diff --git a/.vscode/launch.json b/.vscode/launch.json
index da960590820e75304cf639ae25258c29ff1f7d18..45f353f6037f90e4c8a7fa8bb5d291991391278e 100644
--- a/.vscode/launch.json
+++ b/.vscode/launch.json
@@ -84,7 +84,7 @@
       "cwd": "${workspaceFolder}",
       "program": "${workspaceFolder}/.pyenv/bin/pytest",
       "args": [
-        "-sv", "tests/test_normalizing.py::test_normalizer[parsers/wien2k-tests/data/parsers/wien2k/ok/ok.scf]"
+        "-sv", "tests/test_normalizing.py::test_normalizer[parsers/wien2k-tests/data/parsers/wien2k/AlN/AlN_ZB.scf]"
       ]
     },
 
diff --git a/test_file_name.json b/test_file_name.json
index f74d8ee579d99765bbc34cdbe403bb55540205e6..cb5160004401be58e22cd7993052f5db32dc26d2 100644
--- a/test_file_name.json
+++ b/test_file_name.json
@@ -3,109 +3,61 @@
     "_name": "section_run",
     "_gIndex": 0,
     "calculation_file_uri": "nmd://uri",
-    "program_version": "CARBON",
     "program_basis_set_type": "(L)APW+lo",
-    "program_name": "exciting",
+    "program_name": "WIEN2k",
+    "program_version": "14.2 15/10/2014",
+    "x_wien2k_header": {
+      "_name": "x_wien2k_header",
+      "_gIndex": 0,
+      "x_wien2k_release_date": "15/10/2014",
+      "x_wien2k_version": "14.2"
+    },
     "section_method": {
       "_name": "section_method",
-      "_gIndex": 0,
-      "smearing_width": 4.35974394e-21,
-      "smearing_kind": "gaussian",
-      "x_exciting_scf_threshold_potential_change_list": 4.3597439399999995e-24,
-      "x_exciting_scf_threshold_energy_change": 4.3597439399999995e-24,
-      "x_exciting_scf_threshold_charge_change_list": 1e-05,
-      "electronic_structure_method": "DFT",
-      "scf_threshold_energy_change": 4.3597439399999995e-24,
-      "x_exciting_scf_threshold_potential_change": 4.3597439399999995e-24,
-      "x_exciting_scf_threshold_charge_change": 1e-05,
-      "section_XC_functionals": [
-        {
-          "_name": "section_XC_functionals",
-          "_gIndex": 0,
-          "XC_functional_name": "LDA_C_PW"
-        },
-        {
-          "_name": "section_XC_functionals",
-          "_gIndex": 1,
-          "XC_functional_name": "LDA_X_PZ"
-        }
-      ]
+      "_gIndex": 0
     },
     "section_system": {
       "_name": "section_system",
       "_gIndex": 0,
-      "x_exciting_clathrates": false,
+      "x_wien2k_system_nameIn": "AlN_ZB                                                                         ",
+      "x_wien2k_nonequiv_atoms": 2,
+      "x_wien2k_calc_mode": "MODE OF CALC=RELA unit=bohr                                                    ",
+      "x_wien2k_angle_between_unit_axis_alfa": 90.0,
+      "x_wien2k_angle_between_unit_axis_beta": 90.0,
+      "x_wien2k_angle_between_unit_axis_gamma": 90.0,
+      "x_wien2k_unit_cell_param_a": 8.277004e-10,
+      "x_wien2k_unit_cell_param_b": 8.277004e-10,
+      "x_wien2k_unit_cell_param_c": 8.277004e-10,
+      "atom_labels": [
+        "Al",
+        "N"
+      ],
+      "configuration_raw_gid": "sgUtDcF4eBwKE5TFydAzB0WcZUYQo",
+      "atom_species": [
+        13,
+        7
+      ],
+      "chemical_composition": "AlN",
+      "chemical_composition_reduced": "AlN",
+      "chemical_composition_bulk_reduced": "AlN",
+      "system_type": "Molecule / Cluster",
       "simulation_cell": [
         [
-          2.7146790907371e-10,
-          2.7146790907371e-10,
+          8.277004e-10, 
+          0.0, 
           0.0
-        ],
-        [
-          2.7146790907371e-10,
-          0.0,
-          2.7146790907371e-10
-        ],
-        [
-          0.0,
-          2.7146790907371e-10,
-          2.7146790907371e-10
-        ]
-      ],
-      "x_exciting_simulation_reciprocal_cell": [
-        [
-          11572611526.952097,
-          11572611526.952097,
-          -11572611526.952097
-        ],
+        ], 
         [
-          11572611526.952097,
-          -11572611526.952097,
-          11572611526.952097
-        ],
+          0.0, 
+          8.277004e-10, 
+          0.0
+        ], 
         [
-          -11572611526.952097,
-          11572611526.952097,
-          11572611526.952097
+          0.0, 
+          0.0, 
+          8.277004e-10
         ]
       ],
-      "x_exciting_unit_cell_volume": 4.001156046123446e-29,
-      "x_exciting_brillouin_zone_volume": 6.199463619336048e+30,
-      "x_exciting_muffin_tin_radius": 1.1112721424070001e-10,
-      "x_exciting_muffin_tin_points": 300,
-      "x_exciting_number_of_atoms": 2,
-      "x_exciting_number_kpoint_x": 4,
-      "x_exciting_number_kpoint_y": 4,
-      "x_exciting_number_kpoint_z": 4,
-      "x_exciting_number_kpoints": 8,
-      "x_exciting_rgkmax": 7.0,
-      "x_exciting_gkmax": 62990870785.6034,
-      "x_exciting_gmaxvr": 226767135054.9394,
-      "x_exciting_gvector_size_x": 30,
-      "x_exciting_gvector_size_y": 30,
-      "x_exciting_gvector_size_z": 30,
-      "x_exciting_gvector_total": 7799,
-      "x_exciting_lmaxapw": 8,
-      "x_exciting_nuclear_charge": -28.0,
-      "x_exciting_electronic_charge": 28.0,
-      "x_exciting_core_charge_initial": 20.0,
-      "x_exciting_valence_charge_initial": 8.0,
-      "x_exciting_empty_states": 5,
-      "x_exciting_valence_states": 10,
-      "x_exciting_hamiltonian_size": 184,
-      "x_exciting_pw": 176,
-      "x_exciting_lo": 8,
-      "x_exciting_smearing_type": "Gaussian",
-      "x_exciting_potential_mixing": "multisecant Broyden ",
-      "configuration_raw_gid": "si1AW37kCWZMn_sAsexxV3shtVzNv",
-      "atom_species": [
-        14,
-        14
-      ],
-      "chemical_composition": "SiSi",
-      "chemical_composition_reduced": "Si2",
-      "chemical_composition_bulk_reduced": "Si2",
-      "system_type": "Bulk",
       "configuration_periodic_dimensions": [
         true, 
         true, 
@@ -118,46 +70,48 @@
           0.0
         ], 
         [
-          1.35733954536855e-10, 
-          1.35733954536855e-10, 
-          1.35733954536855e-10
+          2.5e-11, 
+          2.5e-11, 
+          2.5e-11
         ]
       ],
-      "atom_labels": [
-        "Si", 
-        "Si"
+      "x_wien2k_section_equiv_atoms": [
+        {
+          "_name": "x_wien2k_section_equiv_atoms",
+          "_gIndex": 0,
+          "x_wien2k_atom_pos_x": 0.0,
+          "x_wien2k_atom_pos_y": 0.0,
+          "x_wien2k_atom_pos_z": 0.0,
+          "x_wien2k_NPT": 781,
+          "x_wien2k_R0": 0.0001,
+          "x_wien2k_RMT": 1.75,
+          "x_wien2k_atom_name": "Al",
+          "x_wien2k_atomic_number_Z": 13.0
+        },
+        {
+          "_name": "x_wien2k_section_equiv_atoms",
+          "_gIndex": 1,
+          "x_wien2k_atom_pos_x": 2.5e-11,
+          "x_wien2k_atom_pos_y": 2.5e-11,
+          "x_wien2k_atom_pos_z": 2.5e-11,
+          "x_wien2k_NPT": 781,
+          "x_wien2k_R0": 0.0001,
+          "x_wien2k_RMT": 1.49,
+          "x_wien2k_atom_name": "N",
+          "x_wien2k_atomic_number_Z": 7.0
+        }
       ],
-      "x_exciting_section_atoms_group": {
-        "_name": "x_exciting_section_atoms_group",
-        "_gIndex": 0,
-        "x_exciting_geometry_atom_labels": "Si",
-        "x_exciting_atom_position_format": "lattice",
-        "x_exciting_geometry_atom_number": "2",
-        "x_exciting_geometry_atom_positions_x": 0.25,
-        "x_exciting_geometry_atom_positions_y": 0.25,
-        "x_exciting_geometry_atom_positions_z": 0.25
-      },
-      "x_exciting_section_spin": {
-        "_name": "x_exciting_section_spin",
-        "_gIndex": 0,
-        "x_exciting_spin_treatment": "spin-unpolarised\n"
-      },
-      "x_exciting_section_xc": {
-        "_name": "x_exciting_section_xc",
-        "_gIndex": 0,
-        "x_exciting_xc_functional": 3
-      },
       "section_symmetry": {
         "_name": "section_symmetry",
         "_gIndex": 0,
         "symmetry_method": "Matid (spg)",
-        "space_group_number": 227,
-        "hall_number": 525,
-        "hall_symbol": "F 4d 2 3 -1d",
-        "international_short_symbol": "Fd-3m",
-        "point_group": "m-3m",
-        "crystal_system": "cubic",
-        "bravais_lattice": "cF",
+        "space_group_number": 160,
+        "hall_number": 450,
+        "hall_symbol": "R 3 -2\"",
+        "international_short_symbol": "R3m",
+        "point_group": "3m",
+        "crystal_system": "trigonal",
+        "bravais_lattice": "hR",
         "origin_shift": [
           0.0, 
           0.0, 
@@ -165,19 +119,19 @@
         ],
         "transformation_matrix": [
           [
-            0.5, 
-            0.5, 
-            0.0
+            0.6666666666666667, 
+            -0.33333333333333337, 
+            -0.33333333333333337
           ], 
           [
-            0.5, 
-            0.0, 
-            0.5
+            0.33333333333333337, 
+            0.33333333333333337, 
+            -0.6666666666666667
           ], 
           [
-            0.0, 
-            0.5, 
-            0.5
+            0.33333333333333337, 
+            0.33333333333333337, 
+            0.33333333333333337
           ]
         ],
         "section_std_system": {
@@ -185,19 +139,19 @@
           "_gIndex": 0,
           "lattice_vectors_std": [
             [
-              5.4293581814742, 
+              11.705451312616354, 
               0.0, 
               0.0
             ], 
             [
-              0.0, 
-              5.4293581814742, 
+              -5.852725656308177, 
+              10.137218199487664, 
               0.0
             ], 
             [
               0.0, 
               0.0, 
-              5.4293581814742
+              14.336191462450824
             ]
           ],
           "atom_positions_std": [
@@ -206,51 +160,39 @@
               0.0, 
               0.0
             ], 
-            [
-              0.25, 
-              0.75, 
-              0.75
-            ], 
             [
               0.0, 
-              0.5, 
-              0.5
-            ], 
-            [
-              0.25, 
-              0.25, 
-              0.25
+              0.0, 
+              0.030204165661874754
             ], 
             [
-              0.5, 
-              0.0, 
-              0.5
+              0.6666666666666666, 
+              0.3333333333333333, 
+              0.3333333333333333
             ], 
             [
-              0.75, 
-              0.75, 
-              0.25
+              0.6666666666666666, 
+              0.3333333333333333, 
+              0.36353749899520804
             ], 
             [
-              0.5, 
-              0.5, 
-              0.0
+              0.3333333333333333, 
+              0.6666666666666666, 
+              0.6666666666666666
             ], 
             [
-              0.75, 
-              0.25, 
-              0.75
+              0.3333333333333333, 
+              0.6666666666666666, 
+              0.6968708323285414
             ]
           ],
           "atomic_numbers_std": [
-            14, 
-            14, 
-            14, 
-            14, 
-            14, 
-            14, 
-            14, 
-            14
+            13, 
+            7, 
+            13, 
+            7, 
+            13, 
+            7
           ],
           "wyckoff_letters_std": [
             "a", 
@@ -258,19 +200,15 @@
             "a", 
             "a", 
             "a", 
-            "a", 
-            "a", 
             "a"
           ],
           "equivalent_atoms_std": [
             0, 
+            1, 
             0, 
+            1, 
             0, 
-            0, 
-            0, 
-            0, 
-            0, 
-            0
+            1
           ]
         },
         "section_primitive_system": {
@@ -278,19 +216,19 @@
           "_gIndex": 0,
           "lattice_vectors_primitive": [
             [
-              0.0, 
-              2.7146790907371, 
-              2.7146790907371
+              5.852725656308177, 
+              3.3790727331625545, 
+              4.778730487483608
             ], 
             [
-              2.7146790907371, 
-              0.0, 
-              2.7146790907371
+              -5.852725656308177, 
+              3.3790727331625545, 
+              4.778730487483608
             ], 
             [
-              2.7146790907371, 
-              2.7146790907371, 
-              0.0
+              0.0, 
+              -6.758145466325109, 
+              4.778730487483608
             ]
           ],
           "atom_positions_primitive": [
@@ -300,14 +238,14 @@
               -0.0
             ], 
             [
-              0.25, 
-              0.25, 
-              0.25
+              0.030204165661874754, 
+              0.030204165661874754, 
+              0.030204165661874758
             ]
           ],
           "atomic_numbers_primitive": [
-            14, 
-            14
+            13, 
+            7
           ],
           "wyckoff_letters_primitive": [
             "a", 
@@ -315,7 +253,7 @@
           ],
           "equivalent_atoms_primitive": [
             0, 
-            0
+            1
           ]
         },
         "section_original_system": {
@@ -327,7 +265,7 @@
           ],
           "equivalent_atoms_original": [
             0, 
-            0
+            1
           ]
         }
       }
@@ -335,247 +273,144 @@
     "section_single_configuration_calculation": {
       "_name": "section_single_configuration_calculation",
       "_gIndex": 0,
-      "energy_total": -2.520253298764264e-15,
-      "x_exciting_fermi_energy": 8.770081400500518e-19,
-      "electronic_kinetic_energy": 2.524636933272704e-15,
-      "x_exciting_coulomb_energy": -4.871846049762752e-15,
-      "x_exciting_exchange_energy": -1.6368933726932359e-16,
-      "x_exciting_correlation_energy": -9.35484496129508e-18,
-      "x_exciting_dos_fermi": 0.0,
-      "x_exciting_core_leakage": 0.00460708,
-      "x_exciting_interstitial_charge": 3.89386735,
-      "x_exciting_total_MT_charge": 24.10613265,
-      "x_exciting_gap": 9.312958023832499e-20,
+      "number_of_scf_iterations": 5,
       "single_configuration_to_calculation_method_ref": 0,
       "single_configuration_calculation_to_system_ref": 0,
       "section_scf_iteration": [
         {
           "_name": "section_scf_iteration",
           "_gIndex": 0,
-          "energy_total_scf_iteration": -2.5246069151713516e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.20893570616236e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5215237201264514e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.87292344237206e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.638439433372752e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.363249632065173e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00463657,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.7921182,
-          "x_exciting_total_MT_charge_scf_iteration": 24.2078818,
-          "x_exciting_gap_scf_iteration": 1.6972456999956362e-19,
-          "x_exciting_time_scf_iteration": 2.32
+          "x_wien2k_iteration_number": 17,
+          "x_wien2k_nr_of_independent_atoms": 2,
+          "x_wien2k_total_atoms": 2,
+          "x_wien2k_system_name": "AlN_ZB                                                      ",
+          "x_wien2k_lattice_const_a": 8.277,
+          "x_wien2k_lattice_const_b": 8.277,
+          "x_wien2k_lattice_const_c": 8.277,
+          "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+          "x_wien2k_nr_kpts": 1661.0,
+          "x_wien2k_ene_gap": 5.305808862675802e-19,
+          "x_wien2k_ene_gap_eV": 3.31,
+          "x_wien2k_noe": 16.0,
+          "x_wien2k_fermi_ene": 9.831842105563587e-19,
+          "x_wien2k_atom_nr": "002",
+          "x_wien2k_sphere_nr": "2",
+          "x_wien2k_tot_val_charge_sphere": 3.7166,
+          "x_wien2k_tot_val_charge_cell": 16.0,
+          "x_wien2k_density_at_nucleus_core": 200.425841,
+          "x_wien2k_density_at_nucleus_semicore": 0.0,
+          "x_wien2k_density_at_nucleus_tot": 209.030393,
+          "x_wien2k_density_at_nucleus_valence": 8.604552,
+          "x_wien2k_charge_distance": 4.34e-05,
+          "x_wien2k_energy_total": -1.2978206487011596e-15
         },
         {
           "_name": "section_scf_iteration",
           "_gIndex": 1,
-          "energy_total_scf_iteration": -2.522777338468727e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.40393397336674e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5227743314225392e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.8724095281380854e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.637819188733461e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.360222923432267e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00464447,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.82607742,
-          "x_exciting_total_MT_charge_scf_iteration": 24.17392258,
-          "x_exciting_gap_scf_iteration": 1.448474351035296e-19,
-          "x_exciting_time_scf_iteration": 3.88,
-          "x_exciting_effective_potential_convergence_scf_iteration": 7.2407935278702e-20,
-          "x_exciting_energy_convergence_scf_iteration": 0.419652,
-          "x_exciting_charge_convergence_scf_iteration": 0.00310683
+          "x_wien2k_iteration_number": 18,
+          "x_wien2k_nr_of_independent_atoms": 2,
+          "x_wien2k_total_atoms": 2,
+          "x_wien2k_system_name": "AlN_ZB                                                      ",
+          "x_wien2k_lattice_const_a": 8.277,
+          "x_wien2k_lattice_const_b": 8.277,
+          "x_wien2k_lattice_const_c": 8.277,
+          "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+          "x_wien2k_nr_kpts": 1661.0,
+          "x_wien2k_ene_gap": 5.305808862675802e-19,
+          "x_wien2k_ene_gap_eV": 3.31,
+          "x_wien2k_noe": 16.0,
+          "x_wien2k_fermi_ene": 9.831915078964362e-19,
+          "x_wien2k_atom_nr": "002",
+          "x_wien2k_sphere_nr": "2",
+          "x_wien2k_tot_val_charge_sphere": 3.7166,
+          "x_wien2k_tot_val_charge_cell": 16.0,
+          "x_wien2k_density_at_nucleus_core": 200.425842,
+          "x_wien2k_density_at_nucleus_semicore": 0.0,
+          "x_wien2k_density_at_nucleus_tot": 209.030375,
+          "x_wien2k_density_at_nucleus_valence": 8.604533,
+          "x_wien2k_charge_distance": 3.19e-05,
+          "x_wien2k_energy_total": -1.2978206484613737e-15
         },
         {
           "_name": "section_scf_iteration",
           "_gIndex": 2,
-          "energy_total_scf_iteration": -2.5215692172370784e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.543906168406804e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5236273086103947e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.8720976662806084e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6374076463445008e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.358094976012592e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00464422,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.85110032,
-          "x_exciting_total_MT_charge_scf_iteration": 24.14889968,
-          "x_exciting_gap_scf_iteration": 1.2639612680066158e-19,
-          "x_exciting_time_scf_iteration": 5.47,
-          "x_exciting_effective_potential_convergence_scf_iteration": 4.7201639715197996e-20,
-          "x_exciting_energy_convergence_scf_iteration": 0.277108,
-          "x_exciting_charge_convergence_scf_iteration": 0.00229889
+          "x_wien2k_iteration_number": 19,
+          "x_wien2k_nr_of_independent_atoms": 2,
+          "x_wien2k_total_atoms": 2,
+          "x_wien2k_system_name": "AlN_ZB                                                      ",
+          "x_wien2k_lattice_const_a": 8.277,
+          "x_wien2k_lattice_const_b": 8.277,
+          "x_wien2k_lattice_const_c": 8.277,
+          "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+          "x_wien2k_nr_kpts": 1661.0,
+          "x_wien2k_ene_gap": 5.305808862675802e-19,
+          "x_wien2k_ene_gap_eV": 3.31,
+          "x_wien2k_noe": 16.0,
+          "x_wien2k_fermi_ene": 9.831860318395572e-19,
+          "x_wien2k_atom_nr": "002",
+          "x_wien2k_sphere_nr": "2",
+          "x_wien2k_tot_val_charge_sphere": 3.7166,
+          "x_wien2k_tot_val_charge_cell": 16.0,
+          "x_wien2k_density_at_nucleus_core": 200.425841,
+          "x_wien2k_density_at_nucleus_semicore": 0.0,
+          "x_wien2k_density_at_nucleus_tot": 209.030388,
+          "x_wien2k_density_at_nucleus_valence": 8.604547,
+          "x_wien2k_charge_distance": 4.15e-05,
+          "x_wien2k_energy_total": -1.2978206484831725e-15
         },
         {
           "_name": "section_scf_iteration",
           "_gIndex": 3,
-          "energy_total_scf_iteration": -2.5204044792070122e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.76592133283297e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5245556112741734e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.8719107860310094e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.636943109524052e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.354993541368555e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460193,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89281519,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10718481,
-          "x_exciting_gap_scf_iteration": 9.359437253976839e-20,
-          "x_exciting_time_scf_iteration": 7.04,
-          "x_exciting_effective_potential_convergence_scf_iteration": 2.5449089703522597e-21,
-          "x_exciting_energy_convergence_scf_iteration": 0.267157,
-          "x_exciting_charge_convergence_scf_iteration": 0.00400366
+          "x_wien2k_iteration_number": 20,
+          "x_wien2k_nr_of_independent_atoms": 2,
+          "x_wien2k_total_atoms": 2,
+          "x_wien2k_system_name": "AlN_ZB                                                      ",
+          "x_wien2k_lattice_const_a": 8.277,
+          "x_wien2k_lattice_const_b": 8.277,
+          "x_wien2k_lattice_const_c": 8.277,
+          "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+          "x_wien2k_nr_kpts": 1661.0,
+          "x_wien2k_ene_gap": 5.305808862675802e-19,
+          "x_wien2k_ene_gap_eV": 3.31,
+          "x_wien2k_noe": 16.0,
+          "x_wien2k_fermi_ene": 9.832005016130369e-19,
+          "x_wien2k_atom_nr": "002",
+          "x_wien2k_sphere_nr": "2",
+          "x_wien2k_tot_val_charge_sphere": 3.7166,
+          "x_wien2k_tot_val_charge_cell": 16.0,
+          "x_wien2k_density_at_nucleus_core": 200.425844,
+          "x_wien2k_density_at_nucleus_semicore": 0.0,
+          "x_wien2k_density_at_nucleus_tot": 209.030353,
+          "x_wien2k_density_at_nucleus_valence": 8.604509,
+          "x_wien2k_charge_distance": 2.05e-05,
+          "x_wien2k_energy_total": -1.297820648417776e-15
         },
         {
           "_name": "section_scf_iteration",
           "_gIndex": 4,
-          "energy_total_scf_iteration": -2.5202479907760173e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.769190268839181e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5246338961878804e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871838105480942e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6368893979146859e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.354841735084564e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460746,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89378868,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10621132,
-          "x_exciting_gap_scf_iteration": 9.31964151129252e-20,
-          "x_exciting_time_scf_iteration": 8.61,
-          "x_exciting_effective_potential_convergence_scf_iteration": 2.1009170072466001e-22,
-          "x_exciting_energy_convergence_scf_iteration": 0.035894,
-          "x_exciting_charge_convergence_scf_iteration": 8.39117e-05
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 5,
-          "energy_total_scf_iteration": -2.5202524250715787e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.77022440010175e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5246386123844853e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871846845023645e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.636893489970348e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484347898214e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460708,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89389898,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10610102,
-          "x_exciting_gap_scf_iteration": 9.31101357803526e-20,
-          "x_exciting_time_scf_iteration": 10.18,
-          "x_exciting_effective_potential_convergence_scf_iteration": 2.7544775018041197e-23,
-          "x_exciting_energy_convergence_scf_iteration": 0.00101711,
-          "x_exciting_charge_convergence_scf_iteration": 1.6122e-05
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 6,
-          "energy_total_scf_iteration": -2.520253424455682e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.770088812065216e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.524636893250255e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871846130025638e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6368934263180865e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484504848996e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460707,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89386737,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10613263,
-          "x_exciting_gap_scf_iteration": 9.31291006664916e-20,
-          "x_exciting_time_scf_iteration": 12.0,
-          "x_exciting_effective_potential_convergence_scf_iteration": 2.2470251059078202e-24,
-          "x_exciting_energy_convergence_scf_iteration": 0.000229228,
-          "x_exciting_charge_convergence_scf_iteration": 3.04357e-06
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 7,
-          "energy_total_scf_iteration": -2.5202532928350123e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.770080964526125e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5246369331855096e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.8718460440950854e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.636893369641415e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460708,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89386728,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10613272,
-          "x_exciting_gap_scf_iteration": 9.312966743320381e-20,
-          "x_exciting_time_scf_iteration": 13.87,
-          "x_exciting_effective_potential_convergence_scf_iteration": 1.42657797307104e-25,
-          "x_exciting_energy_convergence_scf_iteration": 3.01922e-05,
-          "x_exciting_charge_convergence_scf_iteration": 1.12491e-07
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 8,
-          "energy_total_scf_iteration": -2.5202532990694463e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.5246369332291068e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871846050067935e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460708,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
-          "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
-          "x_exciting_time_scf_iteration": 15.47,
-          "x_exciting_effective_potential_convergence_scf_iteration": 7.3971339455586e-27,
-          "x_exciting_energy_convergence_scf_iteration": 1.43386e-06,
-          "x_exciting_charge_convergence_scf_iteration": 1.12626e-08
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 9,
-          "energy_total_scf_iteration": -2.5202532987206665e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.524636933272704e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871846049762752e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460708,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
-          "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
-          "x_exciting_time_scf_iteration": 17.12,
-          "x_exciting_effective_potential_convergence_scf_iteration": 6.3664904781426e-28,
-          "x_exciting_energy_convergence_scf_iteration": 8.46192e-08,
-          "x_exciting_charge_convergence_scf_iteration": 2.31526e-10
-        },
-        {
-          "_name": "section_scf_iteration",
-          "_gIndex": 10,
-          "energy_total_scf_iteration": -2.520253298764264e-15,
-          "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
-          "electronic_kinetic_energy_scf_iteration": 2.524636933272704e-15,
-          "x_exciting_coulomb_energy_scf_iteration": -4.871846049762752e-15,
-          "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
-          "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
-          "x_exciting_dos_fermi_scf_iteration": 0.0,
-          "x_exciting_core_charge_scf_iteration": 20.0,
-          "x_exciting_core_leakage_scf_iteration": 0.00460708,
-          "x_exciting_valence_charge_scf_iteration": 8.0,
-          "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
-          "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
-          "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
-          "x_exciting_time_scf_iteration": 18.72,
-          "x_exciting_effective_potential_convergence_scf_iteration": 1.7501145708584403e-29,
-          "x_exciting_energy_convergence_scf_iteration": 6.27119e-09,
-          "x_exciting_charge_convergence_scf_iteration": 2.3064e-11
+          "x_wien2k_iteration_number": 21,
+          "x_wien2k_nr_of_independent_atoms": 2,
+          "x_wien2k_total_atoms": 2,
+          "x_wien2k_system_name": "AlN_ZB                                                      ",
+          "x_wien2k_lattice_const_a": 8.277,
+          "x_wien2k_lattice_const_b": 8.277,
+          "x_wien2k_lattice_const_c": 8.277,
+          "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+          "x_wien2k_nr_kpts": 1661.0,
+          "x_wien2k_ene_gap": 5.305808862675802e-19,
+          "x_wien2k_ene_gap_eV": 3.31,
+          "x_wien2k_noe": 16.0,
+          "x_wien2k_fermi_ene": 9.831969381759998e-19,
+          "x_wien2k_atom_nr": "002",
+          "x_wien2k_sphere_nr": "2",
+          "x_wien2k_tot_val_charge_sphere": 3.7166,
+          "x_wien2k_tot_val_charge_cell": 16.0,
+          "x_wien2k_density_at_nucleus_core": 200.425865,
+          "x_wien2k_density_at_nucleus_semicore": 0.0,
+          "x_wien2k_density_at_nucleus_tot": 209.030383,
+          "x_wien2k_density_at_nucleus_valence": 8.604518,
+          "x_wien2k_charge_distance": 2.7e-06,
+          "x_wien2k_energy_total": -1.2978206482869837e-15
         }
       ]
     }
@@ -596,19 +431,20 @@
       "_name": "section_repository_parserdata",
       "_gIndex": 0,
       "repository_checksum": "test_calc_hash",
-      "repository_program_name": "exciting",
-      "repository_code_version": "CARBON",
+      "repository_program_name": "WIEN2k",
+      "repository_code_version": "14.2",
       "repository_parser_id": "testParser",
-      "repository_chemical_formula": "Si2",
+      "repository_chemical_formula": "AlN",
       "repository_atomic_elements": [
-        "Si"
+        "N",
+        "Al"
       ],
       "repository_atomic_elements_count": 2,
-      "repository_system_type": "Bulk",
-      "repository_crystal_system": "cubic",
-      "repository_spacegroup_nr": 227,
+      "repository_system_type": "Molecule / Cluster",
+      "repository_crystal_system": "trigonal",
+      "repository_spacegroup_nr": 160,
       "repository_basis_set_type": "(L)APW+lo",
-      "repository_xc_treatment": "LDA"
+      "repository_xc_treatment": "unavailable"
     }
   }
 }
\ No newline at end of file
diff --git a/tests/data/parsers/bigdft/log-H-ixcLDA.out b/tests/data/parsers/bigdft/log-H-ixcLDA.out
deleted file mode 100644
index 6e0120a5a2ae82b35008f5be862a27ecbf02b41a..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/log-H-ixcLDA.out
+++ /dev/null
@@ -1,555 +0,0 @@
----
- Code logo:
-   "__________________________________ A fast and precise DFT wavelet code
-   |     |     |     |     |     |
-   |     |     |     |     |     |      BBBB         i       gggggg
-   |_____|_____|_____|_____|_____|     B    B               g
-   |     |  :  |  :  |     |     |    B     B        i     g
-   |     |-0+--|-0+--|     |     |    B    B         i     g        g
-   |_____|__:__|__:__|_____|_____|___ BBBBB          i     g         g
-   |  :  |     |     |  :  |     |    B    B         i     g         g
-   |--+0-|     |     |-0+--|     |    B     B     iiii     g         g
-   |__:__|_____|_____|__:__|_____|    B     B        i      g        g
-   |     |  :  |  :  |     |     |    B BBBB        i        g      g
-   |     |-0+--|-0+--|     |     |    B        iiiii          gggggg
-   |_____|__:__|__:__|_____|_____|__BBBBB
-   |     |     |     |  :  |     |                           TTTTTTTTT
-   |     |     |     |--+0-|     |  DDDDDD          FFFFF        T
-   |_____|_____|_____|__:__|_____| D      D        F        TTTT T
-   |     |     |     |  :  |     |D        D      F        T     T
-   |     |     |     |--+0-|     |D         D     FFFF     T     T
-   |_____|_____|_____|__:__|_____|D___      D     F         T    T
-   |     |     |  :  |     |     |D         D     F          TTTTT
-   |     |     |--+0-|     |     | D        D     F         T    T
-   |_____|_____|__:__|_____|_____|          D     F        T     T
-   |     |     |     |     |     |         D               T    T
-   |     |     |     |     |     |   DDDDDD       F         TTTT
-   |_____|_____|_____|_____|_____|______                    www.bigdft.org   "
- 
- Reference Paper                       : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number                        : 1.7.6.1
- Timestamp of this run                 : 2014-11-27 11:16:37.777
- Root process Hostname                 : localhost
- Number of MPI tasks                   :  1
- OpenMP parallelization                :  Yes
- Maximal OpenMP threads per MPI task   :  8
-  #------------------------------------------------------------------ Code compiling options
- Compilation options:
-   Configure arguments:
-     " 'FC=ifort' 'CC=icc' 'CCFLAGS=-O3' '--with-ext-linalg=-lmkl_solver_lp64_sequential 
-     -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group 
-     -lpthread' '--disable-mpi' '--enable-pseudoCFLAGS=-O3' 'CFLAGS=-O2' 'CXXFLAGS=-O3' 
-     'FCFLAGS=-openmp -O3' '--disable-bindings' 'CXX=g++' 'F77=gfortran'"
-   Compilers (CC, FC, CXX)             :  [ icc, ifort, g++ ]
-   Compiler flags:
-     CFLAGS                            : -O2
-     FCFLAGS                           : -openmp -O3
-     CXXFLAGS                          : -O3
-  #------------------------------------------------------------------------ Input parameters
- radical                               : H-ixcLDA-Yes-1.4-cr12
- dft:
-   ixc                                 : -20 #    Exchange-correlation parameter (LDA=1,PBE=11)
-   hgrids                              : 1.4 #    Grid spacing in the three directions (bohr)
-   rmult: [12.0, 8.0] #                           c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
-   output_denspot                      : 2 #      Output of the density or the potential
-   gnrm_cv                             : 1.e-7 #  convergence criterion gradient
-   disablesym                          : Yes #    Disable the symmetry detection
-   ncharge                             : 0 #      Charge of the system
-   elecfield: [0., 0., 0.] #                      Electric field (Ex,Ey,Ez)
-   nspin                               : 1 #      Spin polarization treatment
-   mpol                                : 0 #      Total magnetic moment
-   itermax                             : 50 #     Max. iterations of wfn. opt. steps
-   itermin                             : 0 #      Min. iterations of wfn. opt. steps
-   nrepmax                             : 1 #      Max. number of re-diag. runs
-   ncong                               : 6 #      No. of CG it. for preconditioning eq.
-   idsx                                : 6 #      Wfn. diis history
-   dispersion                          : 0 #      Dispersion correction potential (values 1,2,3,4,5), 0=none
-   inputpsiid                          : 0 #      Input guess wavefunctions
-   output_wf                           : 0 #      Output of the wavefunctions
-   rbuf                                : 0. #     Length of the tail (AU)
-   ncongt                              : 30 #     No. of tail CG iterations
-   norbv                               : 0 #      Davidson subspace dimension (No. virtual orbitals)
-   nvirt                               : 0 #      No. of virtual orbs
-   nplot                               : 0 #      No. of plotted orbs
- perf:
-   multipole_preserving                : Yes #    (EXPERIMENTAL) Preserve the multipole moment of the ionic density
-   outdir                              : ./ #     Writing directory
-   debug                               : No #     Debug option
-   fftcache                            : 8192 #   Cache size for the FFT
-   accel                               : NO #     Acceleration (hardware)
-   ocl_platform                        : ~ #      Chosen OCL platform
-   ocl_devices                         : ~ #      Chosen OCL devices
-   blas                                : No #     CUBLAS acceleration
-   projrad                             : 15. #    Radius of the projector as a function of the maxrad
-   exctxpar                            : OP2P #   Exact exchange parallelisation scheme
-   ig_diag                             : Yes #    Input guess (T=Direct, F=Iterative) diag. of Ham.
-   ig_norbp                            : 5 #      Input guess Orbitals per process for iterative diag.
-   ig_blocks: [300, 800] #                        Input guess Block sizes for orthonormalisation
-   ig_tol                              : 1e-4 #   Input guess Tolerance criterion
-   methortho                           : 0 #      Orthogonalisation
-   rho_commun                          : DEF #    Density communication scheme (DBL, RSC, MIX)
-   psolver_groupsize                   : 0 #      Size of Poisson Solver taskgroups (0=nproc)
-   psolver_accel                       : 0 #      Acceleration of the Poisson Solver (0=none, 1=CUDA)
-   unblock_comms                       : OFF #    Overlap Communications of fields (OFF,DEN,POT)
-   linear                              : OFF #    Linear Input Guess approach
-   tolsym                              : 1e-8 #   Tolerance for symmetry detection
-   signaling                           : No #     Expose calculation results on Network
-   signaltimeout                       : 0 #      Time out on startup for signal connection (in seconds)
-   domain                              : ~ #      Domain to add to the hostname to find the IP
-   inguess_geopt                       : 0 #      Input guess to be used during the optimization
-   store_index                         : Yes #    Store indices or recalculate them for linear scaling
-   verbosity                           : 2 #      Verbosity of the output
-   psp_onfly                           : Yes #    Calculate pseudopotential projectors on the fly
-   pdsyev_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
-   pdgemm_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
-   maxproc_pdsyev                      : 4 #      SCALAPACK linear scaling max num procs
-   maxproc_pdgemm                      : 4 #      SCALAPACK linear scaling max num procs
-   ef_interpol_det                     : 1.e-12 # FOE max determinant of cubic interpolation matrix
-   ef_interpol_chargediff              : 10. #    FOE max charge difference for interpolation
-   mixing_after_inputguess             : 1 #      Mixing step after linear input gues
-   iterative_orthogonalization         : No #     Iterative_orthogonalization for input guess orbitals
-   check_sumrho                        : 2 #      Enables linear sumrho check
-   check_overlap                       : 2 #      Enables linear overlap check
-   experimental_mode                   : No #     Activate the experimental mode in linear scaling
-   write_orbitals                      : No #     Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
-   explicit_locregcenters              : No #     Linear scaling explicitely specify localization centers
-   calculate_KS_residue                : Yes #    Linear scaling calculate Kohn-Sham residue
-   intermediate_forces                 : No #     Linear scaling calculate intermediate forces
-   kappa_conv                          : 0.1 #    Exit kappa for extended input guess (experimental mode)
-   evbounds_nsatur                     : 3 #      Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
-   evboundsshrink_nsatur               : 4 #      maximal number of unsuccessful eigenvalue bounds shrinkings
-   method_updatekernel                 : 0 #      linear scaling update density kernel during the sup. func. optimization (0 
-    #                                              purification, 1 FOE, 2 renormalization)
-   purification_quickreturn            : No #     linear scaling quick return in purification
-   adjust_FOE_temperature              : Yes #    linear scaling dynamic adjustment of the decay length of the FOE error function
-   calculate_gap                       : No #     linear scaling calculate the HOMO LUMO gap
-   loewdin_charge_analysis             : No #     linear scaling perform a Loewdin charge analysis at the end of the calculation
-   check_matrix_compression            : Yes #    linear scaling perform a check of the matrix compression routines
-   correction_co_contra                : No #     linear scaling correction covariant / contravariant gradient
-   fscale_lowerbound                   : 5.e-3 #  linear scaling lower bound for the error function decay length
-   fscale_upperbound                   : 5.e-2 #  linear scaling upper bound for the error function decay length
-   FOE_restart                         : 0 #      Restart method to be used for the FOE method
-   imethod_overlap                     : 1 #      method to calculate the overlap matrices (1=old, 2=new)
-   enable_matrix_taskgroups            : True #   enable the matrix taskgroups
- posinp:
-   positions:
-   - H: [0.0, 0.0, 0.0]
-     Frozen                            : fxyz
-     IGSpin                            : 1
-   properties:
-     format                            : yaml
- psppar.H:
-   Pseudopotential type                : HGH-K
-   Atomic number                       : 1
-   No. of Electrons                    : 1
-   Pseudopotential XC                  : 1
-   Local Pseudo Potential (HGH convention):
-     Rloc                              : 0.2
-     Coefficients (c1 .. c4): [-4.1802368, 0.72507482, 0.0, 0.0]
-   Radii of active regions (AU):
-     Coarse                            : 1.463418464633951
-     Fine                              : 0.2
-     Coarse PSP                        : 0.0
-     Source                            : PSP File
- kpt:
-   method                              : manual # K-point sampling method
-   kpt: #                                         Kpt coordinates
-   -  [0., 0., 0.]
-   wkpt: [1.] #                                   Kpt weights
-   bands                               : No #     For doing band structure calculation
- geopt:
-   method                              : none #   Geometry optimisation method
-   ncount_cluster_x                    : 1 #      Maximum number of force evaluations
-   frac_fluct                          : 1. #     Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
-   forcemax                            : 0. #     Max forces criterion when stop
-   randdis                             : 0. #     Random displacement amplitude
-   betax                               : 4. #     Stepsize for the geometry optimization
- mix:
-   iscf                                : 0 #      Mixing parameters
-   itrpmax                             : 1 #      Maximum number of diagonalisation iterations
-   rpnrm_cv                            : 1e-4 #   Stop criterion on the residue of potential or density
-   norbsempty                          : 0 #      No. of additional bands
-   tel                                 : 0. #     Electronic temperature
-   occopt                              : 1 #      Smearing method
-   alphamix                            : 0. #     Multiplying factors for the mixing
-   alphadiis                           : 2. #     Multiplying factors for the electronic DIIS
- sic:
-   sic_approach                        : none #   SIC (self-interaction correction) method
-   sic_alpha                           : 0. #     SIC downscaling parameter
- tddft:
-   tddft_approach                      : none #   Time-Dependent DFT method
- lin_general:
-   hybrid                              : No #     activate the hybrid mode; if activated, only the low accuracy values will be relevant
-   nit: [100, 100] #                              number of iteration with low/high accuracy
-   rpnrm_cv: [1.e-12, 1.e-12] #                   convergence criterion for low/high accuracy
-   conf_damping                        : -0.5 #   how the confinement should be decreased, only relevant for hybrid mode; negative -> 
-    #                                              automatic
-   taylor_order                        : 0 #      order of the Taylor approximation; 0 -> exact
-   max_inversion_error                 : 1.d0 #   linear scaling maximal error of the Taylor approximations to calculate the inverse of 
-    #                                              the overlap matrix
-   output_wf                           : 0 #      output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
-   calc_dipole                         : No #     calculate dipole
-   calc_pulay: [No, No] #                         calculate Pulay forces (old/new version)
-   subspace_diag                       : No #     diagonalization at the end
-   extra_states                        : 0 #      extra states to optimize (dmin only)
- lin_basis:
-   nit: [4, 5] #                                  maximal number of iterations in the optimization of the 
-    #                                              support functions
-   idsx: [6, 6] #                                 DIIS history for optimization of the support functions 
-    #                                              (low/high accuracy); 0 -> SD
-   gnrm_cv: [1.e-2, 1.e-4] #                      convergence criterion for the optimization of the support functions 
-    #                                              (low/high accuracy)
-   deltae_cv                           : 1.e-4 #  total relative energy difference to stop the optimization ('experimental_mode' only)
-   gnrm_dyn                            : 1.e-4 #  dynamic convergence criterion ('experimental_mode' only)
-   min_gnrm_for_dynamic                : 1.e-3 #  minimal gnrm to active the dynamic gnrm criterion
-   alpha_diis                          : 1.0 #    multiplicator for DIIS
-   alpha_sd                            : 1.0 #    initial step size for SD
-   nstep_prec                          : 5 #      number of iterations in the preconditioner
-   fix_basis                           : 1.e-10 # fix the support functions if the density change is below this threshold
-   correction_orthoconstraint          : 1 #      correction for the slight non-orthonormality in the orthoconstraint
- lin_kernel:
-   nstep: [1, 1] #                                number of steps taken when updating the coefficients via 
-    #                                              direct minimization for each iteration of 
-    #                                              the density kernel loop
-   nit: [5, 5] #                                  number of iterations in the (self-consistent) 
-    #                                              optimization of the density kernel
-   idsx_coeff: [0, 0] #                           DIIS history for direct mininimization
-   idsx: [0, 0] #                                 mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
-   alphamix: [0.5, 0.5] #                         mixing parameter (low/high accuracy)
-   gnrm_cv_coeff: [1.e-5, 1.e-5] #                convergence criterion on the gradient for direct minimization
-   rpnrm_cv: [1.e-10, 1.e-10] #                   convergence criterion (change in density/potential) for the kernel 
-    #                                              optimization
-   linear_method                       : DIAG #   method to optimize the density kernel
-   mixing_method                       : DEN #    quantity to be mixed
-   alpha_sd_coeff                      : 0.2 #    initial step size for SD for direct minimization
-   alpha_fit_coeff                     : No #     update the SD step size by fitting a quadratic polynomial to the energy along the 
-    #                                              direction of the gradient during direct 
-    #                                              mininimization.
-   eval_range_foe: [-0.5, 0.5] #                  lower and upper bound of the eigenvalue spectrum, will be adjusted 
-    #                                              automatically if chosen unproperly
-   fscale_foe                          : 2.e-2 #  decay length of the error function
- lin_basis_params:
-   nbasis                              : 4 #      number of support functions per atom
-   ao_confinement                      : 8.3e-3 # prefactor for the input guess confining potential
-   confinement: [8.3e-3, 0.0] #                   prefactor for the confining potential (low/high accuracy)
-   rloc: [7.0, 7.0] #                             localization radius for the support functions
-   rloc_kernel                         : 9.0 #    localization radius for the density kernel
-   rloc_kernel_foe                     : 14.0 #   cutoff radius for the FOE matrix vector multiplications
-  #--------------------------------------------------------------------------------------- |
- Data Writing directory                : ./data-H-ixcLDA-Yes-1.4-cr12/
-  #---------------------------------- Input Atomic System (file: H-ixcLDA-Yes-1.4-cr12.yaml)
- Atomic System Properties:
-   Number of atomic types              :  1
-   Number of atoms                     :  1
-   Types of atoms                      :  [ H ]
-   Fixed atoms: [at. 0001(H) 111]
-   Boundary Conditions                 : Free #Code: F
-   Number of Symmetries                :  0
-   Space group                         : disabled
-  #-------------- Geometry optimization Input Parameters (file: H-ixcLDA-Yes-1.4-cr12.geopt)
- Geometry Optimization Parameters:
-   Maximum steps                       :  1
-   Algorithm                           : none
-   Random atomic displacement          :  0.0E+00
-   Fluctuation in forces               :  1.0E+00
-   Maximum in forces                   :  0.0E+00
-   Steepest descent step               :  4.0E+00
- Material acceleration                 :  No #iproc=0
-  #------------------------------------------------------------------------ Input parameters
- DFT parameters:
-   eXchange Correlation:
-     XC ID                             :  &ixc -20
-     Exchange-Correlation reference    : "XC: Teter 93"
-     XC functional implementation      : libXC
-     Reference Papers:
-     - "Comput. Phys. Commun. 183, 2272 (2012)"
-     - "S Goedecker, M Teter, J Hutter, PRB 54, 1703 (1996)"
-     Spin polarization                 :  No
- Basis set definition:
-   Suggested Grid Spacings (a0)        :  [  1.40,  1.40,  1.40 ]
-   Coarse and Fine Radii Multipliers   :  [  12.0,  8.0 ]
- Self-Consistent Cycle Parameters:
-   Wavefunction:
-     Gradient Norm Threshold           :  &gnrm_cv  1.0E-07
-     CG Steps for Preconditioner       :  6
-     DIIS History length               :  6
-     Max. Wfn Iterations               :  &itermax  50
-     Max. Subspace Diagonalizations    :  1
-     Input wavefunction policy         : LCAO # 0
-     Output wavefunction policy        : none # 0
-     Output grid policy                : dens. + pot. # 2
-     Output grid format                : text # 0
-     Virtual orbitals                  :  0
-     Number of plotted density orbitals:  0
-   Density/Potential:
-     Max. Iterations                   :  1
- Post Optimization Parameters:
-   Finite-Size Effect estimation:
-     Scheduled                         :  No
-  #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol                              : H #Type No.  01
-   No. of Electrons                    :  1
-   No. of Atoms                        :  1
-   Radii of active regions (AU):
-     Coarse                            :  1.46342
-     Fine                              :  0.20000
-     Coarse PSP                        :  0.00000
-     Source                            : PSP File
-   Grid Spacing threshold (AU)         :  0.50
-    #WARNING: Chosen Grid spacings seem too high for the H atom type. At you own risk!
-   Pseudopotential type                : HGH-K
-   Local Pseudo Potential (HGH convention):
-     Rloc                              :  0.20000
-     Coefficients (c1 .. c4)           :  [ -4.18024,  0.72507,  0.00000,  0.00000 ]
-   No. of projectors                   :  0
-   PSP XC                              : "XC: Teter 93"
-  #-------------------------------------------------------------------------- Atom Positions
- Atomic positions within the cell (Atomic and Grid Units):
- - H: {AU:  [  17.500,  17.500,  17.500 ], GU:  [  12.500,  12.500,  12.500 ]} # 0001
- Rigid Shift Applied (AU)              :  [  17.500,  17.500,  17.500 ]
- Atomic structure:
-   Positions:
-   -  {H: [ 17.50000000,  17.50000000,  17.50000000],  # [  12.50,  12.50,  12.50 ] 0001
- IGSpin:  1, Frozen: fxyz}
-   Rigid Shift Applied (AU)            :  [  17.500,  17.500,  17.500 ]
-  #------------------------------------------------------------------------- Grid properties
- Box Grid spacings                     :  [  1.4000,  1.4000,  1.4000 ]
- Sizes of the simulation domain:
-   AU                                  :  [  35.000,  35.000,  35.000 ]
-   Angstroem                           :  [  18.521,  18.521,  18.521 ]
-   Grid Spacing Units                  :  [  25,  25,  25 ]
-   High resolution region boundaries (GU):
-     From                              :  [  12,  12,  12 ]
-     To                                :  [  13,  13,  13 ]
- High Res. box is treated separately   :  Yes
-  #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
-   MPI tasks                           :  1
-   OpenMP threads per MPI task         :  8
- Poisson Kernel Creation:
-   Boundary Conditions                 : Free
-   Memory Requirements per MPI task:
-     Density (MB)                      :  4.20
-     Kernel (MB)                       :  4.36
-     Full Grid Arrays (MB)             :  4.05
- Wavefunctions Descriptors, full simulation domain:
-   Coarse resolution grid:
-     No. of segments                   :  492
-     No. of points                     :  8240
-   Fine resolution grid:
-     No. of segments                   :  4
-     No. of points                     :  8
-  #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons             :  1
- Spin treatment                        : Averaged
-  #WARNING: Odd number of electrons, no closed shell system
- Orbitals Repartition:
-   MPI tasks  0- 0                     :  1
- Total Number of Orbitals              :  1
- Input Occupation Numbers:
- - Occupation Numbers: {Orbital No. 1:  1.0000}
- Wavefunctions memory occupation for root MPI process:  0 MB 64 KB 832 B
- NonLocal PSP Projectors Descriptors:
-   Creation strategy                   : On-the-fly
-   Total number of projectors          :  0
-   Total number of components          :  0
-   Percent of zero components          :  0
-  #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
-   Subspace Matrix                     : 0.1 #    (Number of Orbitals: 1)
-   Single orbital                      : 0.65 #   (Number of Components: 8296)
-   All (distributed) orbitals          : 0.130 #  (Number of Orbitals per MPI task: 1)
-   Wavefunction storage size           : 0.908 #  (DIIS/SD workspaces included)
-   Nonlocal Pseudopotential Arrays     : 0.0
-   Full Uncompressed (ISF) grid        : 4.56
-   Workspaces storage size             : 0.255
- Accumulated memory requirements during principal run stages (MiB.KiB):
-   Kernel calculation                  : 47.989
-   Density Construction                : 23.788
-   Poisson Solver                      : 38.906
-   Hamiltonian application             : 23.926
-   Orbitals Orthonormalization         : 23.926
- Estimated Memory Peak (MB)            :  47
- Ion-Ion interaction energy            :  0.00000000000000E+00
-  #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge                    : -1.000000000000
- Poisson Solver:
-   BC                                  : Free
-   Box                                 :  [  81,  81,  81 ]
-   MPI tasks                           :  1
-  #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
-   Total No. of Atomic Input Orbitals  :  1
-   Atomic Input Orbital Generation:
-   -  {Atom Type: H, Electronic configuration: {s: [ 1.00]}}
-   Wavelet conversion succeeded        :  Yes
-   Deviation from normalization        :  1.66E-02
-   GPU acceleration                    :  No
-   Total electronic charge             :  0.999859219106
-   Poisson Solver:
-     BC                                : Free
-     Box                               :  [  81,  81,  81 ]
-     MPI tasks                         :  1
-   Expected kinetic energy             :  0.9158077765
-   Energies: {Ekin:  9.36902337617E-01, Epot: -8.71825128601E-01, EH:  4.18332769027E-01, 
-               EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01}
-   EKS                                 : -2.51591647085844139E-01
-   Input Guess Overlap Matrices: {Calculated:  Yes, Diagonalized:  Yes}
-    #Eigenvalues and New Occupation Numbers
-   Orbitals: [
- {e:  6.507720901574E-02, f:  1.0000}] # 00001
-   IG wavefunctions defined            :  Yes
-   Accuracy estimation for this run:
-     Energy                            :  2.11E-02
-     Convergence Criterion             :  2.11E-02
-  #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
-   - Subspace Optimization: &itrep001-01
-       Wavefunctions Iterations:
-       -  { #---------------------------------------------------------------------- iter: 1
- GPU acceleration:  No, Total electronic charge:  0.999859219106, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  9.36902337617E-01, Epot: -8.71825128601E-01, EH:  4.18332769027E-01, 
-             EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01}, 
- iter:  1, EKS: -2.51591647085843029E-01, gnrm:  4.59E-01, D:  1.11E-15, 
- DIIS weights: [ 1.00E+00,  1.00E+00], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 2
- GPU acceleration:  No, Total electronic charge:  0.999960752808, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  4.33000180242E-01, Epot: -6.33727991893E-01, EH:  2.88205455597E-01, 
-             EXC: -2.36003670747E-01, EvXC: -3.07535205691E-01}, 
- iter:  2, EKS: -4.17401732303644413E-01, gnrm:  6.34E-02, D: -1.66E-01, 
- DIIS weights: [-1.43E-01,  1.14E+00, -2.46E-03], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 3
- GPU acceleration:  No, Total electronic charge:  0.999970053647, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59920980569E-01, Epot: -5.85471948230E-01, EH:  2.61335563808E-01, 
-             EXC: -2.15992521994E-01, EvXC: -2.81319928932E-01}, 
- iter:  3, EKS: -4.21559124531182827E-01, gnrm:  1.39E-02, D: -4.16E-03, 
- DIIS weights: [-1.49E-02,  1.27E-01,  8.88E-01, -1.09E-05], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 4
- GPU acceleration:  No, Total electronic charge:  0.999971036177, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.60146254036E-01, Epot: -5.85027441769E-01, EH:  2.62240006221E-01, 
-             EXC: -2.16612351260E-01, EvXC: -2.82127826700E-01}, 
- iter:  4, EKS: -4.21605718513896610E-01, gnrm:  4.96E-03, D: -4.66E-05, 
- DIIS weights: [-1.61E-03,  4.23E-03, -2.66E-01,  1.26E+00, -2.62E-07], 
-     Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 5
- GPU acceleration:  No, Total electronic charge:  0.999971578065, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59440423110E-01, Epot: -5.84262068816E-01, EH:  2.62313288767E-01, 
-             EXC: -2.16644520021E-01, EvXC: -2.82168432645E-01}, 
- iter:  5, EKS: -4.21611021848423917E-01, gnrm:  8.48E-04, D: -5.30E-06, 
- DIIS weights: [-1.49E-04, -5.95E-05,  2.36E-03, -1.19E-01,  1.12E+00, -4.16E-09], 
-     Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 6
- GPU acceleration:  No, Total electronic charge:  0.999971680363, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59247785701E-01, Epot: -5.84083455922E-01, EH:  2.62293565210E-01, 
-             EXC: -2.16626367697E-01, EvXC: -2.82144440224E-01}, 
- iter:  6, EKS: -4.21611162902910341E-01, gnrm:  1.14E-04, D: -1.41E-07, 
- DIIS weights: [-2.08E-05,  1.66E-04,  2.57E-03, -1.47E-03, -1.43E-01,  1.14E+00, 
-                -8.94E-11],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 7
- GPU acceleration:  No, Total electronic charge:  0.999971694586, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59219372518E-01, Epot: -5.84058127872E-01, EH:  2.62289359425E-01, 
-             EXC: -2.16622819035E-01, EvXC: -2.82139768496E-01}, 
- iter:  7, EKS: -4.21611165317927750E-01, gnrm:  1.20E-05, D: -2.42E-09, 
- DIIS weights: [ 7.96E-06, -4.68E-05,  2.22E-04, -5.74E-03, -6.64E-02,  1.07E+00, 
-                -1.86E-12],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 8
- GPU acceleration:  No, Total electronic charge:  0.999971696101, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59216957676E-01, Epot: -5.84055811287E-01, EH:  2.62289208736E-01, 
-             EXC: -2.16622659007E-01, EvXC: -2.82139556009E-01}, 
- iter:  8, EKS: -4.21611165344959848E-01, gnrm:  4.71E-07, D: -2.70E-11, 
- DIIS weights: [-3.47E-05,  1.66E-04,  1.16E-03, -4.34E-03, -1.17E-01,  1.12E+00, 
-                -2.73E-14],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 9
- GPU acceleration:  No, Total electronic charge:  0.999971696127, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59216955731E-01, Epot: -5.84055797016E-01, EH:  2.62289224296E-01, 
-             EXC: -2.16622669666E-01, EvXC: -2.82139569902E-01}, 
- iter:  9, EKS: -4.21611165345084082E-01, gnrm:  1.03E-07, D: -1.24E-13, 
- DIIS weights: [ 4.01E-06, -2.08E-04,  1.58E-03,  5.62E-03, -1.58E-01,  1.15E+00, 
-                -7.72E-16],           Orthogonalization Method:  0}
-       -  { #--------------------------------------------------------------------- iter: 10
- GPU acceleration:  No, Total electronic charge:  0.999971696117, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes, 
- Energies: {Ekin:  3.59216975130E-01, Epot: -5.84055813466E-01, EH:  2.62289228219E-01, 
-             EXC: -2.16622672792E-01, EvXC: -2.82139574002E-01}, 
- iter:  10, EKS: -4.21611165345090633E-01, gnrm:  1.09E-08, D: -6.55E-15, 
- DIIS weights: [ 1.54E-06, -2.29E-04,  1.47E-03,  1.63E-02, -2.95E-01,  1.28E+00, 
-                -1.68E-17],           Orthogonalization Method:  0}
-       -  &FINAL001  { #---------------------------------------------------------- iter: 11
- GPU acceleration:  No, Total electronic charge:  0.999971696116, 
- Poisson Solver: {BC: Free, Box:  [  81,  81,  81 ], MPI tasks:  1}, 
- Hamiltonian Applied:  Yes, 
- iter:  11, EKS: -4.21611165345089023E-01, gnrm:  1.09E-08, D:  1.61E-15,  #FINAL
- Energies: {Ekin:  3.59216977222E-01, Epot: -5.84055815364E-01, EH:  2.62289228486E-01, 
-             EXC: -2.16622673025E-01, EvXC: -2.82139574308E-01}, 
- SCF criterion:  0}
-       Non-Hermiticity of Hamiltonian in the Subspace:  0.00E+00
-        #Eigenvalues and New Occupation Numbers
-       Orbitals: [
- {e: -2.248388381422E-01, f:  1.0000}] # 00001
- Last Iteration                        : *FINAL001
- Writing external potential in file    : external_potential
- Writing local potential in file       : local_potential
-  #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration                      :  No
- Total electronic charge               :  0.999971696116
- Poisson Solver:
-   BC                                  : Free
-   Box                                 :  [  81,  81,  81 ]
-   MPI tasks                           :  1
- Electric Dipole Moment (AU):
-   P vector                            :  [  1.9305E-03,  1.9305E-03,  1.9305E-03 ]
-   norm(P)                             :  3.343769E-03
- Electric Dipole Moment (Debye):
-   P vector                            :  [  4.9069E-03,  4.9069E-03,  4.9069E-03 ]
-   norm(P)                             :  8.499013E-03
- Writing electronic density in file    : electronic_density
- Writing Hartree potential in file     : hartree_potential
- Calculate local forces: {Leaked force:  0.00000E+00}
- Calculate Non Local forces            :  No
- Average noise forces: {x: -8.79502427E-03, y: -8.79502427E-03, z: -8.79502427E-03, 
-                    total:  1.52334289E-02}
- Clean forces norm (Ha/Bohr): {maxval:  0.000000000000E+00, fnrm2:  0.000000000000E+00}
- Raw forces norm (Ha/Bohr): {maxval:  1.523342889455E-02, fnrm2:  2.320573558854E-04}
-  #--------------------------------------------------------------------------- Atomic Forces
- Atomic Forces (Ha/Bohr):
- -  {H: [ 0.000000000000E+00,  0.000000000000E+00,  0.000000000000E+00]} # 0001
-  #-------------------------------- Warnings obtained during the run, check their relevance!
- WARNINGS:
- - Chosen Grid spacings seem too high for the H atom type. At you own risk!
- - Odd number of electrons, no closed shell system
-  #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
-   CPU time (s)                        :  27.46
-   Elapsed time (s)                    :  13.94
- Memory Consumption Report:
-   Tot. No. of Allocations             :  1362
-   Tot. No. of Deallocations           :  1362
-   Remaining Memory (B)                :  0
-   Memory occupation:
-     Peak Value (MB)                   :  69.472
-     for the array                     : wz
-     in the routine                    : input_wf
-     Memory Peak of process            : 53.992 MB
- Max No. of dictionaries used          :  2902 #( 838 still in use)
- Number of dictionary folders allocated:  1
diff --git a/tests/data/parsers/bigdft/output.out b/tests/data/parsers/bigdft/output.out
deleted file mode 100644
index 0279db2fc876fd0bfed2cb6ba3c31246b4b4521c..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/output.out
+++ /dev/null
@@ -1,707 +0,0 @@
----
- Code logo:
-   "__________________________________ A fast and precise DFT wavelet code
-   |     |     |     |     |     |
-   |     |     |     |     |     |      BBBB         i       gggggg
-   |_____|_____|_____|_____|_____|     B    B               g
-   |     |  :  |  :  |     |     |    B     B        i     g
-   |     |-0+--|-0+--|     |     |    B    B         i     g        g
-   |_____|__:__|__:__|_____|_____|___ BBBBB          i     g         g
-   |  :  |     |     |  :  |     |    B    B         i     g         g
-   |--+0-|     |     |-0+--|     |    B     B     iiii     g         g
-   |__:__|_____|_____|__:__|_____|    B     B        i      g        g
-   |     |  :  |  :  |     |     |    B BBBB        i        g      g
-   |     |-0+--|-0+--|     |     |    B        iiiii          gggggg
-   |_____|__:__|__:__|_____|_____|__BBBBB
-   |     |     |     |  :  |     |                           TTTTTTTTT
-   |     |     |     |--+0-|     |  DDDDDD          FFFFF        T
-   |_____|_____|_____|__:__|_____| D      D        F        TTTT T
-   |     |     |     |  :  |     |D        D      F        T     T
-   |     |     |     |--+0-|     |D         D     FFFF     T     T
-   |_____|_____|_____|__:__|_____|D___      D     F         T    T
-   |     |     |  :  |     |     |D         D     F          TTTTT
-   |     |     |--+0-|     |     | D        D     F         T    T
-   |_____|_____|__:__|_____|_____|          D     F        T     T
-   |     |     |     |     |     |         D               T    T
-   |     |     |     |     |     |   DDDDDD       F         TTTT
-   |_____|_____|_____|_____|_____|______                    www.bigdft.org   "
-
- Reference Paper                       : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number                        : 1.8
- Timestamp of this run                 : 2016-11-11 13:02:23.583
- Root process Hostname                 : lenovo700
- Number of MPI tasks                   :  1
- OpenMP parallelization                :  Yes
- Maximal OpenMP threads per MPI task   :  8
-  #------------------------------------------------------------------ Code compiling options
- Compilation options:
-   Configure arguments:
-     " '--prefix' '/home/lauri/bigdft-suite/build/install' 'FC=mpif90' 'FCFLAGS=-O2
-     -fopenmp' 'CFLAGS=-O2 -fopenmp' 'LIBS=-llapack -lblas -ldl'
-     'LDFLAGS=-L/home/lauri/bigdft-suite/build/install/lib '
-     'C_INCLUDE_PATH=/home/lauri/bigdft-suite/build/install/include'
-     'PKG_CONFIG_PATH=/home/lauri/bigdft-suite/build/install/lib/pkgconfig:/home/lauri/bigdft
-     -suite/build/install/share/pkgconfig:/usr/lib/x86_64-linux-gnu/pkgconfig:/usr/lib/pkgcon
-     fig:/usr/share/pkgconfig'"
-   Compilers (CC, FC, CXX)             :  [ gcc, mpif90, g++ ]
-   Compiler flags:
-     CFLAGS                            : -O2 -fopenmp
-     FCFLAGS                           : -O2 -fopenmp
-     CXXFLAGS                          : -g -O2
-  #------------------------------------------------------------------------ Input parameters
- radical                               : null
- outdir                                : ./
- logfile                               : No
- run_from_files                        : Yes
- psolver:
-   kernel:
-     screening                         : 0 #      Mu screening parameter
-     isf_order                         : 16 #     Order of the Interpolating Scaling Function family
-     stress_tensor                     : Yes #    Triggers the calculation of the stress tensor
-   environment:
-     cavity                            : none #   Type of the cavity
-     cavitation                        : Yes #    Triggers the evaluation of the extra cavitation terms
-     gammaS                            : 72.0 #   Cavitation term, surface tension of the solvent [dyn/cm]
-     alphaS                            : -22.0 #  Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
-     betaV                             : -0.35 #  Proportionality of dispersion free energy in term of volume integral [GPa]
-     input_guess                       : Yes #    Triggers the input guess procedure of gps_algorithm
-     fd_order                          : 16 #     Order of the Finite-difference derivatives for the GPS solver
-     itermax                           : 50 #     Maximum number of iterations of the GPS outer loop
-     minres                            : 1.e-8 #  Convergence threshold of the loop
-     pb_method                         : none #   Defines the method for the Poisson Boltzmann Equation
-   setup:
-     accel                             : none #   Material Acceleration
-     taskgroup_size                    : 0 #      Size of the taskgroups of the Poisson Solver
-     global_data                       : No #     Charge density and Electrostatic potential are given by global arrays
-     verbose                           : Yes #    Verbosity switch
-     output                            : none #   Quantities to be plotted after the main solver routine
- dft:
-   hgrids: [0.45, 0.45, 0.45] #                   Grid spacing in the three directions (bohr)
-   rmult: [5., 8.] #                              c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
-   ixc                                 : 1 #      Exchange-correlation parameter (LDA=1,PBE=11)
-   qcharge                             : 0 #      Charge of the system. Can be integer or real.
-   elecfield: [0., 0., 0.] #                      Electric field (Ex,Ey,Ez)
-   nspin                               : 1 #      Spin polarization treatment
-   mpol                                : 0 #      Total magnetic moment
-   gnrm_cv                             : 1.e-4 #  convergence criterion gradient
-   itermax                             : 50 #     Max. iterations of wfn. opt. steps
-   itermin                             : 0 #      Minimal iterations of wfn. optimzed steps
-   nrepmax                             : 1 #      Max. number of re-diag. runs
-   ncong                               : 6 #      No. of CG it. for preconditioning eq.
-   idsx                                : 6 #      Wfn. diis history
-   dispersion                          : 0 #      Dispersion correction potential (values 1,2,3,4,5), 0=none
-   inputpsiid                          : 0 #      Input guess wavefunctions
-   output_wf                           : 0 #      Output of the support functions
-   output_denspot                      : 0 #      Output of the density or the potential
-   rbuf                                : 0. #     Length of the tail (AU)
-   ncongt                              : 30 #     No. of tail CG iterations
-   norbv                               : 0 #      Davidson subspace dimension (No. virtual orbitals)
-   nvirt                               : 0 #      No. of virtual orbs
-   nplot                               : 0 #      No. of plotted orbs
-   gnrm_cv_virt                        : 1.e-4 #  convergence criterion gradient for virtual orbitals
-   itermax_virt                        : 50 #     Max. iterations of wfn. opt. steps for virtual orbitals
-   disablesym                          : No #     Disable the symmetry detection
-   external_potential:
-     values                            : __not_a_value__
-   calculate_strten                    : Yes #    Boolean to activate the calculation of the stress tensor. Might be set to No for
-    #                                              performance reasons
-   plot_mppot_axes: [-1, -1, -1] #                Plot the potential generated by the multipoles along axes through this
-    #                                              point. Negative values mean no plot.
-   plot_pot_axes: [-1, -1, -1] #                  Plot the potential along axes through this point. Negative values mean
-    #                                              no plot.
-   occupancy_control                   : None #   Dictionary of the atomic matrices to be applied for a given iteration number
-   itermax_occ_ctrl                    : 0 #      Number of iterations of occupancy control scheme. Should be between itermin and
-    #                                              itermax
- output:
-   atomic_density_matrix               : None #   Dictionary of the atoms for which the atomic density matrix has to be plotted
- kpt:
-   method                              : manual # K-point sampling method
-   kpt: #                                         Kpt coordinates
-   -  [0., 0., 0.]
-   wkpt: [1.] #                                   Kpt weights
-   bands                               : No #     For doing band structure calculation
- geopt:
-   method                              : none #   Geometry optimisation method
-   ncount_cluster_x                    : 1 #      Maximum number of force evaluations
-   frac_fluct                          : 1. #     Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
-   forcemax                            : 0. #     Max forces criterion when stop
-   randdis                             : 0. #     Random displacement amplitude
-   betax                               : 4. #     Stepsize for the geometry optimization
-   beta_stretchx                       : 5e-1 #   Stepsize for steepest descent in stretching mode direction (only if in biomode)
- md:
-   mdsteps                             : 0 #      Number of MD steps
-   print_frequency                     : 1 #      Printing frequency for energy.dat and Trajectory.xyz files
-   temperature                         : 300.d0 # Initial temperature in Kelvin
-   timestep                            : 20.d0 #  Time step for integration (in a.u.)
-   no_translation                      : No #     Logical input to set translational correction
-   thermostat                          : none #   Activates a thermostat for MD
-   wavefunction_extrapolation          : 0 #      Activates the wavefunction extrapolation for MD
-   restart_nose                        : No #     Restart Nose Hoover Chain information from md.restart
-   restart_pos                         : No #     Restart nuclear position information from md.restart
-   restart_vel                         : No #     Restart nuclear velocities information from md.restart
- mix:
-   iscf                                : 0 #      Mixing parameters
-   itrpmax                             : 1 #      Maximum number of diagonalisation iterations
-   rpnrm_cv                            : 1.e-4 #  Stop criterion on the residue of potential or density
-   norbsempty                          : 0 #      No. of additional bands
-   tel                                 : 0. #     Electronic temperature
-   occopt                              : 1 #      Smearing method
-   alphamix                            : 0. #     Multiplying factors for the mixing
-   alphadiis                           : 2. #     Multiplying factors for the electronic DIIS
- sic:
-   sic_approach                        : none #   SIC (self-interaction correction) method
-   sic_alpha                           : 0. #     SIC downscaling parameter
- tddft:
-   tddft_approach                      : none #   Time-Dependent DFT method
-   decompose_perturbation              : none #   Indicate the directory of the perturbation to be decomposed in the basis of empty
-    #                                              states
- mode:
-   method                              : dft #    Run method of BigDFT call
-   add_coulomb_force                   : No #     Boolean to add coulomb force on top of any of above selected force
- perf:
-   debug                               : No #     Debug option
-   profiling_depth                     : -1 #     maximum level of the profiling for the tracking of the routines
-   fftcache                            : 8192 #   Cache size for the FFT
-   accel                               : NO #     Acceleration (hardware)
-   ocl_platform                        : ~ #      Chosen OCL platform
-   ocl_devices                         : ~ #      Chosen OCL devices
-   blas                                : No #     CUBLAS acceleration
-   projrad                             : 15. #    Radius of the projector as a function of the maxrad
-   exctxpar                            : OP2P #   Exact exchange parallelisation scheme
-   ig_diag                             : Yes #    Input guess (T=Direct, F=Iterative) diag. of Ham.
-   ig_norbp                            : 5 #      Input guess Orbitals per process for iterative diag.
-   ig_blocks: [300, 800] #                        Input guess Block sizes for orthonormalisation
-   ig_tol                              : 1.0e-4 # Input guess Tolerance criterion
-   methortho                           : 0 #      Orthogonalisation
-   rho_commun                          : DEF #    Density communication scheme (DBL, RSC, MIX)
-   unblock_comms                       : OFF #    Overlap Communications of fields (OFF,DEN,POT)
-   linear                              : OFF #    Linear Input Guess approach
-   tolsym                              : 1.0e-8 # Tolerance for symmetry detection
-   signaling                           : No #     Expose calculation results on Network
-   signaltimeout                       : 0 #      Time out on startup for signal connection (in seconds)
-   domain                              : ~ #      Domain to add to the hostname to find the IP
-   inguess_geopt                       : 0 #      Input guess to be used during the optimization
-   store_index                         : Yes #    Store indices or recalculate them for linear scaling
-   verbosity                           : 2 #      Verbosity of the output
-   psp_onfly                           : Yes #    Calculate pseudopotential projectors on the fly
-   multipole_preserving                : No #     (EXPERIMENTAL) Preserve the multipole moment of the ionic density
-   mp_isf                              : 16 #     (EXPERIMENTAL) Interpolating scaling function or lifted dual order for the multipole
-    #                                              preserving
-   pdsyev_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
-   pdgemm_blocksize                    : -8 #     SCALAPACK linear scaling blocksize
-   maxproc_pdsyev                      : 4 #      SCALAPACK linear scaling max num procs
-   maxproc_pdgemm                      : 4 #      SCALAPACK linear scaling max num procs
-   ef_interpol_det                     : 1.e-12 # FOE max determinant of cubic interpolation matrix
-   ef_interpol_chargediff              : 1.0 #    FOE max charge difference for interpolation
-   mixing_after_inputguess             : 1 #      Mixing step after linear input guess
-   iterative_orthogonalization         : No #     Iterative_orthogonalization for input guess orbitals
-   check_sumrho                        : 1 #      Enables linear sumrho check
-   check_overlap                       : 1 #      Enables linear overlap check
-   experimental_mode                   : No #     Activate the experimental mode in linear scaling
-   write_orbitals                      : 0 #      Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
-   explicit_locregcenters              : No #     Linear scaling explicitly specify localization centers
-   calculate_KS_residue                : Yes #    Linear scaling calculate Kohn-Sham residue
-   intermediate_forces                 : No #     Linear scaling calculate intermediate forces
-   kappa_conv                          : 0.1 #    Exit kappa for extended input guess (experimental mode)
-   evbounds_nsatur                     : 3 #      Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
-   evboundsshrink_nsatur               : 4 #      maximal number of unsuccessful eigenvalue bounds shrinkings
-   calculate_gap                       : No #     linear scaling calculate the HOMO LUMO gap
-   loewdin_charge_analysis             : No #     linear scaling perform a Loewdin charge analysis at the end of the calculation
-   coeff_weight_analysis               : No #     linear scaling perform a Loewdin charge analysis of the coefficients for fragment
-    #                                              calculations
-   check_matrix_compression            : Yes #    linear scaling perform a check of the matrix compression routines
-   correction_co_contra                : Yes #    linear scaling correction covariant / contravariant gradient
-   fscale_lowerbound                   : 5.e-3 #  linear scaling lower bound for the error function decay length
-   fscale_upperbound                   : 5.e-2 #  linear scaling upper bound for the error function decay length
-   FOE_restart                         : 0 #      Restart method to be used for the FOE method
-   imethod_overlap                     : 1 #      method to calculate the overlap matrices (1=old, 2=new)
-   enable_matrix_taskgroups            : True #   enable the matrix taskgroups
-   hamapp_radius_incr                  : 8 #      radius enlargement for the Hamiltonian application (in grid points)
-   adjust_kernel_iterations            : True #   enable the adaptive ajustment of the number of kernel iterations
-   adjust_kernel_threshold             : True #   enable the adaptive ajustment of the kernel convergence threshold according to the
-    #                                              support function convergence
-   wf_extent_analysis                  : False #  perform an analysis of the extent of the support functions (and possibly KS orbitals)
-   foe_gap                             : False #  Use the FOE method to calculate the HOMO-LUMO gap at the end of a calculation
- lin_general:
-   hybrid                              : No #     activate the hybrid mode; if activated, only the low accuracy values will be relevant
-   nit: [100, 100] #                              number of iteration with low/high accuracy
-   rpnrm_cv: [1.e-12, 1.e-12] #                   convergence criterion for low/high accuracy
-   conf_damping                        : -0.5 #   how the confinement should be decreased, only relevant for hybrid mode; negative ->
-    #                                              automatic
-   taylor_order                        : 0 #      order of the Taylor approximation; 0 -> exact
-   max_inversion_error                 : 1.d0 #   linear scaling maximal error of the Taylor approximations to calculate the inverse of
-    #                                              the overlap matrix
-   output_wf                           : 0 #      output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
-   output_mat                          : 0 #      output sparse matrices; 0 no output, 1 formatted sparse, 11 formatted dense, 21
-    #                                              formatted both
-   output_coeff                        : 0 #      output KS coefficients; 0 no output, 1 formatted output
-   output_fragments                    : 0 #      output support functions, kernel and coeffs; 0 fragments and full system, 1
-    #                                              fragments only, 2 full system only
-   kernel_restart_mode                 : 0 #      method for restarting kernel; 0 kernel, 1 coefficients, 2 random, 3 diagonal, 4
-    #                                              support function weights
-   kernel_restart_noise                : 0.0d0 #  add random noise to kernel or coefficients when restarting
-   frag_num_neighbours                 : 0 #      number of neighbours to output for each fragment
-   frag_neighbour_cutoff               : 12.0d0 # number of neighbours to output for each fragment
-   cdft_lag_mult_init                  : 0.05d0 # CDFT initial value for Lagrange multiplier
-   cdft_conv_crit                      : 1.e-2 #  CDFT convergence threshold for the constrained charge
-   calc_dipole                         : No #     calculate dipole
-   calc_quadrupole                     : No #     calculate quadrupole
-   subspace_diag                       : No #     diagonalization at the end
-   extra_states                        : 0 #      Number of extra states to include in support function and kernel optimization (dmin
-    #                                              only), must be equal to norbsempty
-   calculate_onsite_overlap            : No #     calculate the onsite overlap matrix (has only an effect if the matrices are all
-    #                                              written to disk)
-   charge_multipoles                   : 0 #      Calculate the atom-centered multipole coefficients; 0 no, 1 old approach Loewdin, 2
-    #                                              new approach Projector
-   support_function_multipoles         : False #  Calculate the multipole moments of the support functions
-   plot_locreg_grids                   : False #  plot the scaling function and wavelets grid of each localization region
-   calculate_FOE_eigenvalues: [0, -1] #           First and last eigenvalue to be calculated using the FOE procedure
-   precision_FOE_eigenvalues           : 5.e-3 #  decay length of the error function used to extract the eigenvalues (i.e. something like
-    #                                              the resolution)
- lin_basis:
-   nit: [4, 5] #                                  maximal number of iterations in the optimization of the
-    #                                              support functions
-   nit_ig                              : 50 #     maximal number of iterations to optimize the support functions in the extended input
-    #                                              guess (experimental mode only)
-   idsx: [6, 6] #                                 DIIS history for optimization of the support functions
-    #                                              (low/high accuracy); 0 -> SD
-   gnrm_cv: [1.e-2, 1.e-4] #                      convergence criterion for the optimization of the support functions
-    #                                              (low/high accuracy)
-   gnrm_ig                             : 1.e-3 #  convergence criterion for the optimization of the support functions in the extended
-    #                                              input guess (experimental mode only)
-   deltae_cv                           : 1.e-4 #  total relative energy difference to stop the optimization ('experimental_mode' only)
-   gnrm_dyn                            : 1.e-4 #  dynamic convergence criterion ('experimental_mode' only)
-   min_gnrm_for_dynamic                : 1.e-3 #  minimal gnrm to active the dynamic gnrm criterion
-   alpha_diis                          : 1.0 #    multiplicator for DIIS
-   alpha_sd                            : 1.0 #    initial step size for SD
-   nstep_prec                          : 5 #      number of iterations in the preconditioner
-   fix_basis                           : 1.e-10 # fix the support functions if the density change is below this threshold
-   correction_orthoconstraint          : 1 #      correction for the slight non-orthonormality in the orthoconstraint
-   orthogonalize_ao                    : Yes #    Orthogonalize the atomic orbitals used as input guess
- lin_kernel:
-   nstep: [1, 1] #                                number of steps taken when updating the coefficients via
-    #                                              direct minimization for each iteration of
-    #                                              the density kernel loop
-   nit: [5, 5] #                                  number of iterations in the (self-consistent)
-    #                                              optimization of the density kernel
-   idsx_coeff: [0, 0] #                           DIIS history for direct mininimization
-   idsx: [0, 0] #                                 mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
-   alphamix: [0.5, 0.5] #                         mixing parameter (low/high accuracy)
-   gnrm_cv_coeff: [1.e-5, 1.e-5] #                convergence criterion on the gradient for direct minimization
-   rpnrm_cv: [1.e-10, 1.e-10] #                   convergence criterion (change in density/potential) for the kernel
-    #                                              optimization
-   linear_method                       : DIAG #   method to optimize the density kernel
-   mixing_method                       : DEN #    quantity to be mixed
-   alpha_sd_coeff                      : 0.2 #    initial step size for SD for direct minimization
-   alpha_fit_coeff                     : No #     Update the SD step size by fitting a quadratic polynomial
-   eval_range_foe: [-0.5, 0.5] #                  Lower and upper bound of the eigenvalue spectrum, will be adjusted
-    #                                              automatically if chosen unproperly
-   fscale_foe                          : 2.e-2 #  decay length of the error function
-   coeff_scaling_factor                : 1.0 #    factor to scale the gradient in direct minimization
-   pexsi_npoles                        : 40 #     number of poles used by PEXSI
-   pexsi_mumin                         : -1.0 #   Initial guess for the lower bound of the chemical potential used by PEXSI
-   pexsi_mumax                         : 1.0 #    initial guess for the upper bound of the chemical potential used by PEXSI
-   pexsi_mu                            : 0.5 #    initial guess for the  chemical potential used by PEXSI
-   pexsi_temperature                   : 1.e-3 #  temperature used by PEXSI
-   pexsi_tol_charge                    : 1.e-3 #  charge tolerance used PEXSI
- lin_basis_params:
-   nbasis                              : 4 #      Number of support functions per atom
-   ao_confinement                      : 8.3e-3 # Prefactor for the input guess confining potential
-   confinement: [8.3e-3, 0.0] #                   Prefactor for the confining potential (low/high accuracy)
-   rloc: [7.0, 7.0] #                             Localization radius for the support functions
-   rloc_kernel                         : 9.0 #    Localization radius for the density kernel
-   rloc_kernel_foe                     : 14.0 #   cutoff radius for the FOE matrix vector multiplications
- psppar.N:
-   Pseudopotential type                : HGH-K
-   Atomic number                       : 7
-   No. of Electrons                    : 5
-   Pseudopotential XC                  : 1
-   Local Pseudo Potential (HGH convention):
-     Rloc                              : 0.28917923
-     Coefficients (c1 .. c4): [-12.23481988, 1.76640728, 0.0, 0.0]
-   NonLocal PSP Parameters:
-   - Channel (l)                       : 0
-     Rloc                              : 0.25660487
-     h_ij terms: [13.55224272, 0.0, 0.0, 0.0, 0.0, 0.0]
-   - Channel (l)                       : 1
-     Rloc                              : 0.27013369
-     h_ij terms: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
-   Source                              : Hard-Coded
-   Radii of active regions (AU):
-     Coarse                            : 1.370256482166319
-     Fine                              : 0.25660487
-     Coarse PSP                        : 0.50650066875
-     Source                            : Hard-Coded
- posinp:
-    #---------------------------------------------- Atomic positions (by default bohr units)
-   units                               : angstroem
-   positions:
-   - N: [0.0, 0.0, 0.0]
-   - N: [0.0, 0.0, 1.114989995956421]
-   properties:
-     format                            : xyz
-     source                            : posinp.xyz
-  #--------------------------------------------------------------------------------------- |
- Data Writing directory                : ./
-  #-------------------------------------------------- Input Atomic System (file: posinp.xyz)
- Atomic System Properties:
-   Number of atomic types              :  1
-   Number of atoms                     :  2
-   Types of atoms                      :  [ N ]
-   Boundary Conditions                 : Free #Code: F
-   Number of Symmetries                :  0
-   Space group                         : disabled
-  #------------------------------ Geometry optimization Input Parameters (file: input.geopt)
- Geometry Optimization Parameters:
-   Maximum steps                       :  1
-   Algorithm                           : none
-   Random atomic displacement          :  0.0E+00
-   Fluctuation in forces               :  1.0E+00
-   Maximum in forces                   :  0.0E+00
-   Steepest descent step               :  4.0E+00
- Material acceleration                 :  No #iproc=0
-  #------------------------------------------------------------------------ Input parameters
- DFT parameters:
-   eXchange Correlation:
-     XC ID                             :  &ixc  1
-     Exchange-Correlation reference    : "XC: Teter 93"
-     XC functional implementation      : ABINIT
-     Spin polarization                 :  No
- Basis set definition:
-   Suggested Grid Spacings (a0)        :  [  0.45,  0.45,  0.45 ]
-   Coarse and Fine Radii Multipliers   :  [  5.0,  8.0 ]
- Self-Consistent Cycle Parameters:
-   Wavefunction:
-     Gradient Norm Threshold           :  &gnrm_cv  1.0E-04
-     CG Steps for Preconditioner       :  6
-     DIIS History length               :  6
-     Max. Wfn Iterations               :  &itermax  50
-     Max. Subspace Diagonalizations    :  1
-     Input wavefunction policy         : INPUT_PSI_LCAO # 0
-     Output wavefunction policy        : NONE # 0
-     Output grid policy                : NONE # 0
-     Virtual orbitals                  :  0
-     Number of plotted density orbitals:  0
-   Density/Potential:
-     Max. Iterations                   :  1
- Post Optimization Parameters:
-   Finite-Size Effect estimation:
-     Scheduled                         :  No
-  #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol                              : N #Type No.  01
-   No. of Electrons                    :  5
-   No. of Atoms                        :  2
-   Radii of active regions (AU):
-     Coarse                            :  1.37026
-     Fine                              :  0.25660
-     Coarse PSP                        :  0.50650
-     Source                            : Hard-Coded
-   Grid Spacing threshold (AU)         :  0.64
-   Pseudopotential type                : HGH-K
-   Local Pseudo Potential (HGH convention):
-     Rloc                              :  0.28918
-     Coefficients (c1 .. c4)           :  [ -12.23482,  1.76641,  0.00000,  0.00000 ]
-   NonLocal PSP Parameters:
-   - Channel (l)                       :  0
-     Rloc                              :  0.25660
-     h_ij matrix:
-     -  [  13.55224,  0.00000,  0.00000 ]
-     -  [  0.00000,  0.00000,  0.00000 ]
-     -  [  0.00000,  0.00000,  0.00000 ]
-   No. of projectors                   :  1
-   PSP XC                              : "XC: Teter 93"
-  #----------------------------------------------- Atom Positions (specified and grid units)
- Atomic structure:
-   Units                               : angstroem
-   Positions:
-   - N: [ 3.571946174,  3.571946174,  3.609775538] # [  15.00,  15.00,  15.16 ] 0001
-   - N: [ 3.571946174,  3.571946174,  4.724765534] # [  15.00,  15.00,  19.84 ] 0002
-   Rigid Shift Applied (AU)            :  [  6.7500,  6.7500,  6.8215 ]
-  #------------------------------------------------------------------------- Grid properties
- Box Grid spacings                     :  [  0.4500,  0.4500,  0.4500 ]
- Sizes of the simulation domain:
-   AU                                  :  [  13.500,  13.500,  15.750 ]
-   Angstroem                           :  [  7.1439,  7.1439,  8.3345 ]
-   Grid Spacing Units                  :  [  30,  30,  35 ]
-   High resolution region boundaries (GU):
-     From                              :  [  11,  11,  11 ]
-     To                                :  [  19,  19,  24 ]
- High Res. box is treated separately   :  Yes
-  #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
-    #---------------------------------------------------------------------- Input parameters
-   kernel:
-     screening                         : 0 #      Mu screening parameter
-     isf_order                         : 16 #     Order of the Interpolating Scaling Function family
-     stress_tensor                     : Yes #    Triggers the calculation of the stress tensor
-   environment:
-     cavity                            : none #   Type of the cavity
-     cavitation                        : Yes #    Triggers the evaluation of the extra cavitation terms
-     gammaS                            : 72.0 #   Cavitation term, surface tension of the solvent [dyn/cm]
-     alphaS                            : -22.0 #  Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
-     betaV                             : -0.35 #  Proportionality of dispersion free energy in term of volume integral [GPa]
-     input_guess                       : Yes #    Triggers the input guess procedure of gps_algorithm
-     fd_order                          : 16 #     Order of the Finite-difference derivatives for the GPS solver
-     itermax                           : 50 #     Maximum number of iterations of the GPS outer loop
-     minres                            : 1.e-8 #  Convergence threshold of the loop
-     pb_method                         : none #   Defines the method for the Poisson Boltzmann Equation
-   setup:
-     accel                             : none #   Material Acceleration
-     taskgroup_size                    : 0 #      Size of the taskgroups of the Poisson Solver
-     global_data                       : No #     Charge density and Electrostatic potential are given by global arrays
-     verbose                           : Yes #    Verbosity switch
-     output                            : none #   Quantities to be plotted after the main solver routine
-   MPI tasks                           :  1
-   OpenMP threads per MPI task         :  8
- Poisson Kernel Creation:
-   Boundary Conditions                 : Free
-   Memory Requirements per MPI task:
-     Density (MB)                      :  7.38
-     Kernel (MB)                       :  7.61
-     Full Grid Arrays (MB)             :  6.38
- Wavefunctions Descriptors, full simulation domain:
-   Coarse resolution grid:
-     No. of segments                   :  876
-     No. of points                     :  18172
-   Fine resolution grid:
-     No. of segments                   :  110
-     No. of points                     :  702
-  #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons             :  10
- Spin treatment                        : Averaged
- Orbitals Repartition:
-   MPI tasks  0- 0                     :  5
- Total Number of Orbitals              :  5
- Input Occupation Numbers:
- - Occupation Numbers: {Orbitals No. 1-5:  2.0000}
- Wavefunctions memory occupation for root MPI process:  0 MB 901 KB 816 B
- NonLocal PSP Projectors Descriptors:
-   Creation strategy                   : On-the-fly
-   Total number of projectors          :  2
-   Total number of components          :  5905
-   Percent of zero components          :  14
-   Size of workspaces                  :  23636
-   Maximum size of masking arrays for a projector:  951
-   Cumulative size of masking arrays   :  1902
- Communication checks:
-   Transpositions                      :  Yes
-   Reverse transpositions              :  Yes
-  #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
-   Subspace Matrix                     : 0.1 #    (Number of Orbitals: 5)
-   Single orbital                      : 0.181 #  (Number of Components: 23086)
-   All (distributed) orbitals          : 1.780 #  (Number of Orbitals per MPI task: 5)
-   Wavefunction storage size           : 12.338 # (DIIS/SD workspaces included)
-   Nonlocal Pseudopotential Arrays     : 0.47
-   Full Uncompressed (ISF) grid        : 6.391
-   Workspaces storage size             : 0.477
- Accumulated memory requirements during principal run stages (MiB.KiB):
-   Kernel calculation                  : 83.719
-   Density Construction                : 51.909
-   Poisson Solver                      : 79.48
-   Hamiltonian application             : 52.243
-   Orbitals Orthonormalization         : 52.243
- Estimated Memory Peak (MB)            :  83
- Ion-Ion interaction energy            :  1.18650663422787E+01
-  #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge                    : -10.000000000000
- Poisson Solver:
-   BC                                  : Free
-   Box                                 :  [  91,  91,  101 ]
-   MPI tasks                           :  1
- Interaction energy ions multipoles    :  0.0
- Interaction energy multipoles multipoles:  0.0
-  #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
-   Total No. of Atomic Input Orbitals  :  8
-   Atomic Input Orbital Generation:
-   -  {Atom Type: N, Electronic configuration: {
- s: [ 2.00],
- p: [ 1.00,  1.00,  1.00]}}
-   Wavelet conversion succeeded        :  Yes
-   Deviation from normalization        :  2.05E-05
-   GPU acceleration                    :  No
-   Total electronic charge             :  9.999998731141
-   Poisson Solver:
-     BC                                : Free
-     Box                               :  [  91,  91,  101 ]
-     MPI tasks                         :  1
-   Expected kinetic energy             :  13.9048146790
-   Energies: {Ekin:  1.39077628900E+01, Epot: -2.18665699073E+01, Enl:  2.33310272888E+00,
-                EH:  2.73028082106E+01,  EXC: -4.69901727500E+00, EvXC: -6.15435941415E+00}
-   EKS                                 : -1.96081040175154442E+01
-   Input Guess Overlap Matrices: {Calculated:  Yes, Diagonalized:  Yes}
-    #Eigenvalues and New Occupation Numbers
-   Orbitals: [
- {e: -1.040786533967E+00, f:  2.0000},  # 00001
- {e: -5.272089296364E-01, f:  2.0000},  # 00002
- {e: -4.411025209214E-01, f:  2.0000},  # 00003
- {e: -4.411012163712E-01, f:  2.0000},  # 00004
- {e: -3.946499923151E-01, f:  2.0000},  # 00005
- {e: -1.011703410493E-01, f:  0.0000},  # 00006
- {e: -1.011696286352E-01, f:  0.0000},  # 00007
- {e:  6.775799490560E-01, f:  0.0000}] # 00008
-   IG wavefunctions defined            :  Yes
-   Accuracy estimation for this run:
-     Energy                            :  2.95E-03
-     Convergence Criterion             :  5.90E-04
-  #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
-   - Subspace Optimization: &itrep001-01
-       Wavefunctions Iterations:
-       -  { #---------------------------------------------------------------------- iter: 1
- GPU acceleration:  No, Total electronic charge:  9.999998907187,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.31555268971E+01, Epot: -2.15786908762E+01, Enl:  1.86116449489E+00,
-              EH:  2.63308588225E+01,  EXC: -4.58275164847E+00, EvXC: -6.00085488206E+00},
- iter:  1, EKS: -1.96096887307935432E+01, gnrm:  3.17E-01, D: -1.58E-03,
- DIIS weights: [ 1.00E+00,  1.00E+00], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 2
- GPU acceleration:  No, Total electronic charge:  9.999998911635,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.44508411437E+01, Epot: -2.17197324334E+01, Enl:  1.88603924516E+00,
-              EH:  2.78363997504E+01,  EXC: -4.81126269619E+00, EvXC: -6.30251508668E+00},
- iter:  2, EKS: -1.98629330621171434E+01, gnrm:  1.01E-01, D: -2.53E-01,
- DIIS weights: [-3.44E-02,  1.03E+00, -3.69E-03], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 3
- GPU acceleration:  No, Total electronic charge:  9.999998874101,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.44411869578E+01, Epot: -2.17469810499E+01, Enl:  1.75966471693E+00,
-              EH:  2.76796262320E+01,  EXC: -4.77628572993E+00, EvXC: -6.25642597000E+00},
- iter:  3, EKS: -1.98805490248799117E+01, gnrm:  4.16E-02, D: -1.76E-02,
- DIIS weights: [-4.35E-02, -3.03E-01,  1.35E+00, -1.53E-04], Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 4
- GPU acceleration:  No, Total electronic charge:  9.999998826002,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45294911882E+01, Epot: -2.18293843168E+01, Enl:  1.76650692353E+00,
-              EH:  2.76953336562E+01,  EXC: -4.77679601676E+00, EvXC: -6.25714802956E+00},
- iter:  4, EKS: -1.98833015062267933E+01, gnrm:  1.08E-02, D: -2.75E-03,
- DIIS weights: [ 8.60E-03,  2.87E-03, -1.93E-01,  1.18E+00, -9.40E-06],
-     Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 5
- GPU acceleration:  No, Total electronic charge:  9.999998813322,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45429965684E+01, Epot: -2.18430956587E+01, Enl:  1.75560375950E+00,
-              EH:  2.76838108599E+01,  EXC: -4.77502857050E+00, EvXC: -6.25481901477E+00},
- iter:  5, EKS: -1.98834494042030414E+01, gnrm:  3.62E-03, D: -1.48E-04,
- DIIS weights: [-2.13E-04,  2.09E-02, -6.57E-02, -2.13E-01,  1.26E+00, -9.07E-07],
-     Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 6
- GPU acceleration:  No, Total electronic charge:  9.999998809276,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45534057718E+01, Epot: -2.18517502440E+01, Enl:  1.75534551625E+00,
-              EH:  2.76854781867E+01,  EXC: -4.77548415617E+00, EvXC: -6.25542157493E+00},
- iter:  6, EKS: -1.98834733816428653E+01, gnrm:  1.79E-03, D: -2.40E-05,
- DIIS weights: [-6.18E-04, -8.84E-03,  3.93E-02, -1.23E-02, -5.50E-01,  1.53E+00,
-                -1.56E-07],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 7
- GPU acceleration:  No, Total electronic charge:  9.999998808800,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45574354724E+01, Epot: -2.18545160038E+01, Enl:  1.75424344147E+00,
-              EH:  2.76856816500E+01,  EXC: -4.77559071591E+00, EvXC: -6.25556259134E+00},
- iter:  7, EKS: -1.98834805221821824E+01, gnrm:  9.80E-04, D: -7.14E-06,
- DIIS weights: [ 6.35E-04,  2.49E-04, -1.39E-02,  1.30E-01, -7.02E-01,  1.59E+00,
-                -4.82E-08],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 8
- GPU acceleration:  No, Total electronic charge:  9.999998808955,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45585865976E+01, Epot: -2.18552611953E+01, Enl:  1.75369436303E+00,
-              EH:  2.76855477173E+01,  EXC: -4.77561167104E+00, EvXC: -6.25559037882E+00},
- iter:  8, EKS: -1.98834829018645678E+01, gnrm:  4.87E-04, D: -2.38E-06,
- DIIS weights: [-1.25E-03, -2.64E-03,  1.22E-02,  1.50E-01, -1.11E+00,  1.95E+00,
-                -7.65E-09],           Orthogonalization Method:  0}
-       -  { #---------------------------------------------------------------------- iter: 9
- GPU acceleration:  No, Total electronic charge:  9.999998809025,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45591635735E+01, Epot: -2.18555567520E+01, Enl:  1.75332018231E+00,
-              EH:  2.76854604236E+01,  EXC: -4.77562597888E+00, EvXC: -6.25560937964E+00},
- iter:  9, EKS: -1.98834836767451435E+01, gnrm:  1.31E-04, D: -7.75E-07,
- DIIS weights: [-1.64E-03, -9.38E-03,  7.64E-02, -3.50E-02, -4.11E-01,  1.38E+00,
-                -6.64E-10],           Orthogonalization Method:  0}
-       -  { #--------------------------------------------------------------------- iter: 10
- GPU acceleration:  No, Total electronic charge:  9.999998809003,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes, Orthoconstraint:  Yes, Preconditioning:  Yes,
- Energies: {Ekin:  1.45591939430E+01, Epot: -2.18555654633E+01, Enl:  1.75324569292E+00,
-              EH:  2.76854068846E+01,  EXC: -4.77562353252E+00, EvXC: -6.25560617828E+00},
- iter:  10, EKS: -1.98834837239079647E+01, gnrm:  3.36E-05, D: -4.72E-08,
- DIIS weights: [ 2.51E-03, -1.69E-02,  3.31E-02,  5.80E-02, -4.50E-01,  1.37E+00,
-                -6.80E-11],           Orthogonalization Method:  0}
-       -  &FINAL001  { #---------------------------------------------------------- iter: 11
- GPU acceleration:  No, Total electronic charge:  9.999998809000,
- Poisson Solver: {BC: Free, Box:  [  91,  91,  101 ], MPI tasks:  1},
- Hamiltonian Applied:  Yes,
- iter:  11, EKS: -1.98834837256869790E+01, gnrm:  3.36E-05, D: -1.78E-09,  #FINAL
- Energies: {Ekin:  1.45591701402E+01, Epot: -2.18555508038E+01, Enl:  1.75324278714E+00,
-              EH:  2.76853941958E+01,  EXC: -4.77562153507E+00, EvXC: -6.25560353939E+00,
-            Eion:  1.18650663423E+01},
- }
-       Non-Hermiticity of Hamiltonian in the Subspace:  4.03E-31
-        #Eigenvalues and New Occupation Numbers
-       Orbitals: [
- {e: -1.031892602676E+00, f:  2.0000},  # 00001
- {e: -4.970106443181E-01, f:  2.0000},  # 00002
- {e: -4.307276296665E-01, f:  2.0000},  # 00003
- {e: -4.307272896460E-01, f:  2.0000},  # 00004
- {e: -3.812107719151E-01, f:  2.0000}] # 00005
- Last Iteration                        : *FINAL001
-  #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration                      :  No
- Total electronic charge               :  9.999998809000
- Poisson Solver:
-   BC                                  : Free
-   Box                                 :  [  91,  91,  101 ]
-   MPI tasks                           :  1
- Multipole analysis origin             :  [  6.75E+00,  6.750000E+00,  7.875000E+00 ]
- Electric Dipole Moment (AU):
-   P vector                            :  [ -5.2306E-04, -5.2306E-04, -5.6277E-04 ]
-   norm(P)                             :  9.294589E-04
- Electric Dipole Moment (Debye):
-   P vector                            :  [ -1.3295E-03, -1.3295E-03, -1.4304E-03 ]
-   norm(P)                             :  2.362449E-03
- Quadrupole Moment (AU):
-   Q matrix:
-   -  [ 1.1003E+00,  1.2565E-04,  3.0382E-04]
-   -  [ 1.2565E-04,  1.1003E+00,  3.0382E-04]
-   -  [ 3.0382E-04,  3.0382E-04, -2.2005E+00]
-   trace                               : -1.83E-12
- Calculate local forces                :  Yes
- Calculate Non Local forces            :  Yes
-  #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
-   CPU time (s)                        :  21.41
-   Elapsed time (s)                    :  3.27
- BigDFT infocode                       :  0
- Average noise forces: {x:  1.13964092E-05, y:  1.13964092E-05, z: -1.80910187E-04,
-                    total:  1.81626683E-04}
- Clean forces norm (Ha/Bohr): {maxval:  5.670554140677E-02, fnrm2:  6.431036852471E-03}
- Raw forces norm (Ha/Bohr): {maxval:  5.683346444573E-02, fnrm2:  6.431070377897E-03}
-  #------------------------------------------------------------------------------ Atomic Forces
- Atomic Forces (Ha/Bohr):
- -  {N: [-1.694065894509E-21, -3.388131789017E-21,  5.670554140677E-02]} # 0001
- -  {N: [ 1.694065894509E-21,  3.388131789017E-21, -5.670554140677E-02]} # 0002
- Energy (Hartree)                      : -1.98834837256869790E+01
- Force Norm (Hartree/Bohr)             :  8.01937457191684022E-02
- Memory Consumption Report:
-   Tot. No. of Allocations             :  3048
-   Tot. No. of Deallocations           :  3048
-   Remaining Memory (B)                :  0
-   Memory occupation:
-     Peak Value (MB)                   :  99.892
-     for the array                     : wz
-     in the routine                    : input_wf
-     Memory Peak of process            : 123.180 MB
- Walltime since initialization         : 00:00:03.590597331
- Max No. of dictionaries used          :  4494 #( 1019 still in use)
- Number of dictionary folders allocated:  1
diff --git a/tests/data/parsers/nwchem/geo_opt/output.out b/tests/data/parsers/nwchem/geo_opt/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/geo_opt/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument  1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O       0.0  0.0  0.0
- H       0.0  0.0  1.0
- H       0.0  1.0  0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print  kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-                                         
-                                         
-
-
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
-
-
-                    Environmental Molecular Sciences Laboratory
-                       Pacific Northwest National Laboratory
-                                Richland, WA 99352
-
-                              Copyright (c) 1994-2015
-                       Pacific Northwest National Laboratory
-                            Battelle Memorial Institute
-
-             NWChem is an open-source computational chemistry package
-                        distributed under the terms of the
-                      Educational Community License (ECL) 2.0
-             A copy of the license is included with this distribution
-                              in the LICENSE.TXT file
-
-                                  ACKNOWLEDGMENT
-                                  --------------
-
-            This software and its documentation were developed at the
-            EMSL at Pacific Northwest National Laboratory, a multiprogram
-            national laboratory, operated for the U.S. Department of Energy
-            by Battelle under Contract Number DE-AC05-76RL01830. Support
-            for this work was provided by the Department of Energy Office
-            of Biological and Environmental Research, Office of Basic
-            Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
-           Job information
-           ---------------
-
-    hostname        = lenovo700
-    program         = nwchem
-    date            = Wed Aug 17 11:37:45 2016
-
-    compiled        = Mon_Feb_15_08:24:17_2016
-    source          = /build/nwchem-MF0R1k/nwchem-6.6+r27746
-    nwchem branch   = 6.6
-    nwchem revision = 27746
-    ga revision     = 10594
-    input           = input.nw
-    prefix          = input.
-    data base       = ./input.db
-    status          = startup
-    nproc           =        1
-    time left       =     -1s
-
-
-
-           Memory information
-           ------------------
-
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
-    verify   = yes
-    hardfail = no 
-
-
-           Directory information
-           ---------------------
-
-  0 permanent = .
-  0 scratch   = .
-
-
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-                        ----------------------------------
-
- Scaling coordinates for geometry "geometry" by  1.889725989
- (inverse scale =  0.529177249)
-
- C2V symmetry detected
-
-          ------
-          auto-z
-          ------
-
-
-                             Geometry "geometry" -> ""
-                             -------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.14142136
-    2 H                    1.0000     0.70710678     0.00000000     0.56568542
-    3 H                    1.0000    -0.70710678     0.00000000     0.56568542
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       8.8410208052
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value
-      ----------- --------  ----- ----- ----- ----- ----- ----------
-    1 Stretch                  1     2                       1.00000
-    2 Stretch                  1     3                       1.00000
-    3 Bend                     2     1     3                90.00000
-
-
-            XYZ format geometry
-            -------------------
-     3
- geometry
- O                     0.00000000     0.00000000    -0.14142136
- H                     0.70710678     0.00000000     0.56568542
- H                    -0.70710678     0.00000000     0.56568542
-
- ==============================================================================
-                                internuclear distances
- ------------------------------------------------------------------------------
-       center one      |      center two      | atomic units |  angstroms
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.88973  |     1.00000
-    3 H                |   1 O                |     1.88973  |     1.00000
- ------------------------------------------------------------------------------
-                         number of included internuclear distances:          2
- ==============================================================================
-
-
-
- ==============================================================================
-                                 internuclear angles
- ------------------------------------------------------------------------------
-        center 1       |       center 2       |       center 3       |  degrees
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |    90.00
- ------------------------------------------------------------------------------
-                            number of included internuclear angles:          1
- ==============================================================================
-
-
-
-  library name resolved from: .nwchemrc
-  library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-  
-                      Basis "ao basis" -> "" (cartesian)
-                      -----
-  H (Hydrogen)
-  ------------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  3.38650000E+01  0.025494
-  1 S  5.09479000E+00  0.190373
-  1 S  1.15879000E+00  0.852161
-
-  2 S  3.25840000E-01  1.000000
-
-  3 S  1.02741000E-01  1.000000
-
-  O (Oxygen)
-  ----------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  8.58850000E+03  0.001895
-  1 S  1.29723000E+03  0.014386
-  1 S  2.99296000E+02  0.070732
-  1 S  8.73771000E+01  0.240001
-  1 S  2.56789000E+01  0.594797
-  1 S  3.74004000E+00  0.280802
-
-  2 S  4.21175000E+01  0.113889
-  2 S  9.62837000E+00  0.920811
-  2 S  2.85332000E+00 -0.003274
-
-  3 P  4.21175000E+01  0.036511
-  3 P  9.62837000E+00  0.237153
-  3 P  2.85332000E+00  0.819702
-
-  4 S  9.05661000E-01  1.000000
-
-  5 P  9.05661000E-01  1.000000
-
-  6 S  2.55611000E-01  1.000000
-
-  7 P  2.55611000E-01  1.000000
-
-  8 D  1.29200000E+00  1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-
-
-                           NWChem Geometry Optimization
-                           ----------------------------
-
-
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold         (gmax) =   0.000450
- rms gradient threshold             (grms) =   0.000300
- maximum cartesian step threshold   (xmax) =   0.001800
- rms cartesian step threshold       (xrms) =   0.001200
- fixed trust radius                (trust) =   0.300000
- maximum step size to saddle      (sadstp) =   0.100000
- energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
- initial hessian option           (inhess) =    0
- line search option               (linopt) =    1
- hessian update option            (modupd) =    1
- saddle point option              (modsad) =    0
- initial eigen-mode to follow     (moddir) =    0
- initial variable to follow       (vardir) =    0
- follow first negative mode     (firstneg) =    T
- apply conjugacy                    (opcg) =    F
- source of zmatrix                         =   autoz   
-
-
-          -------------------
-          Energy Minimization
-          -------------------
-
-
- Names of Z-matrix variables 
-    1              2              3         
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian 
- Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
-
-          --------
-          Step   0
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.14142136
-    2 H                    1.0000     0.70710678     0.00000000     0.56568542
-    3 H                    1.0000    -0.70710678     0.00000000     0.56568542
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       8.8410208052
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           6.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-      Superposition of Atomic Density Guess
-      -------------------------------------
-
- Sum of atomic energies:         -75.77574266
-
-      Non-variational initial energy
-      ------------------------------
-
- Total energy =     -75.874278
- 1-e energy   =    -121.209917
- 2-e energy   =      36.494618
- HOMO         =      -0.460992
- LUMO         =       0.060714
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
-
-           Kinetic energy =     76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222098
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184429
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3783943639 -8.52D+01  3.59D-02  5.01D-01     0.2
-
-           Kinetic energy =     74.474080853784
-
- d= 0,ls=0.0,diis     2    -76.3344301008  4.40D-02  2.14D-02  1.02D+00     0.2
-
-           Kinetic energy =     76.563499897623
-
- d= 0,ls=0.0,diis     3    -76.4271723440 -9.27D-02  2.42D-03  3.10D-02     0.2
-
-           Kinetic energy =     76.195319300833
-
- d= 0,ls=0.0,diis     4    -76.4293867273 -2.21D-03  4.22D-04  3.84D-04     0.3
-
-           Kinetic energy =     76.208234186846
-
- d= 0,ls=0.0,diis     5    -76.4294179747 -3.12D-05  4.73D-05  6.17D-06     0.3
-
-           Kinetic energy =     76.204164606424
-
- d= 0,ls=0.0,diis     6    -76.4294186114 -6.37D-07  1.12D-06  1.04D-08     0.3
-
-
-         Total DFT energy =      -76.429418611381
-      One electron energy =     -122.449124617482
-           Coulomb energy =       46.504206560460
-          Exchange energy =       -8.998933786686
-       Correlation energy =       -0.326587572885
- Nuclear repulsion energy =        8.841020805213
-
- Numeric. integr. density =        9.999999689633
-
-     Total iterative time =      0.3s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.887723D+01  Symmetry=a1
-              MO Center=  6.4D-18,  2.2D-19, -1.4D-01, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552160  1 O  s                  2      0.467343  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.378530D-01  Symmetry=a1
-              MO Center=  1.5D-16, -1.6D-17,  9.9D-02, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534291  1 O  s                 10      0.423625  1 O  s          
-     2     -0.184117  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.414436D-01  Symmetry=b1
-              MO Center= -1.9D-16,  7.9D-18,  1.2D-01, r^2= 8.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361093  1 O  px                11      0.248606  1 O  px         
-     3      0.238019  1 O  px                21      0.189897  2 H  s          
-    24     -0.189897  3 H  s                 20      0.150238  2 H  s          
-    23     -0.150238  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.526231D-01  Symmetry=a1
-              MO Center=  3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10     -0.377832  1 O  s                  9      0.349078  1 O  pz         
-    13      0.319408  1 O  pz                 6     -0.260357  1 O  s          
-     5      0.246884  1 O  pz         
-
- Vector    5  Occ=2.000000D+00  E=-2.457410D-01  Symmetry=b2
-              MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.495690  1 O  py                 8      0.423857  1 O  py         
-     4      0.305438  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 3.057886D-03  Symmetry=a1
-              MO Center= -1.1D-15,  7.3D-17,  7.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.827228  1 O  s                 22     -0.698041  2 H  s          
-    25     -0.698041  3 H  s                 13      0.325335  1 O  pz         
-     9      0.207674  1 O  pz                 6      0.185721  1 O  s          
-
- Vector    7  Occ=0.000000D+00  E= 8.109053D-02  Symmetry=b1
-              MO Center=  7.8D-16,  5.2D-18,  6.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.292663  2 H  s                 25     -1.292663  3 H  s          
-    11     -0.583754  1 O  px                 7     -0.253734  1 O  px         
-     3     -0.188574  1 O  px                21      0.188169  2 H  s          
-    24     -0.188169  3 H  s          
-
- Vector    8  Occ=0.000000D+00  E= 3.151192D-01  Symmetry=b1
-              MO Center= -4.4D-16,  1.8D-18,  2.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.241676  2 H  s                 25      1.241676  3 H  s          
-    21      1.202708  2 H  s                 24     -1.202708  3 H  s          
-    11     -0.601141  1 O  px                 7     -0.164174  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.899828D-01  Symmetry=a1
-              MO Center=  7.9D-16,  5.1D-17,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.537143  2 H  s                 24      1.537143  3 H  s          
-    13     -0.807604  1 O  pz                22     -0.776504  2 H  s          
-    25     -0.776504  3 H  s                 10     -0.736884  1 O  s          
-     9     -0.271174  1 O  pz                 5     -0.157938  1 O  pz         
-     6     -0.157305  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.343501D-01  Symmetry=b2
-              MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.121928  1 O  py                 8     -0.803421  1 O  py         
-     4     -0.273330  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.646430D-01  Symmetry=a1
-              MO Center=  1.4D-16,  3.2D-17, -6.2D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.474111  1 O  pz                 9     -0.747576  1 O  pz         
-    21     -0.510630  2 H  s                 24     -0.510630  3 H  s          
-     6      0.353161  1 O  s                  5     -0.227985  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 8.610439D-01  Symmetry=b1
-              MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.651352  1 O  px                 7     -0.830382  1 O  px         
-    22     -0.765944  2 H  s                 25      0.765944  3 H  s          
-     3     -0.259163  1 O  px                21     -0.231208  2 H  s          
-    24      0.231208  3 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.036645D+00  Symmetry=a1
-              MO Center=  8.3D-16,  1.3D-17,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.135118  1 O  s                  6     -1.408504  1 O  s          
-    13      1.226308  1 O  pz                21     -0.933994  2 H  s          
-    24     -0.933994  3 H  s                 22     -0.272524  2 H  s          
-    25     -0.272524  3 H  s                  9     -0.258569  1 O  pz         
-    14     -0.239882  1 O  dxx               19     -0.234906  1 O  dzz        
-
- Vector   14  Occ=0.000000D+00  E= 1.984319D+00  Symmetry=b1
-              MO Center= -2.1D-16,  2.5D-32,  4.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.653376  2 H  s                 24     -1.653376  3 H  s          
-    20     -0.926353  2 H  s                 23      0.926353  3 H  s          
-    22     -0.868221  2 H  s                 25      0.868221  3 H  s          
-    16     -0.699162  1 O  dxz               11     -0.310510  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.091544D+00  Symmetry=a1
-              MO Center= -1.2D-16, -3.5D-21,  5.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.631955  2 H  s                 24      1.631955  3 H  s          
-    20     -0.997630  2 H  s                 23     -0.997630  3 H  s          
-    22     -0.534556  2 H  s                 25     -0.534556  3 H  s          
-    13     -0.470237  1 O  pz                10     -0.454927  1 O  s          
-    14     -0.240951  1 O  dxx               17      0.217685  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =  -0.11770266
-
- moments of inertia (a.u.)
- ------------------
-           3.196225286295           0.000000000000           0.000000000000
-           0.000000000000           6.795233176450           0.000000000000
-           0.000000000000           0.000000000000           3.599007890155
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.953890      0.476945      0.476945      0.000000
-
-     2   2 0 0     -3.691602     -3.631333     -3.631333      3.571064
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.504464     -2.752232     -2.752232      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.275822     -3.566337     -3.566337      2.856851
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           6.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.267248    0.000000   0.000000  -0.056081
-   2 H       1.336238   0.000000   1.068990   -0.006520   0.000000   0.028040
-   3 H      -1.336238   0.000000   1.068990    0.006520   0.000000   0.028040
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -76.42941861  0.0D+00  0.02444  0.01880  0.00000  0.00000      0.4
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.00000    0.01522
-    2 Stretch                  1     3                       1.00000    0.01522
-    3 Bend                     2     1     3                90.00000   -0.02444
-
- Restricting large step in mode    3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha=  1.00
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.4
-   Time prior to 1st pass:      0.4
-
-           Kinetic energy =     76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4335254523 -8.55D+01  5.71D-03  1.11D-02     0.5
-
-           Kinetic energy =     76.410189861786
-
- d= 0,ls=0.0,diis     2    -76.4347505400 -1.23D-03  1.98D-03  6.29D-03     0.5
-
-           Kinetic energy =     76.153862196243
-
- d= 0,ls=0.0,diis     3    -76.4350567042 -3.06D-04  7.38D-04  3.01D-03     0.6
-
-           Kinetic energy =     76.258009373114
-
- d= 0,ls=0.0,diis     4    -76.4352913238 -2.35D-04  4.28D-05  5.89D-06     0.6
-
-           Kinetic energy =     76.261987855622
-
- d= 0,ls=0.0,diis     5    -76.4352918871 -5.63D-07  1.06D-06  3.44D-09     0.6
-
-
-         Total DFT energy =      -76.435291887120
-      One electron energy =     -122.837809492827
-           Coulomb energy =       46.717635011511
-          Exchange energy =       -9.020290150285
-       Correlation energy =       -0.327702033264
- Nuclear repulsion energy =        9.032874777744
-
- Numeric. integr. density =        9.999998749318
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886839D+01  Symmetry=a1
-              MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552154  1 O  s                  2      0.467311  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.391500D-01  Symmetry=a1
-              MO Center= -1.6D-19,  1.4D-35,  1.3D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536036  1 O  s                 10      0.422767  1 O  s          
-     2     -0.184744  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.656301D-01  Symmetry=b1
-              MO Center= -2.1D-17, -1.4D-17,  1.5D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.360007  1 O  px                 3      0.235959  1 O  px         
-    11      0.235156  1 O  px                21      0.185064  2 H  s          
-    24     -0.185064  3 H  s                 20      0.156094  2 H  s          
-    23     -0.156094  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.336460D-01  Symmetry=a1
-              MO Center=  3.0D-17,  3.8D-34, -1.8D-01, r^2= 7.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.358216  1 O  pz                10     -0.354312  1 O  s          
-    13      0.350978  1 O  pz                 5      0.254973  1 O  pz         
-     6     -0.246579  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.440609D-01  Symmetry=b2
-              MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.497353  1 O  py                 8      0.423148  1 O  py         
-     4      0.304365  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.194875D-02  Symmetry=a1
-              MO Center= -1.7D-15,  5.5D-17,  6.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.869428  1 O  s                 22     -0.721607  2 H  s          
-    25     -0.721607  3 H  s                 13      0.300162  1 O  pz         
-     6      0.193314  1 O  s                  9      0.189483  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.897537D-02  Symmetry=b1
-              MO Center=  1.6D-15,  8.3D-18,  6.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.315447  2 H  s                 25     -1.315447  3 H  s          
-    11     -0.580415  1 O  px                 7     -0.243792  1 O  px         
-     3     -0.180132  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.363894D-01  Symmetry=b1
-              MO Center=  2.2D-16,  3.9D-18,  2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.277047  2 H  s                 24     -1.277047  3 H  s          
-    22     -1.113120  2 H  s                 25      1.113120  3 H  s          
-    11     -0.756672  1 O  px                 7     -0.185276  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.943975D-01  Symmetry=a1
-              MO Center=  1.0D-16, -2.2D-22,  5.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.570711  2 H  s                 24      1.570711  3 H  s          
-    10     -0.861835  1 O  s                 13     -0.811821  1 O  pz         
-    22     -0.747057  2 H  s                 25     -0.747057  3 H  s          
-     9     -0.237618  1 O  pz                 6     -0.161102  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.360069D-01  Symmetry=b2
-              MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.121303  1 O  py                 8     -0.804720  1 O  py         
-     4     -0.273329  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.567592D-01  Symmetry=a1
-              MO Center=  2.2D-17,  5.0D-18, -4.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.445196  1 O  pz                 9     -0.769496  1 O  pz         
-    21     -0.457693  2 H  s                 24     -0.457693  3 H  s          
-     6      0.261025  1 O  s                  5     -0.240287  1 O  pz         
-    10      0.234711  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.643527D-01  Symmetry=b1
-              MO Center=  1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.720158  1 O  px                 7     -0.835036  1 O  px         
-    22     -0.769873  2 H  s                 25      0.769873  3 H  s          
-     3     -0.257443  1 O  px                21     -0.258483  2 H  s          
-    24      0.258483  3 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.035813D+00  Symmetry=a1
-              MO Center= -8.9D-16, -2.6D-18,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.143680  1 O  s                  6     -1.431353  1 O  s          
-    13      1.016882  1 O  pz                21     -0.817331  2 H  s          
-    24     -0.817331  3 H  s                 22     -0.334642  2 H  s          
-    25     -0.334642  3 H  s                 14     -0.250919  1 O  dxx        
-    19     -0.222775  1 O  dzz                9     -0.201033  1 O  pz         
-
- Vector   14  Occ=0.000000D+00  E= 1.987622D+00  Symmetry=b1
-              MO Center= -2.8D-16,  4.9D-32,  4.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.644286  2 H  s                 24     -1.644286  3 H  s          
-    20     -0.910068  2 H  s                 23      0.910068  3 H  s          
-    22     -0.817291  2 H  s                 25      0.817291  3 H  s          
-    16     -0.709549  1 O  dxz               11     -0.387110  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.067281D+00  Symmetry=a1
-              MO Center=  1.7D-16, -9.2D-23,  5.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.675284  2 H  s                 24      1.675284  3 H  s          
-    20     -0.986367  2 H  s                 23     -0.986367  3 H  s          
-    10     -0.586609  1 O  s                 22     -0.522988  2 H  s          
-    25     -0.522988  3 H  s                 13     -0.492682  1 O  pz         
-    14     -0.304859  1 O  dxx               17      0.211572  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =  -0.04015001
-
- moments of inertia (a.u.)
- ------------------
-           2.562431654489           0.000000000000           0.000000000000
-           0.000000000000           6.531347043594           0.000000000000
-           0.000000000000           0.000000000000           3.968915389105
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.913431      0.130522      0.130522      0.652386
-
-     2   2 0 0     -3.372974     -3.655537     -3.655537      3.938100
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.475194     -2.737597     -2.737597      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.344592     -3.338754     -3.338754      2.332915
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy=    -76.435292 mode=downhill
- new step= 1.53                   predicted energy=    -76.436095
-
-          --------
-          Step   1
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06559340
-    2 H                    1.0000     0.75846814     0.00000000     0.52777145
-    3 H                    1.0000    -0.75846814     0.00000000     0.52777145
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.1410541682
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0030584333
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.7
-   Time prior to 1st pass:      0.7
-
-           Kinetic energy =     76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4356161296 -8.56D+01  2.91D-03  3.03D-03     0.7
-
-           Kinetic energy =     76.370020459937
-
- d= 0,ls=0.0,diis     2    -76.4359552178 -3.39D-04  9.91D-04  1.60D-03     0.8
-
-           Kinetic energy =     76.238989207584
-
- d= 0,ls=0.0,diis     3    -76.4360295808 -7.44D-05  3.75D-04  7.98D-04     0.8
-
-           Kinetic energy =     76.293067140943
-
- d= 0,ls=0.0,diis     4    -76.4360910558 -6.15D-05  2.24D-05  1.44D-06     0.8
-
-           Kinetic energy =     76.295047473774
-
- d= 0,ls=0.0,diis     5    -76.4360911945 -1.39D-07  5.98D-07  1.19D-09     0.9
-
-
-         Total DFT energy =      -76.436091194526
-      One electron energy =     -123.051171698386
-           Coulomb energy =       46.834078704526
-          Exchange energy =       -9.031723952362
-       Correlation energy =       -0.328328416551
- Nuclear repulsion energy =        9.141054168247
-
- Numeric. integr. density =       10.000000231088
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886357D+01  Symmetry=a1
-              MO Center=  1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552149  1 O  s                  2      0.467292  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.400739D-01  Symmetry=a1
-              MO Center= -3.2D-17,  1.8D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537054  1 O  s                 10      0.421132  1 O  s          
-     2     -0.185067  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.782817D-01  Symmetry=b1
-              MO Center=  9.0D-17, -1.4D-17,  1.6D-01, r^2= 7.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.359898  1 O  px                 3      0.235321  1 O  px         
-    11      0.228678  1 O  px                21      0.182283  2 H  s          
-    24     -0.182283  3 H  s                 20      0.158832  2 H  s          
-    23     -0.158832  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.239483D-01  Symmetry=a1
-              MO Center= -8.2D-18,  2.8D-17, -1.6D-01, r^2= 6.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.366691  1 O  pz                 9      0.362993  1 O  pz         
-    10     -0.341101  1 O  s                  5      0.259044  1 O  pz         
-     6     -0.238438  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.432770D-01  Symmetry=b2
-              MO Center=  6.8D-17,  3.9D-21, -5.5D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498189  1 O  py                 8      0.422822  1 O  py         
-     4      0.303785  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.617712D-02  Symmetry=a1
-              MO Center= -8.0D-15, -4.2D-17,  6.8D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.893108  1 O  s                 22     -0.732155  2 H  s          
-    25     -0.732155  3 H  s                 13      0.287127  1 O  pz         
-     6      0.197408  1 O  s                  9      0.180042  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.276359D-02  Symmetry=b1
-              MO Center=  9.0D-15, -6.8D-18,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.327419  2 H  s                 25     -1.327419  3 H  s          
-    11     -0.575945  1 O  px                 7     -0.237760  1 O  px         
-     3     -0.175113  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.504070D-01  Symmetry=b1
-              MO Center=  3.5D-15, -5.3D-18,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.328908  2 H  s                 24     -1.328908  3 H  s          
-    22     -1.052430  2 H  s                 25      1.052430  3 H  s          
-    11     -0.849570  1 O  px                 7     -0.195372  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.919035D-01  Symmetry=a1
-              MO Center= -3.8D-15, -2.4D-17,  5.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.574277  2 H  s                 24      1.574277  3 H  s          
-    10     -0.923745  1 O  s                 13     -0.804144  1 O  pz         
-    22     -0.727763  2 H  s                 25     -0.727763  3 H  s          
-     9     -0.216136  1 O  pz                 6     -0.159278  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.368368D-01  Symmetry=b2
-              MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120990  1 O  py                 8     -0.805406  1 O  py         
-     4     -0.273309  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.526955D-01  Symmetry=a1
-              MO Center=  7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.416773  1 O  pz                 9     -0.779645  1 O  pz         
-    21     -0.413770  2 H  s                 24     -0.413770  3 H  s          
-    10      0.287178  1 O  s                  5     -0.246543  1 O  pz         
-     6      0.212840  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.662519D-01  Symmetry=b1
-              MO Center= -5.9D-17,  3.2D-31, -9.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.762563  1 O  px                 7     -0.837224  1 O  px         
-    22     -0.774417  2 H  s                 25      0.774417  3 H  s          
-    21     -0.277954  2 H  s                 24      0.277954  3 H  s          
-     3     -0.256386  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.033844D+00  Symmetry=a1
-              MO Center= -5.8D-16, -2.0D-21,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.124610  1 O  s                  6     -1.439072  1 O  s          
-    13      0.897048  1 O  pz                21     -0.741052  2 H  s          
-    24     -0.741052  3 H  s                 22     -0.368911  2 H  s          
-    25     -0.368911  3 H  s                 14     -0.253810  1 O  dxx        
-    19     -0.216989  1 O  dzz               17     -0.179254  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 1.993161D+00  Symmetry=b1
-              MO Center=  5.0D-15, -2.4D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.646926  2 H  s                 24     -1.646926  3 H  s          
-    20     -0.904310  2 H  s                 23      0.904310  3 H  s          
-    22     -0.793014  2 H  s                 25      0.793014  3 H  s          
-    16     -0.709754  1 O  dxz               11     -0.432786  1 O  px         
-     3      0.157395  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.051346D+00  Symmetry=a1
-              MO Center= -6.8D-15,  9.1D-18,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.687543  2 H  s                 24      1.687543  3 H  s          
-    20     -0.976448  2 H  s                 23     -0.976448  3 H  s          
-    10     -0.650475  1 O  s                 22     -0.514130  2 H  s          
-    25     -0.514130  3 H  s                 13     -0.493909  1 O  pz         
-    14     -0.332983  1 O  dxx               17      0.207865  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00153629
-
- moments of inertia (a.u.)
- ------------------
-           2.250665754918           0.000000000000           0.000000000000
-           0.000000000000           6.391496542812           0.000000000000
-           0.000000000000           0.000000000000           4.140830787894
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.887419     -0.057820     -0.057820      1.003058
-
-     2   2 0 0     -3.213338     -3.661009     -3.661009      4.108680
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.458622     -2.729311     -2.729311      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.380088     -3.246196     -3.246196      2.112304
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.123954    0.000000   0.000000   0.005355
-   2 H       1.433297   0.000000   0.997343   -0.007114   0.000000  -0.002678
-   3 H      -1.433297   0.000000   0.997343    0.007114   0.000000  -0.002678
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -76.43609119 -6.7D-03  0.00725  0.00606  0.07309  0.14394      1.0
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96299   -0.00725
-    2 Stretch                  1     3                       0.96299   -0.00725
-    3 Bend                     2     1     3               103.92643   -0.00219
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.0
-   Time prior to 1st pass:      1.0
-
-           Kinetic energy =     76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4360951811 -8.55D+01  7.11D-04  8.64D-04     1.0
-
-           Kinetic energy =     76.203573797121
-
- d= 0,ls=0.0,diis     2    -76.4361246164 -2.94D-05  5.28D-04  6.74D-04     1.1
-
-           Kinetic energy =     76.277316544264
-
- d= 0,ls=0.0,diis     3    -76.4361672026 -4.26D-05  1.83D-04  1.47D-04     1.1
-
-           Kinetic energy =     76.253201299014
-
- d= 0,ls=0.0,diis     4    -76.4361787026 -1.15D-05  1.59D-05  7.92D-07     1.1
-
-           Kinetic energy =     76.254076602436
-
- d= 0,ls=0.0,diis     5    -76.4361787618 -5.92D-08  1.53D-06  6.51D-09     1.2
-
-
-         Total DFT energy =      -76.436178761780
-      One electron energy =     -122.855090686315
-           Coulomb energy =       46.739242126155
-          Exchange energy =       -9.021206541888
-       Correlation energy =       -0.327799018772
- Nuclear repulsion energy =        9.028675359040
-
- Numeric. integr. density =       10.000001325641
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886478D+01  Symmetry=a1
-              MO Center= -5.5D-18,  9.0D-21, -6.4D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552155  1 O  s                  2      0.467303  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.341773D-01  Symmetry=a1
-              MO Center=  4.4D-17, -1.6D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538778  1 O  s                 10      0.424697  1 O  s          
-     2     -0.185656  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.766248D-01  Symmetry=b1
-              MO Center=  4.2D-17, -1.2D-17,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.358479  1 O  px                 3      0.234173  1 O  px         
-    11      0.229520  1 O  px                21      0.182915  2 H  s          
-    24     -0.182915  3 H  s                 20      0.158076  2 H  s          
-    23     -0.158076  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.209144D-01  Symmetry=a1
-              MO Center=  1.3D-17,  1.3D-17, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.370031  1 O  pz                 9      0.363118  1 O  pz         
-    10     -0.335615  1 O  s                  5      0.259392  1 O  pz         
-     6     -0.235408  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.422224D-01  Symmetry=b2
-              MO Center=  5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498409  1 O  py                 8      0.422465  1 O  py         
-     4      0.304028  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.379279D-02  Symmetry=a1
-              MO Center=  1.2D-14, -4.5D-17,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.889799  1 O  s                 22     -0.724981  2 H  s          
-    25     -0.724981  3 H  s                 13      0.293427  1 O  pz         
-     6      0.199053  1 O  s                  9      0.182164  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.989835D-02  Symmetry=b1
-              MO Center= -1.1D-14, -2.5D-32,  6.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.294495  2 H  s                 25     -1.294495  3 H  s          
-    11     -0.579545  1 O  px                 7     -0.241028  1 O  px         
-     3     -0.177605  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.475741D-01  Symmetry=b1
-              MO Center= -8.9D-16,  0.0D+00,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.316878  2 H  s                 24     -1.316878  3 H  s          
-    22     -1.063674  2 H  s                 25      1.063674  3 H  s          
-    11     -0.829783  1 O  px                 7     -0.195865  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.816205D-01  Symmetry=a1
-              MO Center=  7.6D-16, -1.7D-17,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.528999  2 H  s                 24      1.528999  3 H  s          
-    10     -0.845333  1 O  s                 13     -0.760275  1 O  pz         
-    22     -0.737462  2 H  s                 25     -0.737462  3 H  s          
-     9     -0.208456  1 O  pz                 6     -0.156254  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.371605D-01  Symmetry=b2
-              MO Center=  9.2D-18,  4.1D-21, -6.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120904  1 O  py                 8     -0.805352  1 O  py         
-     4     -0.273429  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.531442D-01  Symmetry=a1
-              MO Center=  3.3D-16,  7.9D-18, -3.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.397752  1 O  pz                 9     -0.781592  1 O  pz         
-    21     -0.396025  2 H  s                 24     -0.396025  3 H  s          
-    10      0.255467  1 O  s                  5     -0.247883  1 O  pz         
-     6      0.213101  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.655674D-01  Symmetry=b1
-              MO Center=  1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.772511  1 O  px                 7     -0.837334  1 O  px         
-    22     -0.743467  2 H  s                 25      0.743467  3 H  s          
-    21     -0.299552  2 H  s                 24      0.299552  3 H  s          
-     3     -0.255877  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.031682D+00  Symmetry=a1
-              MO Center= -2.3D-15,  1.4D-17,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.073332  1 O  s                  6     -1.435587  1 O  s          
-    13      0.867664  1 O  pz                21     -0.719861  2 H  s          
-    24     -0.719861  3 H  s                 22     -0.364989  2 H  s          
-    25     -0.364989  3 H  s                 14     -0.252901  1 O  dxx        
-    19     -0.215026  1 O  dzz               17     -0.179878  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.004395D+00  Symmetry=b1
-              MO Center= -2.2D-16, -4.3D-32,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.639102  2 H  s                 24     -1.639102  3 H  s          
-    20     -0.910294  2 H  s                 23      0.910294  3 H  s          
-    22     -0.793884  2 H  s                 25      0.793884  3 H  s          
-    16     -0.711930  1 O  dxz               11     -0.416506  1 O  px         
-     3      0.155995  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.047148D+00  Symmetry=a1
-              MO Center= -7.8D-16,  8.7D-23,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.674277  2 H  s                 24      1.674277  3 H  s          
-    20     -0.979012  2 H  s                 23     -0.979012  3 H  s          
-    10     -0.597950  1 O  s                 22     -0.521277  2 H  s          
-    25     -0.521277  3 H  s                 13     -0.466032  1 O  pz         
-    14     -0.339017  1 O  dxx               17      0.201063  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00344348
-
- moments of inertia (a.u.)
- ------------------
-           2.236885719831           0.000000000000           0.000000000000
-           0.000000000000           6.555747211954           0.000000000000
-           0.000000000000           0.000000000000           4.318861492123
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.878403     -0.070350     -0.070350      1.019102
-
-     2   2 0 0     -3.157469     -3.721399     -3.721399      4.285329
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.476746     -2.738373     -2.738373      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.409719     -3.256475     -3.256475      2.103231
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy=    -76.436179 mode=downhill
- new step= 0.63                   predicted energy=    -76.436223
-
-          --------
-          Step   2
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06484821
-    2 H                    1.0000     0.76867812     0.00000000     0.52739885
-    3 H                    1.0000    -0.76867812     0.00000000     0.52739885
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0695593670
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0129158389
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.2
-   Time prior to 1st pass:      1.2
-
-           Kinetic energy =     76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4362106235 -8.55D+01  2.59D-04  1.15D-04     1.2
-
-           Kinetic energy =     76.287179053749
-
- d= 0,ls=0.0,diis     2    -76.4362145678 -3.94D-06  1.91D-04  8.97D-05     1.3
-
-           Kinetic energy =     76.260366413439
-
- d= 0,ls=0.0,diis     3    -76.4362202618 -5.69D-06  6.62D-05  1.91D-05     1.3
-
-           Kinetic energy =     76.269064671577
-
- d= 0,ls=0.0,diis     4    -76.4362217488 -1.49D-06  5.89D-06  1.07D-07     1.3
-
-           Kinetic energy =     76.268735968138
-
- d= 0,ls=0.0,diis     5    -76.4362217568 -8.00D-09  5.74D-07  9.30D-10     1.4
-
-
-         Total DFT energy =      -76.436221756789
-      One electron energy =     -122.926349028256
-           Coulomb energy =       46.773570262931
-          Exchange energy =       -9.025010380673
-       Correlation energy =       -0.327991977832
- Nuclear repulsion energy =        9.069559367041
-
- Numeric. integr. density =       10.000000924994
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886435D+01  Symmetry=a1
-              MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552153  1 O  s                  2      0.467299  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.363150D-01  Symmetry=a1
-              MO Center=  1.7D-17,  1.3D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538148  1 O  s                 10      0.423411  1 O  s          
-     2     -0.185441  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.772398D-01  Symmetry=b1
-              MO Center=  1.4D-17, -7.3D-17,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.359002  1 O  px                 3      0.234591  1 O  px         
-    11      0.229205  1 O  px                21      0.182677  2 H  s          
-    24     -0.182677  3 H  s                 20      0.158356  2 H  s          
-    23     -0.158356  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.220245D-01  Symmetry=a1
-              MO Center=  4.3D-17,  2.5D-17, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.368837  1 O  pz                 9      0.363074  1 O  pz         
-    10     -0.337584  1 O  s                  5      0.259265  1 O  pz         
-     6     -0.236519  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.426083D-01  Symmetry=b2
-              MO Center=  2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498332  1 O  py                 8      0.422593  1 O  py         
-     4      0.303939  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.468674D-02  Symmetry=a1
-              MO Center= -1.7D-16,  4.9D-24,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.891086  1 O  s                 22     -0.727683  2 H  s          
-    25     -0.727683  3 H  s                 13      0.291155  1 O  pz         
-     6      0.198443  1 O  s                  9      0.181388  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.095263D-02  Symmetry=b1
-              MO Center= -2.2D-16, -7.7D-34,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.306433  2 H  s                 25     -1.306433  3 H  s          
-    11     -0.578249  1 O  px                 7     -0.239838  1 O  px         
-     3     -0.176692  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.485904D-01  Symmetry=b1
-              MO Center=  0.0D+00,  2.8D-32,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.321195  2 H  s                 24     -1.321195  3 H  s          
-    22     -1.059613  2 H  s                 25      1.059613  3 H  s          
-    11     -0.837026  1 O  px                 7     -0.195688  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.853738D-01  Symmetry=a1
-              MO Center= -5.7D-16,  1.7D-17,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.545379  2 H  s                 24      1.545379  3 H  s          
-    10     -0.873686  1 O  s                 13     -0.776159  1 O  pz         
-    22     -0.733872  2 H  s                 25     -0.733872  3 H  s          
-     9     -0.211266  1 O  pz                 6     -0.157397  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.370398D-01  Symmetry=b2
-              MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120934  1 O  py                 8     -0.805373  1 O  py         
-     4     -0.273386  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.529857D-01  Symmetry=a1
-              MO Center= -2.9D-16,  7.1D-18, -4.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.404577  1 O  pz                 9     -0.780897  1 O  pz         
-    21     -0.402396  2 H  s                 24     -0.402396  3 H  s          
-    10      0.266757  1 O  s                  5     -0.247396  1 O  pz         
-     6      0.213070  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.657953D-01  Symmetry=b1
-              MO Center=  4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.768876  1 O  px                 7     -0.837297  1 O  px         
-    22     -0.754743  2 H  s                 25      0.754743  3 H  s          
-    21     -0.291632  2 H  s                 24      0.291632  3 H  s          
-     3     -0.256066  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.032492D+00  Symmetry=a1
-              MO Center=  4.2D-16, -7.1D-19,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.091949  1 O  s                  6     -1.436869  1 O  s          
-    13      0.878415  1 O  pz                21     -0.727570  2 H  s          
-    24     -0.727570  3 H  s                 22     -0.366403  2 H  s          
-    25     -0.366403  3 H  s                 14     -0.253257  1 O  dxx        
-    19     -0.215738  1 O  dzz               17     -0.179651  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.000213D+00  Symmetry=b1
-              MO Center=  3.9D-14,  3.7D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.641899  2 H  s                 24     -1.641899  3 H  s          
-    20     -0.908054  2 H  s                 23      0.908054  3 H  s          
-    22     -0.793582  2 H  s                 25      0.793582  3 H  s          
-    16     -0.711252  1 O  dxz               11     -0.422459  1 O  px         
-     3      0.156540  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.048505D+00  Symmetry=a1
-              MO Center= -3.8D-14,  9.1D-24,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.679084  2 H  s                 24      1.679084  3 H  s          
-    20     -0.978056  2 H  s                 23     -0.978056  3 H  s          
-    10     -0.616955  1 O  s                 22     -0.518694  2 H  s          
-    25     -0.518694  3 H  s                 13     -0.476132  1 O  pz         
-    14     -0.336839  1 O  dxx               17      0.203495  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00270809
-
- moments of inertia (a.u.)
- ------------------
-           2.242194125664           0.000000000000           0.000000000000
-           0.000000000000           6.495257333379           0.000000000000
-           0.000000000000           0.000000000000           4.253063207715
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.881756     -0.065580     -0.065580      1.012916
-
-     2   2 0 0     -3.178109     -3.699075     -3.699075      4.220041
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.470115     -2.735057     -2.735057      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.398870     -3.252794     -3.252794      2.106719
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.122545    0.000000   0.000000  -0.000759
-   2 H       1.452591   0.000000   0.996639    0.000052   0.000000   0.000380
-   3 H      -1.452591   0.000000   0.996639   -0.000052   0.000000   0.000380
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -76.43622176 -1.3D-04  0.00027  0.00027  0.00914  0.01934      1.5
-                                     ok       ok                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.97037    0.00027
-    2 Stretch                  1     3                       0.97037    0.00027
-    3 Bend                     2     1     3               104.77331   -0.00026
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.5
-   Time prior to 1st pass:      1.5
-
-           Kinetic energy =     76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4362222033 -8.55D+01  9.53D-05  3.37D-06     1.5
-
-           Kinetic energy =     76.272078076846
-
- d= 0,ls=0.0,diis     2    -76.4362225940 -3.91D-07  3.28D-05  1.59D-06     1.6
-
-           Kinetic energy =     76.267794817205
-
- d= 0,ls=0.0,diis     3    -76.4362226556 -6.17D-08  1.30D-05  9.63D-07     1.6
-
-           Kinetic energy =     76.269675766810
-
- d= 0,ls=0.0,diis     4    -76.4362227303 -7.47D-08  8.13D-07  1.68D-09     1.6
-
-
-         Total DFT energy =      -76.436222730346
-      One electron energy =     -122.932825886999
-           Coulomb energy =       46.777143343671
-          Exchange energy =       -9.025350028114
-       Correlation energy =       -0.328011571936
- Nuclear repulsion energy =        9.072821413032
-
- Numeric. integr. density =       10.000000948150
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886418D+01  Symmetry=a1
-              MO Center=  2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552153  1 O  s                  2      0.467298  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.363247D-01  Symmetry=a1
-              MO Center= -3.1D-17,  3.5D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538187  1 O  s                 10      0.423352  1 O  s          
-     2     -0.185453  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.776531D-01  Symmetry=b1
-              MO Center=  0.0D+00, -3.1D-35,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.358998  1 O  px                 3      0.234569  1 O  px         
-    11      0.229000  1 O  px                21      0.182584  2 H  s          
-    24     -0.182584  3 H  s                 20      0.158442  2 H  s          
-    23     -0.158442  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.216870D-01  Symmetry=a1
-              MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.369361  1 O  pz                 9      0.363237  1 O  pz         
-    10     -0.337122  1 O  s                  5      0.259403  1 O  pz         
-     6     -0.236218  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.425772D-01  Symmetry=b2
-              MO Center=  6.8D-17,  1.5D-21, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498362  1 O  py                 8      0.422580  1 O  py         
-     4      0.303920  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.481390D-02  Symmetry=a1
-              MO Center=  6.1D-16,  1.9D-17,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.891905  1 O  s                 22     -0.727985  2 H  s          
-    25     -0.727985  3 H  s                 13      0.290735  1 O  pz         
-     6      0.198594  1 O  s                  9      0.181075  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.106942D-02  Symmetry=b1
-              MO Center= -7.8D-16, -9.2D-33,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.306741  2 H  s                 25     -1.306741  3 H  s          
-    11     -0.578097  1 O  px                 7     -0.239640  1 O  px         
-     3     -0.176528  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.490911D-01  Symmetry=b1
-              MO Center=  5.4D-15, -2.9D-17,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.323078  2 H  s                 24     -1.323078  3 H  s          
-    22     -1.057732  2 H  s                 25      1.057732  3 H  s          
-    11     -0.840216  1 O  px                 7     -0.196033  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.851863D-01  Symmetry=a1
-              MO Center= -6.3D-15, -8.5D-22,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.545091  2 H  s                 24      1.545091  3 H  s          
-    10     -0.875283  1 O  s                 13     -0.775549  1 O  pz         
-    22     -0.733239  2 H  s                 25     -0.733239  3 H  s          
-     9     -0.210498  1 O  pz                 6     -0.157284  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.370693D-01  Symmetry=b2
-              MO Center=  3.1D-19,  6.5D-22, -6.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120923  1 O  py                 8     -0.805396  1 O  py         
-     4     -0.273386  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.528595D-01  Symmetry=a1
-              MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.403458  1 O  pz                 9     -0.781214  1 O  pz         
-    21     -0.400737  2 H  s                 24     -0.400737  3 H  s          
-    10      0.268184  1 O  s                  5     -0.247600  1 O  pz         
-     6      0.211486  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.658656D-01  Symmetry=b1
-              MO Center=  5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.770499  1 O  px                 7     -0.837371  1 O  px         
-    22     -0.754789  2 H  s                 25      0.754789  3 H  s          
-    21     -0.292511  2 H  s                 24      0.292511  3 H  s          
-     3     -0.256025  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.032415D+00  Symmetry=a1
-              MO Center=  5.8D-16, -1.2D-17,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.090960  1 O  s                  6     -1.437073  1 O  s          
-    13      0.874308  1 O  pz                21     -0.724870  2 H  s          
-    24     -0.724870  3 H  s                 22     -0.367535  2 H  s          
-    25     -0.367535  3 H  s                 14     -0.253314  1 O  dxx        
-    19     -0.215558  1 O  dzz               17     -0.179781  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.000467D+00  Symmetry=b1
-              MO Center= -1.9D-14,  1.1D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.642070  2 H  s                 24     -1.642070  3 H  s          
-    20     -0.907926  2 H  s                 23      0.907926  3 H  s          
-    22     -0.792821  2 H  s                 25      0.792821  3 H  s          
-    16     -0.711183  1 O  dxz               11     -0.423992  1 O  px         
-     3      0.156905  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.047895D+00  Symmetry=a1
-              MO Center=  1.8D-14,  2.4D-22,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.679273  2 H  s                 24      1.679273  3 H  s          
-    20     -0.977675  2 H  s                 23     -0.977675  3 H  s          
-    10     -0.618732  1 O  s                 22     -0.518399  2 H  s          
-    25     -0.518399  3 H  s                 13     -0.475912  1 O  pz         
-    14     -0.337735  1 O  dxx               17      0.203346  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00415300
-
- moments of inertia (a.u.)
- ------------------
-           2.231770022548           0.000000000000           0.000000000000
-           0.000000000000           6.491112067909           0.000000000000
-           0.000000000000           0.000000000000           4.259342045361
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.880768     -0.072151     -0.072151      1.025071
-
-     2   2 0 0     -3.172559     -3.699415     -3.699415      4.226271
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.469619     -2.734809     -2.734809      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.400194     -3.250036     -3.250036      2.099879
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy=    -76.436223 mode=accept  
- new step= 1.00                   predicted energy=    -76.436223
-
-          --------
-          Step   3
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06392934
-    2 H                    1.0000     0.76924532     0.00000000     0.52693942
-    3 H                    1.0000    -0.76924532     0.00000000     0.52693942
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0728214130
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0250706909
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-
-  The DFT is already converged 
-
-         Total DFT energy =    -76.436222730346
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.120809    0.000000   0.000000  -0.000037
-   2 H       1.453663   0.000000   0.995771    0.000006   0.000000   0.000018
-   3 H      -1.453663   0.000000   0.995771   -0.000006   0.000000   0.000018
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.43622273 -9.7D-07  0.00002  0.00001  0.00087  0.00174      1.8
-                                     ok       ok       ok       ok  
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998    0.00002
-    2 Stretch                  1     3                       0.96998    0.00002
-    3 Bend                     2     1     3               104.94320   -0.00001
-
-
-      ----------------------
-      Optimization converged
-      ----------------------
-
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.43622273 -9.7D-07  0.00002  0.00001  0.00087  0.00174      1.8
-                                     ok       ok       ok       ok  
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998    0.00002
-    2 Stretch                  1     3                       0.96998    0.00002
-    3 Bend                     2     1     3               104.94320   -0.00001
-
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06392934
-    2 H                    1.0000     0.76924532     0.00000000     0.52693942
-    3 H                    1.0000    -0.76924532     0.00000000     0.52693942
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0728214130
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0250706909
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                Final and change from initial internal coordinates
-                --------------------------------------------------
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value       Change
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998   -0.03002
-    2 Stretch                  1     3                       0.96998   -0.03002
-    3 Bend                     2     1     3               104.94320   14.94320
-
- ==============================================================================
-                                internuclear distances
- ------------------------------------------------------------------------------
-       center one      |      center two      | atomic units |  angstroms
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.83300  |     0.96998
-    3 H                |   1 O                |     1.83300  |     0.96998
- ------------------------------------------------------------------------------
-                         number of included internuclear distances:          2
- ==============================================================================
-
-
-
- ==============================================================================
-                                 internuclear angles
- ------------------------------------------------------------------------------
-        center 1       |       center 2       |       center 3       |  degrees
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |   104.94
- ------------------------------------------------------------------------------
-                            number of included internuclear angles:          1
- ==============================================================================
-
-
-
-
- Task  times  cpu:        1.7s     wall:        1.8s
- Summary of allocated global arrays
------------------------------------
-  No active global arrays
-
-
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1042     1042     5.00e+04 7390     1.00e+04    0        0     2706     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
-	allocation statistics:
-					      heap	     stack
-					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        25	        55
-	current total bytes		         0	         0
-	maximum total bytes		   2636216	  22510904
-	maximum total K-bytes		      2637	     22511
-	maximum total M-bytes		         3	        23
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-
-                                     CITATION
-                                     --------
-                Please cite the following reference when publishing
-                           results obtained with NWChem:
-
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                                      AUTHORS
-                                      -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        1.7s     wall:        1.8s
diff --git a/tests/data/parsers/nwchem/md/output.out b/tests/data/parsers/nwchem/md/output.out
deleted file mode 100644
index a2a5752cf1b2e3e5acd2b01f95cbb1bc3689abe2..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/output.out
+++ /dev/null
@@ -1,558 +0,0 @@
- argument  1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-start qmd_dft_h2o_svr
-echo
-print low
-geometry noautosym noautoz
-  O   0.00000000    -0.01681748     0.11334792
-  H   0.00000000     0.81325914    -0.34310308
-  H   0.00000000    -0.67863597    -0.56441201
-end
-basis
-  * library 6-31G*
-end
-dft
-  xc pbe0
-end
-qmd
-  nstep_nucl  5
-  dt_nucl     10.0
-  targ_temp   200.0
-  com_step    10
-  thermostat  svr 100.0
-  print_xyz   5
-end
-task dft qmd
-================================================================================
-
-
-                                         
-                                         
-
-
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
-
-
-                    Environmental Molecular Sciences Laboratory
-                       Pacific Northwest National Laboratory
-                                Richland, WA 99352
-
-                              Copyright (c) 1994-2015
-                       Pacific Northwest National Laboratory
-                            Battelle Memorial Institute
-
-             NWChem is an open-source computational chemistry package
-                        distributed under the terms of the
-                      Educational Community License (ECL) 2.0
-             A copy of the license is included with this distribution
-                              in the LICENSE.TXT file
-
-                                  ACKNOWLEDGMENT
-                                  --------------
-
-            This software and its documentation were developed at the
-            EMSL at Pacific Northwest National Laboratory, a multiprogram
-            national laboratory, operated for the U.S. Department of Energy
-            by Battelle under Contract Number DE-AC05-76RL01830. Support
-            for this work was provided by the Department of Energy Office
-            of Biological and Environmental Research, Office of Basic
-            Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
-           Job information
-           ---------------
-
-    hostname        = lenovo700
-    program         = nwchem
-    date            = Wed Sep 14 15:04:49 2016
-
-    compiled        = Mon_Feb_15_08:24:17_2016
-    source          = /build/nwchem-MF0R1k/nwchem-6.6+r27746
-    nwchem branch   = 6.6
-    nwchem revision = 27746
-    ga revision     = 10594
-    input           = input.nw
-    prefix          = qmd_dft_h2o_svr.
-    data base       = ./qmd_dft_h2o_svr.db
-    status          = startup
-    nproc           =        1
-    time left       =     -1s
-
-
-
-           Memory information
-           ------------------
-
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
-    verify   = yes
-    hardfail = no 
-
-
-           Directory information
-           ---------------------
-
-  0 permanent = .
-  0 scratch   = .
-
-
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
- Scaling coordinates for geometry "geometry" by  1.889725989
- (inverse scale =  0.529177249)
-
-
-
-                             Geometry "geometry" -> ""
-                             -------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000    -0.01682581     0.11342109
-    2 H                    1.0000     0.00000000     0.81325081    -0.34302991
-    3 H                    1.0000     0.00000000    -0.67864430    -0.56433884
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.2887672039
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
-
-
-            XYZ format geometry
-            -------------------
-     3
- geometry
- O                     0.00000000    -0.01682581     0.11342109
- H                     0.00000000     0.81325081    -0.34302991
- H                     0.00000000    -0.67864430    -0.56433884
-
- ==============================================================================
-                                internuclear distances
- ------------------------------------------------------------------------------
-       center one      |      center two      | atomic units |  angstroms
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.79013  |     0.94730
-    3 H                |   1 O                |     1.79012  |     0.94729
- ------------------------------------------------------------------------------
-                         number of included internuclear distances:          2
- ==============================================================================
-
-
-
- ==============================================================================
-                                 internuclear angles
- ------------------------------------------------------------------------------
-        center 1       |       center 2       |       center 3       |  degrees
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |   105.51
- ------------------------------------------------------------------------------
-                            number of included internuclear angles:          1
- ==============================================================================
-
-
-
-  library name resolved from: .nwchemrc
-  library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-  
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- *                           6-31G*                   on all atoms 
-
-
- calling qmd_driver
-
-
-                                 NWChem QMD Module
-                                 -----------------
-
-
-
-
-                                QMD Run Parameters
-                                ------------------
-
-
-    No. of nuclear steps:                   5
-       Nuclear time step:               10.00
-        Target temp. (K):              200.00
-              Thermostat:                 svr
-                     Tau:              100.00
-             Random seed:               -8677
-      Nuclear integrator:     velocity-verlet
- No restart file found
- Beginning with random velocities
-       Current temp. (K):              830.59
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                      Basis "ao basis" -> "ao basis" (cartesian)
-                      -----
-  O (Oxygen)
-  ----------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  5.48467170E+03  0.001831
-  1 S  8.25234950E+02  0.013950
-  1 S  1.88046960E+02  0.068445
-  1 S  5.29645000E+01  0.232714
-  1 S  1.68975700E+01  0.470193
-  1 S  5.79963530E+00  0.358521
-
-  2 S  1.55396160E+01 -0.110778
-  2 S  3.59993360E+00 -0.148026
-  2 S  1.01376180E+00  1.130767
-
-  3 P  1.55396160E+01  0.070874
-  3 P  3.59993360E+00  0.339753
-  3 P  1.01376180E+00  0.727159
-
-  4 S  2.70005800E-01  1.000000
-
-  5 P  2.70005800E-01  1.000000
-
-  6 D  8.00000000E-01  1.000000
-
-  H (Hydrogen)
-  ------------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  1.87311370E+01  0.033495
-  1 S  2.82539370E+00  0.234727
-  1 S  6.40121700E-01  0.813757
-
-  2 S  1.61277800E-01  1.000000
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- O                           6-31G*                  6       15   3s2p1d
- H                           6-31G*                  2        2   2s
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
-
-
-         Total DFT energy =      -76.325066149291
-      One electron energy =     -123.272247284013
-           Coulomb energy =       46.936105040748
-    Exchange-Corr. energy =       -9.277691109951
- Nuclear repulsion energy =        9.288767203925
-
- Numeric. integr. density =       10.000001227433
-
-     Total iterative time =      0.4s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000  -0.031796   0.214335    0.000000   0.003514  -0.023728
-   2 H       0.000000   1.536821  -0.648233   -0.000000  -0.014425   0.009983
-   3 H       0.000000  -1.282452  -1.066446    0.000000   0.010912   0.013746
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      0.6
-   Time prior to 1st pass:      0.6
-
-
-         Total DFT energy =      -76.324876801053
-      One electron energy =     -123.293471622871
-           Coulomb energy =       46.945910580941
-    Exchange-Corr. energy =       -9.278925089848
- Nuclear repulsion energy =        9.301609330725
-
- Numeric. integr. density =       10.000001001327
-
-     Total iterative time =      0.4s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O      -0.000000  -0.030541   0.214843    0.000000   0.017462  -0.022827
-   2 H       0.000000   1.520797  -0.645137   -0.000000  -0.023895   0.014570
-   3 H      -0.000000  -1.286347  -1.077605    0.000000   0.006434   0.008257
-
-
-
-            QMD Run Information
-            -------------------
-  Time elapsed (fs) :                     0.241888
-  Kin. energy (a.u.):        1            0.003270
-  Pot. energy (a.u.):        1          -76.324877
-  Tot. energy (a.u.):        1          -76.321607
-  Target temp. (K)  :        1              200.00
-  Current temp. (K) :        1              688.40
-  Dipole (a.u.)     :        1  -1.297680E-11   1.171852E-01  -8.161034E-01
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      1.1
-   Time prior to 1st pass:      1.1
-
-
-         Total DFT energy =      -76.324529295229
-      One electron energy =     -123.304435531451
-           Coulomb energy =       46.950661720540
-    Exchange-Corr. energy =       -9.279572169719
- Nuclear repulsion energy =        9.308816685402
-
- Numeric. integr. density =       10.000000736576
-
-     Total iterative time =      0.4s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O      -0.000000  -0.029445   0.215385    0.000000   0.029824  -0.021815
-   2 H       0.000000   1.507317  -0.643053   -0.000000  -0.032130   0.018615
-   3 H      -0.000000  -1.290264  -1.088292    0.000000   0.002306   0.003199
-
-
-
-            QMD Run Information
-            -------------------
-  Time elapsed (fs) :                     0.483777
-  Kin. energy (a.u.):        2            0.003055
-  Pot. energy (a.u.):        2          -76.324529
-  Tot. energy (a.u.):        2          -76.321474
-  Target temp. (K)  :        2              200.00
-  Current temp. (K) :        2              643.13
-  Dipole (a.u.)     :        2  -2.348946E-11   1.141435E-01  -8.184600E-01
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      1.6
-   Time prior to 1st pass:      1.6
-
-
-         Total DFT energy =      -76.324138035036
-      One electron energy =     -123.304411905105
-           Coulomb energy =       46.949866702110
-    Exchange-Corr. energy =       -9.279563305594
- Nuclear repulsion energy =        9.309970473553
-
- Numeric. integr. density =       10.000000516618
-
-     Total iterative time =      0.3s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O      -0.000000  -0.028565   0.215939    0.000000   0.039782  -0.020577
-   2 H       0.000000   1.496961  -0.642155   -0.000000  -0.038513   0.021767
-   3 H      -0.000000  -1.293872  -1.097979   -0.000000  -0.001270  -0.001191
-
-
-
-            QMD Run Information
-            -------------------
-  Time elapsed (fs) :                     0.725665
-  Kin. energy (a.u.):        3            0.001843
-  Pot. energy (a.u.):        3          -76.324138
-  Tot. energy (a.u.):        3          -76.322295
-  Target temp. (K)  :        3              200.00
-  Current temp. (K) :        3              387.93
-  Dipole (a.u.)     :        3  -3.039743E-11   1.117399E-01  -8.206893E-01
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      2.0
-   Time prior to 1st pass:      2.0
-
-
-         Total DFT energy =      -76.323750951040
-      One electron energy =     -123.294194781986
-           Coulomb energy =       46.944438448099
-    Exchange-Corr. energy =       -9.279009691157
- Nuclear repulsion energy =        9.305015074005
-
- Numeric. integr. density =       10.000000330161
-
-     Total iterative time =      0.3s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O      -0.000000  -0.027833   0.216555    0.000000   0.047964  -0.018874
-   2 H       0.000000   1.488834  -0.642446   -0.000000  -0.043379   0.024151
-   3 H      -0.000000  -1.297360  -1.107463   -0.000000  -0.004584  -0.005278
-
-
-
-            QMD Run Information
-            -------------------
-  Time elapsed (fs) :                     0.967554
-  Kin. energy (a.u.):        4            0.001541
-  Pot. energy (a.u.):        4          -76.323751
-  Tot. energy (a.u.):        4          -76.322210
-  Target temp. (K)  :        4              200.00
-  Current temp. (K) :        4              324.45
-  Dipole (a.u.)     :        4  -1.278336E-10   1.098299E-01  -8.229382E-01
-
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-
-  Caching 1-el integrals 
-   Time after variat. SCF:      2.5
-   Time prior to 1st pass:      2.5
-
-
-         Total DFT energy =      -76.323441706703
-      One electron energy =     -123.272347778907
-           Coulomb energy =       46.932769479968
-    Exchange-Corr. energy =       -9.277713459878
- Nuclear repulsion energy =        9.293850052114
-
- Numeric. integr. density =       10.000000182255
-
-     Total iterative time =      0.3s
-
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O      -0.000000  -0.027285   0.217217    0.000000   0.053886  -0.016628
-   2 H       0.000000   1.483269  -0.644023   -0.000000  -0.046371   0.025550
-   3 H      -0.000000  -1.300501  -1.116390   -0.000000  -0.007515  -0.008923
-
-
-
-            QMD Run Information
-            -------------------
-  Time elapsed (fs) :                     1.209442
-  Kin. energy (a.u.):        5            0.001163
-  Pot. energy (a.u.):        5          -76.323442
-  Tot. energy (a.u.):        5          -76.322278
-  Target temp. (K)  :        5              200.00
-  Current temp. (K) :        5              244.91
-  Dipole (a.u.)     :        5  -2.610093E-10   1.084653E-01  -8.252185E-01
-
-
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-                                     CITATION
-                                     --------
-                Please cite the following reference when publishing
-                           results obtained with NWChem:
-
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                                      AUTHORS
-                                      -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        2.8s     wall:        3.1s
diff --git a/tests/data/parsers/nwchem/output.out b/tests/data/parsers/nwchem/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument  1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O       0.0  0.0  0.0
- H       0.0  0.0  1.0
- H       0.0  1.0  0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print  kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-                                         
-                                         
-
-
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
-
-
-                    Environmental Molecular Sciences Laboratory
-                       Pacific Northwest National Laboratory
-                                Richland, WA 99352
-
-                              Copyright (c) 1994-2015
-                       Pacific Northwest National Laboratory
-                            Battelle Memorial Institute
-
-             NWChem is an open-source computational chemistry package
-                        distributed under the terms of the
-                      Educational Community License (ECL) 2.0
-             A copy of the license is included with this distribution
-                              in the LICENSE.TXT file
-
-                                  ACKNOWLEDGMENT
-                                  --------------
-
-            This software and its documentation were developed at the
-            EMSL at Pacific Northwest National Laboratory, a multiprogram
-            national laboratory, operated for the U.S. Department of Energy
-            by Battelle under Contract Number DE-AC05-76RL01830. Support
-            for this work was provided by the Department of Energy Office
-            of Biological and Environmental Research, Office of Basic
-            Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
-           Job information
-           ---------------
-
-    hostname        = lenovo700
-    program         = nwchem
-    date            = Wed Aug 17 11:37:45 2016
-
-    compiled        = Mon_Feb_15_08:24:17_2016
-    source          = /build/nwchem-MF0R1k/nwchem-6.6+r27746
-    nwchem branch   = 6.6
-    nwchem revision = 27746
-    ga revision     = 10594
-    input           = input.nw
-    prefix          = input.
-    data base       = ./input.db
-    status          = startup
-    nproc           =        1
-    time left       =     -1s
-
-
-
-           Memory information
-           ------------------
-
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
-    verify   = yes
-    hardfail = no 
-
-
-           Directory information
-           ---------------------
-
-  0 permanent = .
-  0 scratch   = .
-
-
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-                        ----------------------------------
-
- Scaling coordinates for geometry "geometry" by  1.889725989
- (inverse scale =  0.529177249)
-
- C2V symmetry detected
-
-          ------
-          auto-z
-          ------
-
-
-                             Geometry "geometry" -> ""
-                             -------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.14142136
-    2 H                    1.0000     0.70710678     0.00000000     0.56568542
-    3 H                    1.0000    -0.70710678     0.00000000     0.56568542
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       8.8410208052
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value
-      ----------- --------  ----- ----- ----- ----- ----- ----------
-    1 Stretch                  1     2                       1.00000
-    2 Stretch                  1     3                       1.00000
-    3 Bend                     2     1     3                90.00000
-
-
-            XYZ format geometry
-            -------------------
-     3
- geometry
- O                     0.00000000     0.00000000    -0.14142136
- H                     0.70710678     0.00000000     0.56568542
- H                    -0.70710678     0.00000000     0.56568542
-
- ==============================================================================
-                                internuclear distances
- ------------------------------------------------------------------------------
-       center one      |      center two      | atomic units |  angstroms
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.88973  |     1.00000
-    3 H                |   1 O                |     1.88973  |     1.00000
- ------------------------------------------------------------------------------
-                         number of included internuclear distances:          2
- ==============================================================================
-
-
-
- ==============================================================================
-                                 internuclear angles
- ------------------------------------------------------------------------------
-        center 1       |       center 2       |       center 3       |  degrees
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |    90.00
- ------------------------------------------------------------------------------
-                            number of included internuclear angles:          1
- ==============================================================================
-
-
-
-  library name resolved from: .nwchemrc
-  library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-  
-                      Basis "ao basis" -> "" (cartesian)
-                      -----
-  H (Hydrogen)
-  ------------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  3.38650000E+01  0.025494
-  1 S  5.09479000E+00  0.190373
-  1 S  1.15879000E+00  0.852161
-
-  2 S  3.25840000E-01  1.000000
-
-  3 S  1.02741000E-01  1.000000
-
-  O (Oxygen)
-  ----------
-            Exponent  Coefficients 
-       -------------- ---------------------------------------------------------
-  1 S  8.58850000E+03  0.001895
-  1 S  1.29723000E+03  0.014386
-  1 S  2.99296000E+02  0.070732
-  1 S  8.73771000E+01  0.240001
-  1 S  2.56789000E+01  0.594797
-  1 S  3.74004000E+00  0.280802
-
-  2 S  4.21175000E+01  0.113889
-  2 S  9.62837000E+00  0.920811
-  2 S  2.85332000E+00 -0.003274
-
-  3 P  4.21175000E+01  0.036511
-  3 P  9.62837000E+00  0.237153
-  3 P  2.85332000E+00  0.819702
-
-  4 S  9.05661000E-01  1.000000
-
-  5 P  9.05661000E-01  1.000000
-
-  6 S  2.55611000E-01  1.000000
-
-  7 P  2.55611000E-01  1.000000
-
-  8 D  1.29200000E+00  1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-
-
-                           NWChem Geometry Optimization
-                           ----------------------------
-
-
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold         (gmax) =   0.000450
- rms gradient threshold             (grms) =   0.000300
- maximum cartesian step threshold   (xmax) =   0.001800
- rms cartesian step threshold       (xrms) =   0.001200
- fixed trust radius                (trust) =   0.300000
- maximum step size to saddle      (sadstp) =   0.100000
- energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
- initial hessian option           (inhess) =    0
- line search option               (linopt) =    1
- hessian update option            (modupd) =    1
- saddle point option              (modsad) =    0
- initial eigen-mode to follow     (moddir) =    0
- initial variable to follow       (vardir) =    0
- follow first negative mode     (firstneg) =    T
- apply conjugacy                    (opcg) =    F
- source of zmatrix                         =   autoz   
-
-
-          -------------------
-          Energy Minimization
-          -------------------
-
-
- Names of Z-matrix variables 
-    1              2              3         
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian 
- Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
-
-          --------
-          Step   0
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.14142136
-    2 H                    1.0000     0.70710678     0.00000000     0.56568542
-    3 H                    1.0000    -0.70710678     0.00000000     0.56568542
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       8.8410208052
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           6.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-      Superposition of Atomic Density Guess
-      -------------------------------------
-
- Sum of atomic energies:         -75.77574266
-
-      Non-variational initial energy
-      ------------------------------
-
- Total energy =     -75.874278
- 1-e energy   =    -121.209917
- 2-e energy   =      36.494618
- HOMO         =      -0.460992
- LUMO         =       0.060714
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
-
-           Kinetic energy =     76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222098
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184429
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3783943639 -8.52D+01  3.59D-02  5.01D-01     0.2
-
-           Kinetic energy =     74.474080853784
-
- d= 0,ls=0.0,diis     2    -76.3344301008  4.40D-02  2.14D-02  1.02D+00     0.2
-
-           Kinetic energy =     76.563499897623
-
- d= 0,ls=0.0,diis     3    -76.4271723440 -9.27D-02  2.42D-03  3.10D-02     0.2
-
-           Kinetic energy =     76.195319300833
-
- d= 0,ls=0.0,diis     4    -76.4293867273 -2.21D-03  4.22D-04  3.84D-04     0.3
-
-           Kinetic energy =     76.208234186846
-
- d= 0,ls=0.0,diis     5    -76.4294179747 -3.12D-05  4.73D-05  6.17D-06     0.3
-
-           Kinetic energy =     76.204164606424
-
- d= 0,ls=0.0,diis     6    -76.4294186114 -6.37D-07  1.12D-06  1.04D-08     0.3
-
-
-         Total DFT energy =      -76.429418611381
-      One electron energy =     -122.449124617482
-           Coulomb energy =       46.504206560460
-          Exchange energy =       -8.998933786686
-       Correlation energy =       -0.326587572885
- Nuclear repulsion energy =        8.841020805213
-
- Numeric. integr. density =        9.999999689633
-
-     Total iterative time =      0.3s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.887723D+01  Symmetry=a1
-              MO Center=  6.4D-18,  2.2D-19, -1.4D-01, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552160  1 O  s                  2      0.467343  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.378530D-01  Symmetry=a1
-              MO Center=  1.5D-16, -1.6D-17,  9.9D-02, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534291  1 O  s                 10      0.423625  1 O  s          
-     2     -0.184117  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.414436D-01  Symmetry=b1
-              MO Center= -1.9D-16,  7.9D-18,  1.2D-01, r^2= 8.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361093  1 O  px                11      0.248606  1 O  px         
-     3      0.238019  1 O  px                21      0.189897  2 H  s          
-    24     -0.189897  3 H  s                 20      0.150238  2 H  s          
-    23     -0.150238  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.526231D-01  Symmetry=a1
-              MO Center=  3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10     -0.377832  1 O  s                  9      0.349078  1 O  pz         
-    13      0.319408  1 O  pz                 6     -0.260357  1 O  s          
-     5      0.246884  1 O  pz         
-
- Vector    5  Occ=2.000000D+00  E=-2.457410D-01  Symmetry=b2
-              MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.495690  1 O  py                 8      0.423857  1 O  py         
-     4      0.305438  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 3.057886D-03  Symmetry=a1
-              MO Center= -1.1D-15,  7.3D-17,  7.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.827228  1 O  s                 22     -0.698041  2 H  s          
-    25     -0.698041  3 H  s                 13      0.325335  1 O  pz         
-     9      0.207674  1 O  pz                 6      0.185721  1 O  s          
-
- Vector    7  Occ=0.000000D+00  E= 8.109053D-02  Symmetry=b1
-              MO Center=  7.8D-16,  5.2D-18,  6.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.292663  2 H  s                 25     -1.292663  3 H  s          
-    11     -0.583754  1 O  px                 7     -0.253734  1 O  px         
-     3     -0.188574  1 O  px                21      0.188169  2 H  s          
-    24     -0.188169  3 H  s          
-
- Vector    8  Occ=0.000000D+00  E= 3.151192D-01  Symmetry=b1
-              MO Center= -4.4D-16,  1.8D-18,  2.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.241676  2 H  s                 25      1.241676  3 H  s          
-    21      1.202708  2 H  s                 24     -1.202708  3 H  s          
-    11     -0.601141  1 O  px                 7     -0.164174  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.899828D-01  Symmetry=a1
-              MO Center=  7.9D-16,  5.1D-17,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.537143  2 H  s                 24      1.537143  3 H  s          
-    13     -0.807604  1 O  pz                22     -0.776504  2 H  s          
-    25     -0.776504  3 H  s                 10     -0.736884  1 O  s          
-     9     -0.271174  1 O  pz                 5     -0.157938  1 O  pz         
-     6     -0.157305  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.343501D-01  Symmetry=b2
-              MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.121928  1 O  py                 8     -0.803421  1 O  py         
-     4     -0.273330  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.646430D-01  Symmetry=a1
-              MO Center=  1.4D-16,  3.2D-17, -6.2D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.474111  1 O  pz                 9     -0.747576  1 O  pz         
-    21     -0.510630  2 H  s                 24     -0.510630  3 H  s          
-     6      0.353161  1 O  s                  5     -0.227985  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 8.610439D-01  Symmetry=b1
-              MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.651352  1 O  px                 7     -0.830382  1 O  px         
-    22     -0.765944  2 H  s                 25      0.765944  3 H  s          
-     3     -0.259163  1 O  px                21     -0.231208  2 H  s          
-    24      0.231208  3 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.036645D+00  Symmetry=a1
-              MO Center=  8.3D-16,  1.3D-17,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.135118  1 O  s                  6     -1.408504  1 O  s          
-    13      1.226308  1 O  pz                21     -0.933994  2 H  s          
-    24     -0.933994  3 H  s                 22     -0.272524  2 H  s          
-    25     -0.272524  3 H  s                  9     -0.258569  1 O  pz         
-    14     -0.239882  1 O  dxx               19     -0.234906  1 O  dzz        
-
- Vector   14  Occ=0.000000D+00  E= 1.984319D+00  Symmetry=b1
-              MO Center= -2.1D-16,  2.5D-32,  4.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.653376  2 H  s                 24     -1.653376  3 H  s          
-    20     -0.926353  2 H  s                 23      0.926353  3 H  s          
-    22     -0.868221  2 H  s                 25      0.868221  3 H  s          
-    16     -0.699162  1 O  dxz               11     -0.310510  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.091544D+00  Symmetry=a1
-              MO Center= -1.2D-16, -3.5D-21,  5.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.631955  2 H  s                 24      1.631955  3 H  s          
-    20     -0.997630  2 H  s                 23     -0.997630  3 H  s          
-    22     -0.534556  2 H  s                 25     -0.534556  3 H  s          
-    13     -0.470237  1 O  pz                10     -0.454927  1 O  s          
-    14     -0.240951  1 O  dxx               17      0.217685  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =  -0.11770266
-
- moments of inertia (a.u.)
- ------------------
-           3.196225286295           0.000000000000           0.000000000000
-           0.000000000000           6.795233176450           0.000000000000
-           0.000000000000           0.000000000000           3.599007890155
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.953890      0.476945      0.476945      0.000000
-
-     2   2 0 0     -3.691602     -3.631333     -3.631333      3.571064
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.504464     -2.752232     -2.752232      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.275822     -3.566337     -3.566337      2.856851
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           6.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.267248    0.000000   0.000000  -0.056081
-   2 H       1.336238   0.000000   1.068990   -0.006520   0.000000   0.028040
-   3 H      -1.336238   0.000000   1.068990    0.006520   0.000000   0.028040
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -76.42941861  0.0D+00  0.02444  0.01880  0.00000  0.00000      0.4
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.00000    0.01522
-    2 Stretch                  1     3                       1.00000    0.01522
-    3 Bend                     2     1     3                90.00000   -0.02444
-
- Restricting large step in mode    3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha=  1.00
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.4
-   Time prior to 1st pass:      0.4
-
-           Kinetic energy =     76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4335254523 -8.55D+01  5.71D-03  1.11D-02     0.5
-
-           Kinetic energy =     76.410189861786
-
- d= 0,ls=0.0,diis     2    -76.4347505400 -1.23D-03  1.98D-03  6.29D-03     0.5
-
-           Kinetic energy =     76.153862196243
-
- d= 0,ls=0.0,diis     3    -76.4350567042 -3.06D-04  7.38D-04  3.01D-03     0.6
-
-           Kinetic energy =     76.258009373114
-
- d= 0,ls=0.0,diis     4    -76.4352913238 -2.35D-04  4.28D-05  5.89D-06     0.6
-
-           Kinetic energy =     76.261987855622
-
- d= 0,ls=0.0,diis     5    -76.4352918871 -5.63D-07  1.06D-06  3.44D-09     0.6
-
-
-         Total DFT energy =      -76.435291887120
-      One electron energy =     -122.837809492827
-           Coulomb energy =       46.717635011511
-          Exchange energy =       -9.020290150285
-       Correlation energy =       -0.327702033264
- Nuclear repulsion energy =        9.032874777744
-
- Numeric. integr. density =        9.999998749318
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886839D+01  Symmetry=a1
-              MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552154  1 O  s                  2      0.467311  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.391500D-01  Symmetry=a1
-              MO Center= -1.6D-19,  1.4D-35,  1.3D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536036  1 O  s                 10      0.422767  1 O  s          
-     2     -0.184744  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.656301D-01  Symmetry=b1
-              MO Center= -2.1D-17, -1.4D-17,  1.5D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.360007  1 O  px                 3      0.235959  1 O  px         
-    11      0.235156  1 O  px                21      0.185064  2 H  s          
-    24     -0.185064  3 H  s                 20      0.156094  2 H  s          
-    23     -0.156094  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.336460D-01  Symmetry=a1
-              MO Center=  3.0D-17,  3.8D-34, -1.8D-01, r^2= 7.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.358216  1 O  pz                10     -0.354312  1 O  s          
-    13      0.350978  1 O  pz                 5      0.254973  1 O  pz         
-     6     -0.246579  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.440609D-01  Symmetry=b2
-              MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.497353  1 O  py                 8      0.423148  1 O  py         
-     4      0.304365  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.194875D-02  Symmetry=a1
-              MO Center= -1.7D-15,  5.5D-17,  6.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.869428  1 O  s                 22     -0.721607  2 H  s          
-    25     -0.721607  3 H  s                 13      0.300162  1 O  pz         
-     6      0.193314  1 O  s                  9      0.189483  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.897537D-02  Symmetry=b1
-              MO Center=  1.6D-15,  8.3D-18,  6.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.315447  2 H  s                 25     -1.315447  3 H  s          
-    11     -0.580415  1 O  px                 7     -0.243792  1 O  px         
-     3     -0.180132  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.363894D-01  Symmetry=b1
-              MO Center=  2.2D-16,  3.9D-18,  2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.277047  2 H  s                 24     -1.277047  3 H  s          
-    22     -1.113120  2 H  s                 25      1.113120  3 H  s          
-    11     -0.756672  1 O  px                 7     -0.185276  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.943975D-01  Symmetry=a1
-              MO Center=  1.0D-16, -2.2D-22,  5.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.570711  2 H  s                 24      1.570711  3 H  s          
-    10     -0.861835  1 O  s                 13     -0.811821  1 O  pz         
-    22     -0.747057  2 H  s                 25     -0.747057  3 H  s          
-     9     -0.237618  1 O  pz                 6     -0.161102  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.360069D-01  Symmetry=b2
-              MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.121303  1 O  py                 8     -0.804720  1 O  py         
-     4     -0.273329  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.567592D-01  Symmetry=a1
-              MO Center=  2.2D-17,  5.0D-18, -4.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.445196  1 O  pz                 9     -0.769496  1 O  pz         
-    21     -0.457693  2 H  s                 24     -0.457693  3 H  s          
-     6      0.261025  1 O  s                  5     -0.240287  1 O  pz         
-    10      0.234711  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.643527D-01  Symmetry=b1
-              MO Center=  1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.720158  1 O  px                 7     -0.835036  1 O  px         
-    22     -0.769873  2 H  s                 25      0.769873  3 H  s          
-     3     -0.257443  1 O  px                21     -0.258483  2 H  s          
-    24      0.258483  3 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.035813D+00  Symmetry=a1
-              MO Center= -8.9D-16, -2.6D-18,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.143680  1 O  s                  6     -1.431353  1 O  s          
-    13      1.016882  1 O  pz                21     -0.817331  2 H  s          
-    24     -0.817331  3 H  s                 22     -0.334642  2 H  s          
-    25     -0.334642  3 H  s                 14     -0.250919  1 O  dxx        
-    19     -0.222775  1 O  dzz                9     -0.201033  1 O  pz         
-
- Vector   14  Occ=0.000000D+00  E= 1.987622D+00  Symmetry=b1
-              MO Center= -2.8D-16,  4.9D-32,  4.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.644286  2 H  s                 24     -1.644286  3 H  s          
-    20     -0.910068  2 H  s                 23      0.910068  3 H  s          
-    22     -0.817291  2 H  s                 25      0.817291  3 H  s          
-    16     -0.709549  1 O  dxz               11     -0.387110  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.067281D+00  Symmetry=a1
-              MO Center=  1.7D-16, -9.2D-23,  5.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.675284  2 H  s                 24      1.675284  3 H  s          
-    20     -0.986367  2 H  s                 23     -0.986367  3 H  s          
-    10     -0.586609  1 O  s                 22     -0.522988  2 H  s          
-    25     -0.522988  3 H  s                 13     -0.492682  1 O  pz         
-    14     -0.304859  1 O  dxx               17      0.211572  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =  -0.04015001
-
- moments of inertia (a.u.)
- ------------------
-           2.562431654489           0.000000000000           0.000000000000
-           0.000000000000           6.531347043594           0.000000000000
-           0.000000000000           0.000000000000           3.968915389105
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.913431      0.130522      0.130522      0.652386
-
-     2   2 0 0     -3.372974     -3.655537     -3.655537      3.938100
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.475194     -2.737597     -2.737597      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.344592     -3.338754     -3.338754      2.332915
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy=    -76.435292 mode=downhill
- new step= 1.53                   predicted energy=    -76.436095
-
-          --------
-          Step   1
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06559340
-    2 H                    1.0000     0.75846814     0.00000000     0.52777145
-    3 H                    1.0000    -0.75846814     0.00000000     0.52777145
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.1410541682
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0030584333
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      0.7
-   Time prior to 1st pass:      0.7
-
-           Kinetic energy =     76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4356161296 -8.56D+01  2.91D-03  3.03D-03     0.7
-
-           Kinetic energy =     76.370020459937
-
- d= 0,ls=0.0,diis     2    -76.4359552178 -3.39D-04  9.91D-04  1.60D-03     0.8
-
-           Kinetic energy =     76.238989207584
-
- d= 0,ls=0.0,diis     3    -76.4360295808 -7.44D-05  3.75D-04  7.98D-04     0.8
-
-           Kinetic energy =     76.293067140943
-
- d= 0,ls=0.0,diis     4    -76.4360910558 -6.15D-05  2.24D-05  1.44D-06     0.8
-
-           Kinetic energy =     76.295047473774
-
- d= 0,ls=0.0,diis     5    -76.4360911945 -1.39D-07  5.98D-07  1.19D-09     0.9
-
-
-         Total DFT energy =      -76.436091194526
-      One electron energy =     -123.051171698386
-           Coulomb energy =       46.834078704526
-          Exchange energy =       -9.031723952362
-       Correlation energy =       -0.328328416551
- Nuclear repulsion energy =        9.141054168247
-
- Numeric. integr. density =       10.000000231088
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886357D+01  Symmetry=a1
-              MO Center=  1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552149  1 O  s                  2      0.467292  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.400739D-01  Symmetry=a1
-              MO Center= -3.2D-17,  1.8D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537054  1 O  s                 10      0.421132  1 O  s          
-     2     -0.185067  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.782817D-01  Symmetry=b1
-              MO Center=  9.0D-17, -1.4D-17,  1.6D-01, r^2= 7.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.359898  1 O  px                 3      0.235321  1 O  px         
-    11      0.228678  1 O  px                21      0.182283  2 H  s          
-    24     -0.182283  3 H  s                 20      0.158832  2 H  s          
-    23     -0.158832  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.239483D-01  Symmetry=a1
-              MO Center= -8.2D-18,  2.8D-17, -1.6D-01, r^2= 6.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.366691  1 O  pz                 9      0.362993  1 O  pz         
-    10     -0.341101  1 O  s                  5      0.259044  1 O  pz         
-     6     -0.238438  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.432770D-01  Symmetry=b2
-              MO Center=  6.8D-17,  3.9D-21, -5.5D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498189  1 O  py                 8      0.422822  1 O  py         
-     4      0.303785  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.617712D-02  Symmetry=a1
-              MO Center= -8.0D-15, -4.2D-17,  6.8D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.893108  1 O  s                 22     -0.732155  2 H  s          
-    25     -0.732155  3 H  s                 13      0.287127  1 O  pz         
-     6      0.197408  1 O  s                  9      0.180042  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.276359D-02  Symmetry=b1
-              MO Center=  9.0D-15, -6.8D-18,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.327419  2 H  s                 25     -1.327419  3 H  s          
-    11     -0.575945  1 O  px                 7     -0.237760  1 O  px         
-     3     -0.175113  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.504070D-01  Symmetry=b1
-              MO Center=  3.5D-15, -5.3D-18,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.328908  2 H  s                 24     -1.328908  3 H  s          
-    22     -1.052430  2 H  s                 25      1.052430  3 H  s          
-    11     -0.849570  1 O  px                 7     -0.195372  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.919035D-01  Symmetry=a1
-              MO Center= -3.8D-15, -2.4D-17,  5.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.574277  2 H  s                 24      1.574277  3 H  s          
-    10     -0.923745  1 O  s                 13     -0.804144  1 O  pz         
-    22     -0.727763  2 H  s                 25     -0.727763  3 H  s          
-     9     -0.216136  1 O  pz                 6     -0.159278  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.368368D-01  Symmetry=b2
-              MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120990  1 O  py                 8     -0.805406  1 O  py         
-     4     -0.273309  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.526955D-01  Symmetry=a1
-              MO Center=  7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.416773  1 O  pz                 9     -0.779645  1 O  pz         
-    21     -0.413770  2 H  s                 24     -0.413770  3 H  s          
-    10      0.287178  1 O  s                  5     -0.246543  1 O  pz         
-     6      0.212840  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.662519D-01  Symmetry=b1
-              MO Center= -5.9D-17,  3.2D-31, -9.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.762563  1 O  px                 7     -0.837224  1 O  px         
-    22     -0.774417  2 H  s                 25      0.774417  3 H  s          
-    21     -0.277954  2 H  s                 24      0.277954  3 H  s          
-     3     -0.256386  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.033844D+00  Symmetry=a1
-              MO Center= -5.8D-16, -2.0D-21,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.124610  1 O  s                  6     -1.439072  1 O  s          
-    13      0.897048  1 O  pz                21     -0.741052  2 H  s          
-    24     -0.741052  3 H  s                 22     -0.368911  2 H  s          
-    25     -0.368911  3 H  s                 14     -0.253810  1 O  dxx        
-    19     -0.216989  1 O  dzz               17     -0.179254  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 1.993161D+00  Symmetry=b1
-              MO Center=  5.0D-15, -2.4D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.646926  2 H  s                 24     -1.646926  3 H  s          
-    20     -0.904310  2 H  s                 23      0.904310  3 H  s          
-    22     -0.793014  2 H  s                 25      0.793014  3 H  s          
-    16     -0.709754  1 O  dxz               11     -0.432786  1 O  px         
-     3      0.157395  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.051346D+00  Symmetry=a1
-              MO Center= -6.8D-15,  9.1D-18,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.687543  2 H  s                 24      1.687543  3 H  s          
-    20     -0.976448  2 H  s                 23     -0.976448  3 H  s          
-    10     -0.650475  1 O  s                 22     -0.514130  2 H  s          
-    25     -0.514130  3 H  s                 13     -0.493909  1 O  pz         
-    14     -0.332983  1 O  dxx               17      0.207865  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00153629
-
- moments of inertia (a.u.)
- ------------------
-           2.250665754918           0.000000000000           0.000000000000
-           0.000000000000           6.391496542812           0.000000000000
-           0.000000000000           0.000000000000           4.140830787894
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.887419     -0.057820     -0.057820      1.003058
-
-     2   2 0 0     -3.213338     -3.661009     -3.661009      4.108680
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -5.458622     -2.729311     -2.729311      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.380088     -3.246196     -3.246196      2.112304
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.123954    0.000000   0.000000   0.005355
-   2 H       1.433297   0.000000   0.997343   -0.007114   0.000000  -0.002678
-   3 H      -1.433297   0.000000   0.997343    0.007114   0.000000  -0.002678
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -76.43609119 -6.7D-03  0.00725  0.00606  0.07309  0.14394      1.0
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96299   -0.00725
-    2 Stretch                  1     3                       0.96299   -0.00725
-    3 Bend                     2     1     3               103.92643   -0.00219
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.0
-   Time prior to 1st pass:      1.0
-
-           Kinetic energy =     76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4360951811 -8.55D+01  7.11D-04  8.64D-04     1.0
-
-           Kinetic energy =     76.203573797121
-
- d= 0,ls=0.0,diis     2    -76.4361246164 -2.94D-05  5.28D-04  6.74D-04     1.1
-
-           Kinetic energy =     76.277316544264
-
- d= 0,ls=0.0,diis     3    -76.4361672026 -4.26D-05  1.83D-04  1.47D-04     1.1
-
-           Kinetic energy =     76.253201299014
-
- d= 0,ls=0.0,diis     4    -76.4361787026 -1.15D-05  1.59D-05  7.92D-07     1.1
-
-           Kinetic energy =     76.254076602436
-
- d= 0,ls=0.0,diis     5    -76.4361787618 -5.92D-08  1.53D-06  6.51D-09     1.2
-
-
-         Total DFT energy =      -76.436178761780
-      One electron energy =     -122.855090686315
-           Coulomb energy =       46.739242126155
-          Exchange energy =       -9.021206541888
-       Correlation energy =       -0.327799018772
- Nuclear repulsion energy =        9.028675359040
-
- Numeric. integr. density =       10.000001325641
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886478D+01  Symmetry=a1
-              MO Center= -5.5D-18,  9.0D-21, -6.4D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552155  1 O  s                  2      0.467303  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.341773D-01  Symmetry=a1
-              MO Center=  4.4D-17, -1.6D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538778  1 O  s                 10      0.424697  1 O  s          
-     2     -0.185656  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.766248D-01  Symmetry=b1
-              MO Center=  4.2D-17, -1.2D-17,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.358479  1 O  px                 3      0.234173  1 O  px         
-    11      0.229520  1 O  px                21      0.182915  2 H  s          
-    24     -0.182915  3 H  s                 20      0.158076  2 H  s          
-    23     -0.158076  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.209144D-01  Symmetry=a1
-              MO Center=  1.3D-17,  1.3D-17, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.370031  1 O  pz                 9      0.363118  1 O  pz         
-    10     -0.335615  1 O  s                  5      0.259392  1 O  pz         
-     6     -0.235408  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.422224D-01  Symmetry=b2
-              MO Center=  5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498409  1 O  py                 8      0.422465  1 O  py         
-     4      0.304028  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.379279D-02  Symmetry=a1
-              MO Center=  1.2D-14, -4.5D-17,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.889799  1 O  s                 22     -0.724981  2 H  s          
-    25     -0.724981  3 H  s                 13      0.293427  1 O  pz         
-     6      0.199053  1 O  s                  9      0.182164  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.989835D-02  Symmetry=b1
-              MO Center= -1.1D-14, -2.5D-32,  6.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.294495  2 H  s                 25     -1.294495  3 H  s          
-    11     -0.579545  1 O  px                 7     -0.241028  1 O  px         
-     3     -0.177605  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.475741D-01  Symmetry=b1
-              MO Center= -8.9D-16,  0.0D+00,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.316878  2 H  s                 24     -1.316878  3 H  s          
-    22     -1.063674  2 H  s                 25      1.063674  3 H  s          
-    11     -0.829783  1 O  px                 7     -0.195865  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.816205D-01  Symmetry=a1
-              MO Center=  7.6D-16, -1.7D-17,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.528999  2 H  s                 24      1.528999  3 H  s          
-    10     -0.845333  1 O  s                 13     -0.760275  1 O  pz         
-    22     -0.737462  2 H  s                 25     -0.737462  3 H  s          
-     9     -0.208456  1 O  pz                 6     -0.156254  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.371605D-01  Symmetry=b2
-              MO Center=  9.2D-18,  4.1D-21, -6.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120904  1 O  py                 8     -0.805352  1 O  py         
-     4     -0.273429  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.531442D-01  Symmetry=a1
-              MO Center=  3.3D-16,  7.9D-18, -3.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.397752  1 O  pz                 9     -0.781592  1 O  pz         
-    21     -0.396025  2 H  s                 24     -0.396025  3 H  s          
-    10      0.255467  1 O  s                  5     -0.247883  1 O  pz         
-     6      0.213101  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.655674D-01  Symmetry=b1
-              MO Center=  1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.772511  1 O  px                 7     -0.837334  1 O  px         
-    22     -0.743467  2 H  s                 25      0.743467  3 H  s          
-    21     -0.299552  2 H  s                 24      0.299552  3 H  s          
-     3     -0.255877  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.031682D+00  Symmetry=a1
-              MO Center= -2.3D-15,  1.4D-17,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.073332  1 O  s                  6     -1.435587  1 O  s          
-    13      0.867664  1 O  pz                21     -0.719861  2 H  s          
-    24     -0.719861  3 H  s                 22     -0.364989  2 H  s          
-    25     -0.364989  3 H  s                 14     -0.252901  1 O  dxx        
-    19     -0.215026  1 O  dzz               17     -0.179878  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.004395D+00  Symmetry=b1
-              MO Center= -2.2D-16, -4.3D-32,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.639102  2 H  s                 24     -1.639102  3 H  s          
-    20     -0.910294  2 H  s                 23      0.910294  3 H  s          
-    22     -0.793884  2 H  s                 25      0.793884  3 H  s          
-    16     -0.711930  1 O  dxz               11     -0.416506  1 O  px         
-     3      0.155995  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.047148D+00  Symmetry=a1
-              MO Center= -7.8D-16,  8.7D-23,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.674277  2 H  s                 24      1.674277  3 H  s          
-    20     -0.979012  2 H  s                 23     -0.979012  3 H  s          
-    10     -0.597950  1 O  s                 22     -0.521277  2 H  s          
-    25     -0.521277  3 H  s                 13     -0.466032  1 O  pz         
-    14     -0.339017  1 O  dxx               17      0.201063  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00344348
-
- moments of inertia (a.u.)
- ------------------
-           2.236885719831           0.000000000000           0.000000000000
-           0.000000000000           6.555747211954           0.000000000000
-           0.000000000000           0.000000000000           4.318861492123
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.878403     -0.070350     -0.070350      1.019102
-
-     2   2 0 0     -3.157469     -3.721399     -3.721399      4.285329
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.476746     -2.738373     -2.738373      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.409719     -3.256475     -3.256475      2.103231
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy=    -76.436179 mode=downhill
- new step= 0.63                   predicted energy=    -76.436223
-
-          --------
-          Step   2
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06484821
-    2 H                    1.0000     0.76867812     0.00000000     0.52739885
-    3 H                    1.0000    -0.76867812     0.00000000     0.52739885
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0695593670
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0129158389
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.2
-   Time prior to 1st pass:      1.2
-
-           Kinetic energy =     76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4362106235 -8.55D+01  2.59D-04  1.15D-04     1.2
-
-           Kinetic energy =     76.287179053749
-
- d= 0,ls=0.0,diis     2    -76.4362145678 -3.94D-06  1.91D-04  8.97D-05     1.3
-
-           Kinetic energy =     76.260366413439
-
- d= 0,ls=0.0,diis     3    -76.4362202618 -5.69D-06  6.62D-05  1.91D-05     1.3
-
-           Kinetic energy =     76.269064671577
-
- d= 0,ls=0.0,diis     4    -76.4362217488 -1.49D-06  5.89D-06  1.07D-07     1.3
-
-           Kinetic energy =     76.268735968138
-
- d= 0,ls=0.0,diis     5    -76.4362217568 -8.00D-09  5.74D-07  9.30D-10     1.4
-
-
-         Total DFT energy =      -76.436221756789
-      One electron energy =     -122.926349028256
-           Coulomb energy =       46.773570262931
-          Exchange energy =       -9.025010380673
-       Correlation energy =       -0.327991977832
- Nuclear repulsion energy =        9.069559367041
-
- Numeric. integr. density =       10.000000924994
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886435D+01  Symmetry=a1
-              MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552153  1 O  s                  2      0.467299  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.363150D-01  Symmetry=a1
-              MO Center=  1.7D-17,  1.3D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538148  1 O  s                 10      0.423411  1 O  s          
-     2     -0.185441  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.772398D-01  Symmetry=b1
-              MO Center=  1.4D-17, -7.3D-17,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.359002  1 O  px                 3      0.234591  1 O  px         
-    11      0.229205  1 O  px                21      0.182677  2 H  s          
-    24     -0.182677  3 H  s                 20      0.158356  2 H  s          
-    23     -0.158356  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.220245D-01  Symmetry=a1
-              MO Center=  4.3D-17,  2.5D-17, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.368837  1 O  pz                 9      0.363074  1 O  pz         
-    10     -0.337584  1 O  s                  5      0.259265  1 O  pz         
-     6     -0.236519  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.426083D-01  Symmetry=b2
-              MO Center=  2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498332  1 O  py                 8      0.422593  1 O  py         
-     4      0.303939  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.468674D-02  Symmetry=a1
-              MO Center= -1.7D-16,  4.9D-24,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.891086  1 O  s                 22     -0.727683  2 H  s          
-    25     -0.727683  3 H  s                 13      0.291155  1 O  pz         
-     6      0.198443  1 O  s                  9      0.181388  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.095263D-02  Symmetry=b1
-              MO Center= -2.2D-16, -7.7D-34,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.306433  2 H  s                 25     -1.306433  3 H  s          
-    11     -0.578249  1 O  px                 7     -0.239838  1 O  px         
-     3     -0.176692  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.485904D-01  Symmetry=b1
-              MO Center=  0.0D+00,  2.8D-32,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.321195  2 H  s                 24     -1.321195  3 H  s          
-    22     -1.059613  2 H  s                 25      1.059613  3 H  s          
-    11     -0.837026  1 O  px                 7     -0.195688  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.853738D-01  Symmetry=a1
-              MO Center= -5.7D-16,  1.7D-17,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.545379  2 H  s                 24      1.545379  3 H  s          
-    10     -0.873686  1 O  s                 13     -0.776159  1 O  pz         
-    22     -0.733872  2 H  s                 25     -0.733872  3 H  s          
-     9     -0.211266  1 O  pz                 6     -0.157397  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.370398D-01  Symmetry=b2
-              MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120934  1 O  py                 8     -0.805373  1 O  py         
-     4     -0.273386  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.529857D-01  Symmetry=a1
-              MO Center= -2.9D-16,  7.1D-18, -4.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.404577  1 O  pz                 9     -0.780897  1 O  pz         
-    21     -0.402396  2 H  s                 24     -0.402396  3 H  s          
-    10      0.266757  1 O  s                  5     -0.247396  1 O  pz         
-     6      0.213070  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.657953D-01  Symmetry=b1
-              MO Center=  4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.768876  1 O  px                 7     -0.837297  1 O  px         
-    22     -0.754743  2 H  s                 25      0.754743  3 H  s          
-    21     -0.291632  2 H  s                 24      0.291632  3 H  s          
-     3     -0.256066  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.032492D+00  Symmetry=a1
-              MO Center=  4.2D-16, -7.1D-19,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.091949  1 O  s                  6     -1.436869  1 O  s          
-    13      0.878415  1 O  pz                21     -0.727570  2 H  s          
-    24     -0.727570  3 H  s                 22     -0.366403  2 H  s          
-    25     -0.366403  3 H  s                 14     -0.253257  1 O  dxx        
-    19     -0.215738  1 O  dzz               17     -0.179651  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.000213D+00  Symmetry=b1
-              MO Center=  3.9D-14,  3.7D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.641899  2 H  s                 24     -1.641899  3 H  s          
-    20     -0.908054  2 H  s                 23      0.908054  3 H  s          
-    22     -0.793582  2 H  s                 25      0.793582  3 H  s          
-    16     -0.711252  1 O  dxz               11     -0.422459  1 O  px         
-     3      0.156540  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.048505D+00  Symmetry=a1
-              MO Center= -3.8D-14,  9.1D-24,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.679084  2 H  s                 24      1.679084  3 H  s          
-    20     -0.978056  2 H  s                 23     -0.978056  3 H  s          
-    10     -0.616955  1 O  s                 22     -0.518694  2 H  s          
-    25     -0.518694  3 H  s                 13     -0.476132  1 O  pz         
-    14     -0.336839  1 O  dxx               17      0.203495  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00270809
-
- moments of inertia (a.u.)
- ------------------
-           2.242194125664           0.000000000000           0.000000000000
-           0.000000000000           6.495257333379           0.000000000000
-           0.000000000000           0.000000000000           4.253063207715
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.881756     -0.065580     -0.065580      1.012916
-
-     2   2 0 0     -3.178109     -3.699075     -3.699075      4.220041
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.470115     -2.735057     -2.735057      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.398870     -3.252794     -3.252794      2.106719
-
-
- Parallel integral file used       1 records with       0 large values
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.122545    0.000000   0.000000  -0.000759
-   2 H       1.452591   0.000000   0.996639    0.000052   0.000000   0.000380
-   3 H      -1.452591   0.000000   0.996639   -0.000052   0.000000   0.000380
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -76.43622176 -1.3D-04  0.00027  0.00027  0.00914  0.01934      1.5
-                                     ok       ok                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.97037    0.00027
-    2 Stretch                  1     3                       0.97037    0.00027
-    3 Bend                     2     1     3               104.77331   -0.00026
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 b1          4 a1          5 b2      
-     6 a1          7 b1          8 b1          9 a1         10 b2      
-    11 a1         12 b1         13 a1         14 b1         15 a1      
-
-   Time after variat. SCF:      1.5
-   Time prior to 1st pass:      1.5
-
-           Kinetic energy =     76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./input.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 222096
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Grid_pts file          = ./input.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   =   1184419
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.78            12777670
-          Stack Space remaining (MW):       13.11            13106916
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4362222033 -8.55D+01  9.53D-05  3.37D-06     1.5
-
-           Kinetic energy =     76.272078076846
-
- d= 0,ls=0.0,diis     2    -76.4362225940 -3.91D-07  3.28D-05  1.59D-06     1.6
-
-           Kinetic energy =     76.267794817205
-
- d= 0,ls=0.0,diis     3    -76.4362226556 -6.17D-08  1.30D-05  9.63D-07     1.6
-
-           Kinetic energy =     76.269675766810
-
- d= 0,ls=0.0,diis     4    -76.4362227303 -7.47D-08  8.13D-07  1.68D-09     1.6
-
-
-         Total DFT energy =      -76.436222730346
-      One electron energy =     -122.932825886999
-           Coulomb energy =       46.777143343671
-          Exchange energy =       -9.025350028114
-       Correlation energy =       -0.328011571936
- Nuclear repulsion energy =        9.072821413032
-
- Numeric. integr. density =       10.000000948150
-
-     Total iterative time =      0.2s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                3.0          3.0
-                     a2                0.0          0.0
-                     b1                1.0          1.0
-                     b2                1.0          1.0
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.886418D+01  Symmetry=a1
-              MO Center=  2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.552153  1 O  s                  2      0.467298  1 O  s          
-
- Vector    2  Occ=2.000000D+00  E=-9.363247D-01  Symmetry=a1
-              MO Center= -3.1D-17,  3.5D-17,  1.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538187  1 O  s                 10      0.423352  1 O  s          
-     2     -0.185453  1 O  s          
-
- Vector    3  Occ=2.000000D+00  E=-4.776531D-01  Symmetry=b1
-              MO Center=  0.0D+00, -3.1D-35,  1.7D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.358998  1 O  px                 3      0.234569  1 O  px         
-    11      0.229000  1 O  px                21      0.182584  2 H  s          
-    24     -0.182584  3 H  s                 20      0.158442  2 H  s          
-    23     -0.158442  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.216870D-01  Symmetry=a1
-              MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.369361  1 O  pz                 9      0.363237  1 O  pz         
-    10     -0.337122  1 O  s                  5      0.259403  1 O  pz         
-     6     -0.236218  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-2.425772D-01  Symmetry=b2
-              MO Center=  6.8D-17,  1.5D-21, -5.4D-02, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.498362  1 O  py                 8      0.422580  1 O  py         
-     4      0.303920  1 O  py         
-
- Vector    6  Occ=0.000000D+00  E= 1.481390D-02  Symmetry=a1
-              MO Center=  6.1D-16,  1.9D-17,  6.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.891905  1 O  s                 22     -0.727985  2 H  s          
-    25     -0.727985  3 H  s                 13      0.290735  1 O  pz         
-     6      0.198594  1 O  s                  9      0.181075  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.106942D-02  Symmetry=b1
-              MO Center= -7.8D-16, -9.2D-33,  6.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.306741  2 H  s                 25     -1.306741  3 H  s          
-    11     -0.578097  1 O  px                 7     -0.239640  1 O  px         
-     3     -0.176528  1 O  px         
-
- Vector    8  Occ=0.000000D+00  E= 3.490911D-01  Symmetry=b1
-              MO Center=  5.4D-15, -2.9D-17,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.323078  2 H  s                 24     -1.323078  3 H  s          
-    22     -1.057732  2 H  s                 25      1.057732  3 H  s          
-    11     -0.840216  1 O  px                 7     -0.196033  1 O  px         
-
- Vector    9  Occ=0.000000D+00  E= 3.851863D-01  Symmetry=a1
-              MO Center= -6.3D-15, -8.5D-22,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.545091  2 H  s                 24      1.545091  3 H  s          
-    10     -0.875283  1 O  s                 13     -0.775549  1 O  pz         
-    22     -0.733239  2 H  s                 25     -0.733239  3 H  s          
-     9     -0.210498  1 O  pz                 6     -0.157284  1 O  s          
-
- Vector   10  Occ=0.000000D+00  E= 7.370693D-01  Symmetry=b2
-              MO Center=  3.1D-19,  6.5D-22, -6.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.120923  1 O  py                 8     -0.805396  1 O  py         
-     4     -0.273386  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 7.528595D-01  Symmetry=a1
-              MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.403458  1 O  pz                 9     -0.781214  1 O  pz         
-    21     -0.400737  2 H  s                 24     -0.400737  3 H  s          
-    10      0.268184  1 O  s                  5     -0.247600  1 O  pz         
-     6      0.211486  1 O  s          
-
- Vector   12  Occ=0.000000D+00  E= 8.658656D-01  Symmetry=b1
-              MO Center=  5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.770499  1 O  px                 7     -0.837371  1 O  px         
-    22     -0.754789  2 H  s                 25      0.754789  3 H  s          
-    21     -0.292511  2 H  s                 24      0.292511  3 H  s          
-     3     -0.256025  1 O  px         
-
- Vector   13  Occ=0.000000D+00  E= 1.032415D+00  Symmetry=a1
-              MO Center=  5.8D-16, -1.2D-17,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.090960  1 O  s                  6     -1.437073  1 O  s          
-    13      0.874308  1 O  pz                21     -0.724870  2 H  s          
-    24     -0.724870  3 H  s                 22     -0.367535  2 H  s          
-    25     -0.367535  3 H  s                 14     -0.253314  1 O  dxx        
-    19     -0.215558  1 O  dzz               17     -0.179781  1 O  dyy        
-
- Vector   14  Occ=0.000000D+00  E= 2.000467D+00  Symmetry=b1
-              MO Center= -1.9D-14,  1.1D-17,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.642070  2 H  s                 24     -1.642070  3 H  s          
-    20     -0.907926  2 H  s                 23      0.907926  3 H  s          
-    22     -0.792821  2 H  s                 25      0.792821  3 H  s          
-    16     -0.711183  1 O  dxz               11     -0.423992  1 O  px         
-     3      0.156905  1 O  px         
-
- Vector   15  Occ=0.000000D+00  E= 2.047895D+00  Symmetry=a1
-              MO Center=  1.8D-14,  2.4D-22,  5.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.679273  2 H  s                 24      1.679273  3 H  s          
-    20     -0.977675  2 H  s                 23     -0.977675  3 H  s          
-    10     -0.618732  1 O  s                 22     -0.518399  2 H  s          
-    25     -0.518399  3 H  s                 13     -0.475912  1 O  pz         
-    14     -0.337735  1 O  dxx               17      0.203346  1 O  dyy        
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00415300
-
- moments of inertia (a.u.)
- ------------------
-           2.231770022548           0.000000000000           0.000000000000
-           0.000000000000           6.491112067909           0.000000000000
-           0.000000000000           0.000000000000           4.259342045361
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
-
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.880768     -0.072151     -0.072151      1.025071
-
-     2   2 0 0     -3.172559     -3.699415     -3.699415      4.226271
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -5.469619     -2.734809     -2.734809      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.400194     -3.250036     -3.250036      2.099879
-
-
- Parallel integral file used       1 records with       0 large values
-
- Line search: 
-     step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy=    -76.436223 mode=accept  
- new step= 1.00                   predicted energy=    -76.436223
-
-          --------
-          Step   3
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06392934
-    2 H                    1.0000     0.76924532     0.00000000     0.52693942
-    3 H                    1.0000    -0.76924532     0.00000000     0.52693942
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0728214130
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0250706909
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                          6-311G*                  3        3   3s
- O                          6-311G*                  8       19   4s3p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         13
-        a2          1
-        b1          7
-        b2          4
-
-
-  The DFT is already converged 
-
-         Total DFT energy =    -76.436222730346
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     3
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  50
-          AO basis - number of functions:    25
-                     number of shells:    14
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                  TPSS metaGGA Exchange Functional  1.000          
-             TPSS03 metaGGA Correlation Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          O                   0.60       49           5.0       434
-          H                   0.35       45           7.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    94
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         50 iters            50 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                        WATER 6-311G* meta-GGA XC geometry
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 O       0.000000   0.000000  -0.120809    0.000000   0.000000  -0.000037
-   2 H       1.453663   0.000000   0.995771    0.000006   0.000000   0.000018
-   3 H      -1.453663   0.000000   0.995771   -0.000006   0.000000   0.000018
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.04   |
-                 ----------------------------------------
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.43622273 -9.7D-07  0.00002  0.00001  0.00087  0.00174      1.8
-                                     ok       ok       ok       ok  
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998    0.00002
-    2 Stretch                  1     3                       0.96998    0.00002
-    3 Bend                     2     1     3               104.94320   -0.00001
-
-
-      ----------------------
-      Optimization converged
-      ----------------------
-
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.43622273 -9.7D-07  0.00002  0.00001  0.00087  0.00174      1.8
-                                     ok       ok       ok       ok  
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998    0.00002
-    2 Stretch                  1     3                       0.96998    0.00002
-    3 Bend                     2     1     3               104.94320   -0.00001
-
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000     0.00000000    -0.06392934
-    2 H                    1.0000     0.76924532     0.00000000     0.52693942
-    3 H                    1.0000    -0.76924532     0.00000000     0.52693942
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.0728214130
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     1.0250706909
-
-      Symmetry information
-      --------------------
-
- Group name             C2v       
- Group number             16
- Group order               4
- No. of unique centers     2
-
-      Symmetry unique atoms
-
-     1    2
-
-
-                Final and change from initial internal coordinates
-                --------------------------------------------------
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value       Change
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       0.96998   -0.03002
-    2 Stretch                  1     3                       0.96998   -0.03002
-    3 Bend                     2     1     3               104.94320   14.94320
-
- ==============================================================================
-                                internuclear distances
- ------------------------------------------------------------------------------
-       center one      |      center two      | atomic units |  angstroms
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.83300  |     0.96998
-    3 H                |   1 O                |     1.83300  |     0.96998
- ------------------------------------------------------------------------------
-                         number of included internuclear distances:          2
- ==============================================================================
-
-
-
- ==============================================================================
-                                 internuclear angles
- ------------------------------------------------------------------------------
-        center 1       |       center 2       |       center 3       |  degrees
- ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |   104.94
- ------------------------------------------------------------------------------
-                            number of included internuclear angles:          1
- ==============================================================================
-
-
-
-
- Task  times  cpu:        1.7s     wall:        1.8s
- Summary of allocated global arrays
------------------------------------
-  No active global arrays
-
-
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1042     1042     5.00e+04 7390     1.00e+04    0        0     2706     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
-	allocation statistics:
-					      heap	     stack
-					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        25	        55
-	current total bytes		         0	         0
-	maximum total bytes		   2636216	  22510904
-	maximum total K-bytes		      2637	     22511
-	maximum total M-bytes		         3	        23
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-
-                                     CITATION
-                                     --------
-                Please cite the following reference when publishing
-                           results obtained with NWChem:
-
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                                      AUTHORS
-                                      -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        1.7s     wall:        1.8s
diff --git a/tests/data/parsers/nwchem/single_point/input.b b/tests/data/parsers/nwchem/single_point/input.b
deleted file mode 100644
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deleted file mode 100644
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diff --git a/tests/data/parsers/nwchem/single_point/input.c b/tests/data/parsers/nwchem/single_point/input.c
deleted file mode 100644
index 9018360d65a49dda333511f8531383512fceb991..0000000000000000000000000000000000000000
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diff --git a/tests/data/parsers/nwchem/single_point/input.db b/tests/data/parsers/nwchem/single_point/input.db
deleted file mode 100644
index fcae848aacc0a5a9731d01ab6c849118721d6a7a..0000000000000000000000000000000000000000
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diff --git a/tests/data/parsers/nwchem/single_point/input.gridpts.0 b/tests/data/parsers/nwchem/single_point/input.gridpts.0
deleted file mode 100644
index 2784a14b884d07b6fb3244a3794af0c732c0c59d..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.gridpts.0 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.movecs b/tests/data/parsers/nwchem/single_point/input.movecs
deleted file mode 100644
index 9cc91324575cd01737f2901da7b7dac7ab95c52a..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.movecs and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.nw b/tests/data/parsers/nwchem/single_point/input.nw
deleted file mode 100644
index 19f35ea987bed6923d42784fb69dedce9a589832..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/single_point/input.nw
+++ /dev/null
@@ -1,18 +0,0 @@
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O       0.00000000     0.00000000    -0.06392934
- H       0.76924532     0.00000000     0.52693942
- H       -0.76924532     0.00000000     0.52693942
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print  kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft gradient
diff --git a/tests/data/parsers/nwchem/single_point/input.p b/tests/data/parsers/nwchem/single_point/input.p
deleted file mode 100644
index 9c6e6abd7b8b531a0fc326b81f1070c6db3308df..0000000000000000000000000000000000000000
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diff --git a/tests/data/parsers/nwchem/single_point/input.zmat b/tests/data/parsers/nwchem/single_point/input.zmat
deleted file mode 100644
index 328dcace281d00a0511de31321f367da587369b4..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.zmat and /dev/null differ
diff --git a/tests/data/parsers/wien2k/ok/ok.scf b/tests/data/parsers/wien2k/ok/ok.scf
deleted file mode 100644
index ed2440e7db7ea2fcc56c9b50593e1e101d8a3c25..0000000000000000000000000000000000000000
--- a/tests/data/parsers/wien2k/ok/ok.scf
+++ /dev/null
@@ -1,53089 +0,0 @@
-
-:LABEL1: Calculations in /mnt/lnec/users/sol/pardini/TEM/nuove_convergenze_aprile_2014/wien/Vacancy/ok
-:LABEL2: on node096 at Sat Apr 12 14:34:40 CEST 2014
-:LABEL3: using WIEN2k_12.1 (Release 22/7/2012) in /mnt/lnec/users/sol/pardini/Wien2k
-
-
-            ---------
-:ITE001:  1. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.13121E+01
-:EFG001:                        EFG         =     1.37001   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.22147    -0.30530
-                               V22  TOT/SRF=    -1.24214    -1.70995
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11428    0.00000    0.00000       -1.11428    0.00000    0.00000
-              0.00000    1.37001    0.00000        0.00000    1.37001    0.00000
-              0.00000    0.00000   -0.25573        0.00000    0.00000   -0.25573
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.62668
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.14236E+01
-:EFG002:                        EFG         =    -1.56316   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.35373    -1.86553
-                               V22  TOT/SRF=    -0.10083    -0.13669
-                               V22M TOT/SRF=    -0.00771    -0.01003
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.68075   -0.00771    0.00000        0.68046    0.00000    0.00000
-             -0.00771    0.88241    0.00000        0.00000    0.88270    0.00000
-              0.00000    0.00000   -1.56316        0.00000    0.00000   -1.56316
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.0382  0.0000
-                                      0.0382  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =         2.2
-
-:ETA002:                         ASYMM. ETA =     0.12938
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.14214E+01
-:EFG003:                        EFG         =    -1.54892   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.34141    -1.84915
-                               V22  TOT/SRF=    -0.05602    -0.07561
-                               V22M TOT/SRF=     0.01970     0.02663
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.71845    0.01970    0.00000        0.71508    0.00000    0.00000
-              0.01970    0.83048    0.00000        0.00000    0.83384    0.00000
-              0.00000    0.00000   -1.54892        0.00000    0.00000   -1.54892
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.1707  0.0000
-                                     -0.1707  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         9.7
-
-:ETA003:                         ASYMM. ETA =     0.07667
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.14266E+01
-:EFG004:                        EFG         =    -1.57269   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.36199    -1.87683
-                               V22  TOT/SRF=    -0.01102    -0.01503
-                               V22M TOT/SRF=     0.01582     0.02146
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.77533    0.01582    0.00000        0.76707    0.00000    0.00000
-              0.01582    0.79736    0.00000        0.00000    0.80562    0.00000
-              0.00000    0.00000   -1.57269        0.00000    0.00000   -1.57269
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5222  0.0000
-                                     -0.5222  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        27.6
-
-:ETA004:                         ASYMM. ETA =     0.02451
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.14263E+01
-:EFG005:                        EFG         =    -1.57088   *10**21  V / m**2
-                               V20  TOT/SRF=     0.68866     0.94883
-                               V22  TOT/SRF=    -1.17329    -1.61696
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.57088    0.00000    0.00000       -1.57088    0.00000    0.00000
-              0.00000    0.77569    0.00000        0.00000    0.77569    0.00000
-              0.00000    0.00000    0.79519        0.00000    0.00000    0.79519
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.01242
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.14316E+01
-:EFG006:                        EFG         =    -1.59671   *10**21  V / m**2
-                               V20  TOT/SRF=     0.71992     0.99165
-                               V22  TOT/SRF=    -1.18107    -1.62701
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.59671    0.00000    0.00000       -1.59671    0.00000    0.00000
-              0.00000    0.76542    0.00000        0.00000    0.76542    0.00000
-              0.00000    0.00000    0.83129        0.00000    0.00000    0.83129
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.04125
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.14305E+01
-:EFG007:                        EFG         =    -1.59047   *10**21  V / m**2
-                               V20  TOT/SRF=     0.67332     0.92802
-                               V22  TOT/SRF=    -1.20173    -1.65533
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.59047    0.00000    0.00000       -1.59047    0.00000    0.00000
-              0.00000    0.81298    0.00000        0.00000    0.81298    0.00000
-              0.00000    0.00000    0.77748        0.00000    0.00000    0.77748
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.02232
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.14282E+01
-:EFG008:                        EFG         =    -1.57983   *10**21  V / m**2
-                               V20  TOT/SRF=     0.70577     0.97189
-                               V22  TOT/SRF=    -1.17235    -1.61569
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.57983    0.00000    0.00000       -1.57983    0.00000    0.00000
-              0.00000    0.76488    0.00000        0.00000    0.76488    0.00000
-              0.00000    0.00000    0.81495        0.00000    0.00000    0.81495
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03170
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.14273E+01
-:EFG009:                        EFG         =    -1.57538   *10**21  V / m**2
-                               V20  TOT/SRF=     0.67856     0.93515
-                               V22  TOT/SRF=    -1.18361    -1.63091
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.57538    0.00000    0.00000       -1.57538    0.00000    0.00000
-              0.00000    0.79184    0.00000        0.00000    0.79184    0.00000
-              0.00000    0.00000    0.78354        0.00000    0.00000    0.78354
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.00527
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.14278E+01
-:EFG010:                        EFG         =    -1.57812   *10**21  V / m**2
-                               V20  TOT/SRF=     0.68443     0.94306
-                               V22  TOT/SRF=    -1.18297    -1.63002
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.57812    0.00000    0.00000       -1.57812    0.00000    0.00000
-              0.00000    0.78781    0.00000        0.00000    0.78781    0.00000
-              0.00000    0.00000    0.79031        0.00000    0.00000    0.79031
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00159
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.14281E+01
-:EFG011:                        EFG         =    -1.57941   *10**21  V / m**2
-                               V20  TOT/SRF=     0.68326     0.94151
-                               V22  TOT/SRF=    -1.18493    -1.63266
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.57941    0.00000    0.00000       -1.57941    0.00000    0.00000
-              0.00000    0.79046    0.00000        0.00000    0.79046    0.00000
-              0.00000    0.00000    0.78896        0.00000    0.00000    0.78896
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.00095
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.14279E+01
-:EFG012:                        EFG         =    -1.57847   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.36700    -1.88359
-                               V22  TOT/SRF=     0.00704     0.00945
-                               V22M TOT/SRF=     0.00922     0.01250
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.79628    0.00922    0.00000        0.80084    0.00000    0.00000
-              0.00922    0.78219    0.00000        0.00000    0.77763    0.00000
-              0.00000    0.00000   -1.57847        0.00000    0.00000   -1.57847
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.4945  0.0000
-                                      0.4945  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        26.3
-
-:ETA012:                         ASYMM. ETA =     0.01471
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.14275E+01
-:EFG013:                        EFG         =    -1.57652   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.36531    -1.88132
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.78826    0.00000    0.00000        0.78826    0.00000    0.00000
-              0.00000    0.78826    0.00000        0.00000    0.78826    0.00000
-              0.00000    0.00000   -1.57652        0.00000    0.00000   -1.57652
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    771.717212290      0.000000000      0.000000000    771.717212290
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     39.173747742     37.949153980     -9.718241835      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     47.225118674    -44.854382181    -14.774851367      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM      9.416820007      1.282458032      9.329083580      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      4.330337951      0.000000000      0.000000000     -4.330337951
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM      2.212162287      0.000000000      0.000000000      2.212162287
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM     13.187415781      0.000000000      0.000000000     13.187415781
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     19.111148700      0.000000000      0.000000000     19.111148700
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM      3.103682547      0.000000000      0.000000000     -3.103682547
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      0.330417434      0.000000000      0.000000000      0.330417434
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      2.792251758      0.000000000      0.000000000      2.792251758
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      9.539855198      7.973027260     -5.238289178      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3824526E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3824526E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5391068E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5391068E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6539665E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6539665E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7420544E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7420544E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.5233482E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.5233482E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4999104E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4999104E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7283594E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7283594E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.5157774E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.5157774E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7213486E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7213486E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.5740337E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.5740337E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7190922E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7190922E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5892464E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5892464E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.5504768E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.5504768E-03
-:DEN  : DENSITY INTEGRAL  =         -1539.52791166   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -3.08249   0.15190
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -4.29169  -3.08249  -1.20920 v5,v5c,v5x   0.12611   0.15190  -0.02579
-:VZERY:v0,v0c,v0x  -0.18100   0.00000  -0.18100 v5,v5c,v5x  -0.18100   0.00000  -0.18100
-:VZERX:v0,v0c,v0x  -0.28814  -0.09183  -0.19631 v5,v5c,v5x  -0.12478   0.04867  -0.17344
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -0.7700   E(BOTTOM)=   -2.887   E(TOP)= -200.000  1 -1   264
-             APW+lo
-:E0_0001: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0001: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -0.7700   E(BOTTOM)=   -2.993   E(TOP)= -200.000  1 -1   277
-             APW+lo
-:E0_0002: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0002: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -0.7700   E(BOTTOM)=   -2.991   E(TOP)= -200.000  1 -1   274
-             APW+lo
-:E0_0003: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0003: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -0.7700   E(BOTTOM)=   -2.996   E(TOP)= -200.000  1 -1   275
-             APW+lo
-:E0_0004: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0004: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -0.7700   E(BOTTOM)=   -2.996   E(TOP)= -200.000  1 -1   276
-             APW+lo
-:E0_0005: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0005: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -0.7700   E(BOTTOM)=   -3.001   E(TOP)= -200.000  1 -1   274
-             APW+lo
-:E0_0006: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0006: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -0.7700   E(BOTTOM)=   -3.000   E(TOP)= -200.000  1 -1   275
-             APW+lo
-:E0_0007: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0007: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -0.7700   E(BOTTOM)=   -2.998   E(TOP)= -200.000  1 -1   276
-             APW+lo
-:E0_0008: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0008: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -0.7700   E(BOTTOM)=   -2.997   E(TOP)= -200.000  1 -1   278
-             APW+lo
-:E0_0009: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0009: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -0.7700   E(BOTTOM)=   -2.997   E(TOP)= -200.000  1 -1   275
-             APW+lo
-:E0_0010: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0010: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -0.7700   E(BOTTOM)=   -2.998   E(TOP)= -200.000  1 -1   277
-             APW+lo
-:E0_0011: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0011: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -0.7700   E(BOTTOM)=   -2.997   E(TOP)= -200.000  1 -1   276
-             APW+lo
-:E0_0012: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0012: E( 1)=    0.3000
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS    0.3000
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -0.7700   E(BOTTOM)=   -2.997   E(TOP)= -200.000  1 -1   278
-             APW+lo
-:E0_0013: E( 0)=    0.3000
-             LOCAL ORBITAL
-:E1_0013: E( 1)=    0.3000
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9174LOs: 245  RKM= 4.09  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.8879567   -1.8259598   -1.8246154   -1.8246154   -1.8195084
-:EIG00006:      -1.8195084   -1.7799887   -1.6901454   -1.6901454   -1.6858531
-:EIG00011:      -1.6807514   -1.6807514   -1.6602331   -1.6265091   -1.6210831
-:EIG00016:      -1.6210831   -1.6119142   -1.6119142   -1.5488990   -1.4684821
-:EIG00021:      -1.4684821   -1.4651534   -1.4588274   -1.4588274   -1.4212720
-:EIG00026:      -1.3891960   -1.3891960   -1.3891813   -1.3690016   -1.3690016
-:EIG00031:      -1.3265150   -1.2963940   -1.2933316   -1.2933316   -1.2666260
-:EIG00036:      -1.2666260   -1.1824647   -1.1232576   -1.1229921   -1.1229921
-:EIG00041:      -1.1176091   -1.1176091   -1.1119255   -1.1035082   -1.1035082
-:EIG00046:      -1.1021309   -1.0665776   -1.0665776   -1.0126480   -1.0019983
- 
-:EIG00051:      -0.9964011   -0.9964011   -0.9743132   -0.9743132   -0.9493579
-:EIG00056:      -0.9224765   -0.9224620   -0.9219594   -0.9219594   -0.9200899
-:EIG00061:      -0.9166397   -0.9166397   -0.9115573   -0.9115573   -0.9093556
-:EIG00066:      -0.8457729   -0.8447119   -0.8447119   -0.8409493   -0.8409493
-:EIG00071:      -0.8349704   -0.8349704   -0.8017443   -0.7964758   -0.7925811
-:EIG00076:      -0.7925811   -0.7898045   -0.6925716   -0.6925716   -0.6907586
-:EIG00081:      -0.6907586   -0.6865090   -0.6827327   -0.6827327   -0.6624384
-:EIG00086:      -0.6330453   -0.6272700   -0.6244305   -0.6244305   -0.6158894
-:EIG00091:      -0.6158894   -0.5530353   -0.4754722   -0.4754722   -0.4733801
-:EIG00096:      -0.4660578   -0.4660578   -0.3762937   -0.3161635   -0.3161635
- 
-:EIG00101:      -0.2695073   -0.2695073   -0.2692396   -0.2526648   -0.2526648
-:EIG00106:      -0.1993858   -0.1296188   -0.1296188   -0.1272491   -0.1102339
-:EIG00111:      -0.1102339   -0.0615563   -0.0061653   -0.0031358   -0.0031358
-:EIG00116:       0.0160017    0.0160017    0.0303473    0.1116747    0.1193390
-:EIG00121:       0.1196899    0.1196899    0.1216133    0.1216133    0.1275340
-:EIG00126:       0.1277491    0.1277491    0.1348953    0.1403160    0.1403160
-:EIG00131:       0.1416905    0.1555609    0.1573095    0.1826005    0.1826005
-:EIG00136:       0.1904128    0.1904128    0.1907698    0.2050695    0.2062466
-:EIG00141:       0.2062466    0.2064692    0.2065779    0.2065779    0.2158661
-:EIG00146:       0.2269379    0.2353444    0.2380320    0.2380320    0.2386259
- 
-:EIG00151:       0.2386259    0.2386947    0.2405714    0.2423506    0.2423506
-:EIG00156:       0.2664787    0.2664787    0.2668004    0.2777560    0.2777560
-:EIG00161:       0.3008016    0.3020297    0.3020297    0.3023361    0.3023361
-:EIG00166:       0.3042601    0.3052476    0.3052870    0.3052870    0.3088047
-:EIG00171:       0.3088047    0.3161924    0.3310849    0.3311813    0.3311813
-:EIG00176:       0.3315668    0.3315668    0.3373202    0.3578832    0.3821736
-:EIG00181:       0.3829583    0.3829583    0.3868397    0.3868397    0.3904825
-:EIG00186:       0.3906961    0.3909673    0.3909673    0.3910579    0.3918424
-:EIG00191:       0.3919338    0.3919338    0.3973495    0.3979233    0.3989802
-:EIG00196:       0.3989802    0.4002289    0.4002289    0.4127501    0.4153170
- 
-:EIG00201:       0.4153170    0.4199076    0.4208689    0.4208689    0.4330874
-:EIG00206:       0.4330874    0.4331124    0.4337798    0.4337798    0.4347696
-:EIG00211:       0.4384839    0.4501874    0.4522006    0.4522006    0.4522668
-:EIG00216:       0.4526254    0.4526254    0.4595554    0.4621212    0.4624418
-:EIG00221:       0.4624418    0.4676412    0.4676412    0.4794243    0.4817449
-:EIG00226:       0.4821396    0.4821396    0.4872718    0.4882460    0.4882460
-:EIG00231:       0.4883148    0.4883496    0.4883496    0.4884188    0.4886901
-:EIG00236:       0.4886901    0.4906507    0.4906507    0.4923333    0.4925932
-:EIG00241:       0.4927085    0.4927085    0.4934793    0.4934793    0.4986290
-:EIG00246:       0.5234642    0.5234642    0.5235998    0.5244907    0.5244907
- 
-:EIG00251:       0.5261532    0.5298724    0.5300146    0.5300146    0.5302331
-:EIG00256:       0.5302331    0.5309128    0.5333665    0.5408035    0.5440257
-:EIG00261:       0.5440257    0.5514960    0.5619310    0.5619310    0.5694655
-:EIG00266:       0.5832452    0.5849232    0.5849232    0.5860283    0.5860283
-:EIG00271:       0.5863143    0.5871318    0.5871318    0.6184467    0.6187526
-:EIG00276:       0.6187526    0.6190621    0.6190621    0.6195716    0.6219216
-:EIG00281:       0.6248464    0.6248464    0.6255383    0.6261675    0.6261675
-:EIG00286:       0.6264777    0.6284375    0.6284375    0.6287661    0.6287661
-:EIG00291:       0.6292090    0.6322264    0.6363460    0.6363460    0.6386997
-:EIG00296:       0.6519559    0.6519559    0.6531383    0.6575026    0.6611231
- 
-:EIG00301:       0.6611231    0.6616114    0.6618587    0.6618587    0.6627571
-:EIG00306:       0.6627571    0.6638060    0.6827957    0.6827957    0.6829138
-:EIG00311:       0.6830383    0.6830383    0.6902728    0.7059939    0.7059939
-:EIG00316:       0.7102982    0.7209473    0.7212345    0.7212345    0.7220161
-:EIG00321:       0.7220161    0.7235729    0.7235729    0.7242832    0.7262431
-:EIG00326:       0.7262431    0.7295212    0.7683090    0.7687819    0.7748208
-:EIG00331:       0.7748208    0.7771824    0.7771824    0.7774204    0.7809605
-:EIG00336:       0.7820736    0.7820736    0.7826444    0.7827003    0.7827003
-:EIG00341:       0.7837733    0.7837733    0.7845710    0.7862901    0.7878986
-:EIG00346:       0.7878986    0.7900442    0.7908596    0.7908596    0.8079257
- 
-:EIG00351:       0.8079257    0.8137553    0.8158614    0.8158614    0.8166891
-:EIG00356:       0.8194302    0.8194302    0.8198672    0.8198684    0.8200379
-:EIG00361:       0.8200379    0.8254454    0.8254454    0.8273542    0.8274978
-:EIG00366:       0.8277096    0.8277096    0.8298120    0.8298120    0.8310179
-:EIG00371:       0.8441252    0.8451281    0.8616916    0.8616916    0.8657124
-:EIG00376:       0.8675340    0.8675340    0.8681943    0.8752850    0.8752850
-:EIG00381:       0.8757566    0.8757566    0.8814361    0.8814361    0.8815266
-:EIG00386:       0.8815602    0.8820927    0.8820927    0.8931943    0.8949620
-:EIG00391:       0.8954454    0.8954454    0.8997847    0.8997847    0.9080326
-:EIG00396:       0.9080326    0.9082613    0.9108790    0.9108790    0.9116536
- 
-:EIG00401:       0.9150226    0.9150711    0.9156521    0.9158644    0.9158644
-:EIG00406:       0.9168192    0.9168192    0.9190366    0.9211136    0.9217985
-:EIG00411:       0.9229553    0.9229553    0.9247545    0.9260811    0.9260811
-:EIG00416:       0.9267006    0.9267006    0.9269072    0.9343439    0.9343439
-:EIG00421:       0.9451738    0.9490753    0.9490753    0.9498137    0.9499103
-:EIG00426:       0.9499103    0.9565923    0.9573667    0.9573667    0.9624657
-:EIG00431:       0.9624657    0.9629421    0.9633176    0.9633176    0.9739419
-:EIG00436:       0.9797342    0.9901809    0.9901809    0.9978112    0.9978112
-:EIG00441:       0.9979320    0.9999724    0.9999724    1.0002022    1.0090694
-:EIG00446:       1.0090694    1.0092733    1.0096120    1.0096120    1.0102915
- 
-:EIG00451:       1.0104252    1.0104252    1.0104775    1.0111763    1.0111763
-:EIG00456:       1.0188200    1.0229608    1.0250763    1.0252327    1.0252327
-:EIG00461:       1.0279732    1.0279732    1.0288981    1.0304424    1.0304424
-:EIG00466:       1.0305616    1.0313513    1.0313513    1.0338250    1.0424144
-:EIG00471:       1.0431495    1.0431495    1.0442234    1.0470596    1.0470596
-:EIG00476:       1.0476132    1.0487964    1.0487964    1.0496660    1.0496660
-:EIG00481:       1.0533648    1.0567625    1.0567625    1.0653033    1.0698580
-:EIG00486:       1.0702615    1.0702615    1.0719326    1.0719326    1.0897000
-:EIG00491:       1.0897000    1.0934903    1.0934903    1.0961099    1.0974825
-:EIG00496:       1.1039093    1.1181004    1.1254589    1.1254589    1.1258656
- 
-:EIG00501:       1.1292529    1.1292529    1.1354177    1.1354177    1.1395070
-:EIG00506:       1.1501643    1.1501643    1.1505896    1.1533677    1.1538796
-:EIG00511:       1.1538796    1.1543059    1.1543059    1.1643398    1.1649061
-:EIG00516:       1.1649769    1.1649769    1.1705844    1.1753588    1.1753588
-:EIG00521:       1.1775767    1.1854740    1.1854740    1.1883761    1.1891066
-:EIG00526:       1.1891066    1.1932369    1.2130036    1.2130036    1.2149421
-:EIG00531:       1.2156917    1.2156917    1.2184648    1.2184744    1.2184744
-:EIG00536:       1.2201676    1.2231323    1.2241008    1.2242225    1.2242225
-:EIG00541:       1.2246987    1.2246987    1.2249151    1.2249151    1.2307659
-:EIG00546:       1.2334200    1.2334921    1.2334921    1.2397353    1.2397353
- 
-:EIG00551:       1.2399942    1.2404410    1.2404410    1.2411529    1.2426562
-:EIG00556:       1.2426898    1.2426898    1.2446878    1.2446878    1.2645264
-:EIG00561:       1.2671153    1.2692642    1.2692642    1.2735411    1.2738182
-:EIG00566:       1.2738182    1.2810289    1.2829699    1.2829699    1.2835610
-:EIG00571:       1.2849703    1.2911052    1.2911052    1.2995090    1.3001088
-:EIG00576:       1.3001088    1.3004768    1.3007792    1.3007792    1.3026980
-:EIG00581:       1.3037815    1.3058415    1.3058415    1.3074232    1.3074232
-:EIG00586:       1.3076127    1.3100107    1.3103824    1.3103824    1.3105798
-:EIG00591:       1.3107890    1.3107890    1.3119296    1.3134310    1.3151954
-:EIG00596:       1.3151954    1.3159911    1.3159911    1.3172695    1.3173517
- 
-:EIG00601:       1.3173700    1.3173700    1.3199012    1.3200398    1.3200398
-:EIG00606:       1.3210170    1.3210170    1.3217399    1.3228676    1.3228676
-:EIG00611:       1.3245274    1.3318950    1.3318950    1.3368460    1.3368460
-:EIG00616:       1.3377582    1.3377582    1.3377709    1.3409850    1.3409850
-:EIG00621:       1.3503275    1.3506962    1.3506962    1.3543866    1.3543866
-:EIG00626:       1.3544532    1.3583698    1.3657289    1.3725038    1.3725038
-:EIG00631:       1.3725638    1.3730160    1.3730160    1.3766365    1.3796428
-:EIG00636:       1.3796428    1.3806357    1.3806357    1.3816767    1.3818131
-:EIG00641:       1.3838841    1.3843112    1.3843112    1.3871461    1.3871461
-:EIG00646:       1.3929275    1.3932022    1.3932022    1.3985710    1.4006480
- 
-:EIG00651:       1.4010534    1.4010534    1.4026520    1.4026520    1.4054281
-:EIG00656:       1.4057903    1.4057903    1.4059973    1.4062655    1.4062655
-:EIG00661:       1.4082446    1.4093343    1.4093343    1.4094069    1.4094422
-:EIG00666:       1.4094422    1.4106609    1.4108321    1.4108321    1.4122783
-:EIG00671:       1.4163988    1.4163988    1.4267337    1.4318137    1.4371377
-:EIG00676:       1.4371377    1.4451857    1.4451857    1.4484226    1.4527170
-:EIG00681:       1.4527170    1.4530058    1.4533741    1.4533741    1.4570939
-:EIG00686:       1.4608289    1.4609245    1.4609245    1.4615437    1.4615437
-:EIG00691:       1.4670597    1.4670597    1.4703235    1.4728743    1.4744371
-:EIG00696:       1.4744371    1.4762911    1.4775821    1.4775821    1.4786281
- 
-:EIG00701:       1.4790687    1.4790687    1.4842331    1.4842331    1.4854403
-:EIG00706:       1.4874480    1.4886609    1.4894382    1.4923573    1.4923573
-:EIG00711:       1.4940671    1.4940671    1.4964330    1.4964330    1.4966773
-:EIG00716:       1.4979737    1.4979872    1.4979872    1.4998512    1.5037676
-:EIG00721:       1.5037676    1.5042057    1.5053534    1.5053534    1.5056556
-:EIG00726:       1.5112884    1.5112884    1.5116364    1.5118408    1.5118408
-:EIG00731:       1.5131342    1.5131342    1.5145369    1.5148817    1.5154873
-:EIG00736:       1.5154873    1.5188100    1.5188100    1.5194245    1.5213197
-:EIG00741:       1.5213197    1.5259860    1.5282363    1.5330558    1.5330558
-:EIG00746:       1.5396329    1.5628115    1.5638423    1.5638900    1.5638900
- 
-:EIG00751:       1.5651696    1.5651696    1.5661880    1.5720441    1.5720441
-:EIG00756:       1.5788308    1.5788308    1.5802728    1.5833300    1.5833300
-:EIG00761:       1.5841866    1.5862404    1.5862404    1.5913209    1.5921584
-:EIG00766:       1.5921584    1.5921919    1.5959914    1.5969400    1.5969400
-:EIG00771:       1.6006936    1.6042451    1.6042451    1.6068803    1.6068803
-:EIG00776:       1.6073670    1.6073803    1.6082645    1.6082645    1.6090555
-:EIG00781:       1.6090555    1.6126149    1.6176213    1.6176213    1.6246307
-:EIG00786:       1.6252410    1.6252410    1.6269379    1.6275214    1.6275214
-:EIG00791:       1.6284226    1.6293665    1.6293665    1.6347312    1.6391505
-:EIG00796:       1.6391505    1.6392488    1.6455024    1.6455024    1.6461922
- 
-:EIG00801:       1.6476739    1.6476739    1.6480910    1.6480910    1.6485346
-:EIG00806:       1.6540462    1.6634698    1.6634698    1.6639284    1.6644995
-:EIG00811:       1.6645063    1.6648509    1.6648509    1.6659847    1.6659847
-:EIG00816:       1.6673555    1.6673555    1.6707294    1.6855015    1.6902345
-:EIG00821:       1.7004031    1.7004031    1.7026108    1.7026108    1.7026804
-:EIG00826:       1.7026804    1.7029068    1.7059771    1.7150795    1.7150795
-:EIG00831:       1.7153059    1.7157391    1.7157391    1.7169149    1.7182267
-:EIG00836:       1.7188365    1.7188365    1.7200152    1.7200152    1.7212905
-:EIG00841:       1.7231615    1.7278184    1.7279514    1.7279514    1.7280121
-:EIG00846:       1.7280121    1.7295887    1.7295887    1.7405194    1.7522587
- 
-:EIG00851:       1.7566845    1.7566845    1.7574605    1.7591256    1.7591256
-:EIG00856:       1.7599595    1.7602639    1.7602639    1.7621209    1.7621209
-:EIG00861:       1.7623667    1.7642543    1.7644617    1.7644617    1.7651174
-:EIG00866:       1.7651174    1.7770252    1.7791505    1.7791505    1.7929921
-:EIG00871:       1.7934141    1.7934141    1.7942087    1.7942087    1.7956393
-:EIG00876:       1.7956393    1.7957827    1.7958185    1.7966545    1.7979643
-:EIG00881:       1.7982596    1.7982596    1.7987346    1.7987346    1.7996895
-:EIG00886:       1.7996895    1.8006429    1.8006429    1.8008586    1.8021415
-:EIG00891:       1.8042736    1.8060129    1.8136885    1.8136885    1.8266011
-:EIG00896:       1.8266011    1.8299464    1.8305296    1.8305296    1.8314087
- 
-:EIG00901:       1.8321906    1.8321906    1.8323931    1.8323931    1.8363841
-:EIG00906:       1.8413748    1.8413748    1.8414874    1.8429450    1.8429450
-:EIG00911:       1.8507169    1.8526627    1.8534612    1.8534612    1.8551431
-:EIG00916:       1.8609534    1.8609534    1.8880554    1.8880554    1.8895169
-:EIG00921:       1.8912998    1.8912998    1.8917848    1.8974511    1.9025175
-:EIG00926:       1.9025175    1.9042727    1.9043126    1.9043126    1.9047042
-:EIG00931:       1.9052271    1.9052271    1.9057526    1.9075631    1.9082540
-:EIG00936:       1.9082540    1.9094004    1.9109502    1.9109502    1.9129144
-:EIG00941:       1.9129144    1.9150122    1.9173706    1.9261854    1.9261854
-:EIG00946:       1.9272431    1.9272431    1.9283615    1.9332213    1.9386392
- 
-:EIG00951:       1.9386392    1.9390846    1.9407775    1.9407775    1.9463442
-:EIG00956:       1.9463442    1.9476188    1.9484055    1.9484055    1.9531325
-:EIG00961:       1.9558070    1.9586108    1.9586108    1.9591348    1.9597632
-:EIG00966:       1.9597632    1.9626437    1.9626437    1.9644748    1.9649524
-:EIG00971:       1.9688781    1.9692162    1.9692162    1.9697798    1.9697798
-:EIG00976:       1.9718562    1.9718562    1.9727606    1.9770731    1.9808689
-:EIG00981:       1.9808689    1.9811094    1.9812256    1.9812256    1.9817559
-:EIG00986:       1.9817559    1.9868459    1.9874185    1.9874665    1.9874665
-:EIG00991:       1.9876436    1.9876436    1.9882297    1.9894113    1.9894113
-:EIG00996:       1.9896184    1.9896184    1.9897108    1.9898629    1.9901275
- 
-:EIG01001:       1.9901275    1.9935826    1.9938458    1.9938458    1.9939989
-:EIG01006:       1.9940095    1.9940095    2.0000616    2.0028365    2.0096787
-:EIG01011:       2.0101521    2.0101521    2.0110606    2.0115482    2.0115482
-:EIG01016:       2.0122209    2.0124532    2.0147530    2.0147530    2.0164135
-:EIG01021:       2.0164135    2.0184311    2.0190315    2.0190315    2.0262334
-:EIG01026:       2.0262334    2.0362658    2.0383906    2.0383906    2.0385343
-:EIG01031:       2.0390093    2.0390093    2.0445495    2.0445495    2.0643981
-:EIG01036:       2.0643981    2.0663293    2.0674841    2.0678699    2.0678699
-:EIG01041:       2.0718966    2.0718966    2.0731936    2.0734170    2.0734170
-:EIG01046:       2.0752789    2.0756896    2.0756896    2.0765852    2.0776620
- 
-:EIG01051:       2.0776620    2.0781611    2.0781922    2.0781922    2.0783775
-:EIG01056:       2.0789323    2.0806888    2.0816408    2.0816408    2.0826913
-:EIG01061:       2.0826913    2.0844827    2.0857849    2.0857849    2.0952177
-:EIG01066:       2.0962604    2.0962604    2.0980512    2.0983681    2.0983681
-:EIG01071:       2.1011790    2.1046890    2.1046890    2.1066689    2.1066689
-:EIG01076:       2.1082569    2.1177102    2.1177102    2.1184264    2.1184264
-:EIG01081:       2.1186505    2.1187165    2.1191147    2.1192176    2.1192176
-:EIG01086:       2.1202977    2.1215136    2.1215136    2.1330707    2.1376115
-:EIG01091:       2.1380774    2.1418328    2.1418328    2.1546076    2.1546076
-:EIG01096:       2.1589741    2.1657729    2.1657729    2.1672924    2.1680315
- 
-:EIG01101:       2.1680315    2.1689383    2.1689383    2.1693687    2.1699922
-:EIG01106:       2.1699922    2.1712707    2.1728999    2.1728999    2.1744455
-:EIG01111:       2.1763723    2.1763723    2.1803919    2.1807755    2.1810054
-:EIG01116:       2.1810514    2.1810514    2.1823050    2.1823050    2.1842116
-:EIG01121:       2.1842116    2.1844619    2.1847442    2.1848584    2.1848584
-:EIG01126:       2.1852526    2.1853478    2.1853518    2.1853518    2.1861632
-:EIG01131:       2.1861632    2.1865023    2.1865874    2.1865874    2.1876654
-:EIG01136:       2.1907827    2.1909425    2.1909484    2.1909484    2.1927236
-:EIG01141:       2.1927236    2.1931338    2.1931566    2.1931566    2.1944513
-:EIG01146:       2.1944513    2.1947182    2.1950916    2.1957949    2.1961582
- 
-:EIG01151:       2.1961582    2.2000893    2.2000893    2.2005920    2.2028686
-:EIG01156:       2.2054675    2.2054675    2.2061818    2.2061818    2.2098509
-:EIG01161:       2.2124268    2.2124268    2.2125743    2.2126328    2.2128063
-:EIG01166:       2.2135769    2.2135769    2.2144261    2.2144261    2.2153330
-:EIG01171:       2.2154124    2.2154124    2.2164762    2.2193179    2.2193179
-:EIG01176:       2.2199077    2.2199077    2.2204584    2.2221017    2.2223782
-:EIG01181:       2.2223782    2.2230039    2.2230039    2.2276658    2.2276658
-:EIG01186:       2.2367756    2.2429433    2.2429433    2.2429790    2.2438794
-:EIG01191:       2.2488066    2.2488066    2.2567825    2.2567825    2.2577385
-:EIG01196:       2.2598619    2.2598619    2.2621256    2.2648761    2.2648761
- 
-:EIG01201:       2.2662128    2.2666192    2.2676655    2.2676655    2.2704288
-:EIG01206:       2.2705218    2.2707444    2.2707444    2.2750529    2.2750529
-:EIG01211:       2.2912436    2.2912436    2.2922570    2.2922570    2.2927588
-:EIG01216:       2.2939569    2.2954358    2.3031541    2.3031541    2.3043534
-:EIG01221:       2.3070872    2.3070872    2.3205888    2.3251304    2.3251304
-:EIG01226:       2.3373948    2.3386739    2.3386739    2.3412835    2.3412835
-:EIG01231:       2.3449097    2.3478909    2.3478909    2.3481092    2.3508756
-:EIG01236:       2.3512684    2.3512684    2.3536225    2.3539474    2.3539474
-:EIG01241:       2.3557613    2.3557613    2.3637587    2.3718731    2.3760701
-:EIG01246:       2.3766439    2.3766439    2.3777410    2.3777410    2.3784218
- 
-:EIG01251:       2.3784218    2.3812669    2.3853059    2.3854129    2.3854403
-:EIG01256:       2.3854403    2.3872754    2.3872754    2.3912258    2.3942822
-:EIG01261:       2.3942822    2.3958317    2.3958317    2.3960368    2.3971884
-:EIG01266:       2.3971884    2.4018323    2.4018427    2.4019285    2.4019285
-:EIG01271:       2.4024250    2.4024250    2.4071821    2.4071821    2.4175564
-:EIG01276:       2.4177614    2.4177614    2.4178084    2.4185878    2.4185878
-:EIG01281:       2.4194728    2.4196792    2.4196792    2.4198200    2.4204844
-:EIG01286:       2.4204844    2.4210115    2.4210695    2.4210695    2.4253769
-:EIG01291:       2.4255466    2.4255466    2.4261902    2.4274828    2.4274828
-:EIG01296:       2.4303917    2.4303917    2.4337699    2.4369130    2.4375300
- 
-:EIG01301:       2.4375300    2.4397026    2.4431173    2.4431173    2.4502799
-:EIG01306:       2.4502799    2.4516314    2.4522880    2.4522880    2.4548719
-:EIG01311:       2.4566863    2.4594342    2.4594342    2.4602550    2.4602550
-:EIG01316:       2.4610113    2.4623836    2.4623836    2.4684061    2.4684275
-:EIG01321:       2.4684275    2.4696452    2.4701452    2.4721573    2.4733842
-:EIG01326:       2.4733842    2.4772639    2.4772639    2.4774112    2.4778451
-:EIG01331:       2.4779793    2.4779793    2.4780648    2.4780648    2.4780975
-:EIG01336:       2.4792548    2.4796132    2.4796132    2.4816901    2.4816901
-:EIG01341:       2.4831684    2.4831684    2.4861286    2.4945639
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-       Insulator, EF-inconsistency corrected
-:GAP  :    0.0377 Ry =     0.513 eV   (provided you have a proper k-mesh)
-         Bandranges (emin - emax) and occupancy:
-:BAN00088:  88   -0.631612   -0.570398  2.00000000
-:BAN00089:  89   -0.624431   -0.566387  2.00000000
-:BAN00090:  90   -0.615889   -0.564747  2.00000000
-:BAN00091:  91   -0.615889   -0.558687  2.00000000
-:BAN00092:  92   -0.553931   -0.540408  2.00000000
-:BAN00093:  93   -0.551209   -0.475472  2.00000000
-:BAN00094:  94   -0.543201   -0.475472  2.00000000
-:BAN00095:  95   -0.538482   -0.473380  2.00000000
-:BAN00096:  96   -0.505949   -0.466058  2.00000000
-:BAN00097:  97   -0.466058   -0.424775  2.00000000
-:BAN00098:  98   -0.378229   -0.362068  2.00000000
-:BAN00099:  99   -0.324319   -0.316163  0.00000000
-:BAN00100: 100   -0.322466   -0.316163  0.00000000
-:BAN00101: 101   -0.318804   -0.269507  0.00000000
-:BAN00102: 102   -0.270408   -0.238471  0.00000000
-:BAN00103: 103   -0.269240   -0.223651  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.3620681327
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.728344
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6267 1.0745 0.0235 0.0033 0.3521 0.4769 0.2453 0.0021 0.0054 0.0029 0.0013 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6267 -1.3733    1.0745 -0.8384    0.0235 -1.0385    0.0033 -1.0323
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.33768    -5.66626     5.32858       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     2.055552
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6583 1.3602 0.0320 0.0043 0.4805 0.4973 0.3826 0.0041 0.0105 0.0117 0.0023 0.0035
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6583 -1.5039    1.3602 -0.9406    0.0320 -0.9764    0.0043 -1.0500
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.30686    -0.16332    -2.16507     3.47194       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     2.036117
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6557 1.3436 0.0320 0.0043 0.4776 0.4936 0.3722 0.0041 0.0115 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6557 -1.5041    1.3436 -0.9423    0.0320 -1.0017    0.0043 -1.0747
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44930    -0.08423    -2.24698     3.69631       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     2.053244
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6581 1.3576 0.0328 0.0043 0.4926 0.4938 0.3710 0.0041 0.0117 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6581 -1.5089    1.3576 -0.9463    0.0328 -1.0000    0.0043 -1.0742
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -1.96786    -0.07522    -2.02605     3.99390       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     2.058580
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6581 1.3632 0.0323 0.0043 0.3772 0.4923 0.4938 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6581 -1.5086    1.3632 -0.9429    0.0323 -1.0041    0.0043 -1.0775
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             3.77266    -1.84371    -1.92894       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     2.094452
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6629 1.3931 0.0331 0.0043 0.4039 0.4895 0.4998 0.0097 0.0056 0.0031 0.0029 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6629 -1.5085    1.3931 -0.9351    0.0331 -1.0019    0.0043 -1.0764
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             2.91147    -1.18924    -1.72222       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     2.069034
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6597 1.3713 0.0330 0.0043 0.3780 0.4976 0.4959 0.0096 0.0056 0.0029 0.0029 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6597 -1.5122    1.3713 -0.9469    0.0330 -1.0037    0.0043 -1.0734
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             3.88594    -1.99120    -1.89476       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     2.056608
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6587 1.3596 0.0331 0.0044 0.3701 0.4933 0.4961 0.0097 0.0056 0.0029 0.0033 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6587 -1.5106    1.3596 -0.9481    0.0331 -0.9925    0.0044 -1.0699
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.08147    -1.96194    -2.11955       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     2.060160
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6582 1.3642 0.0328 0.0043 0.3766 0.4944 0.4933 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6582 -1.5097    1.3642 -0.9440    0.0328 -1.0033    0.0043 -1.0776
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             3.82147    -1.93871    -1.88274       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     2.060048
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6586 1.3636 0.0329 0.0043 0.3744 0.4945 0.4946 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6586 -1.5102    1.3636 -0.9458    0.0329 -1.0010    0.0043 -1.0747
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             3.92699    -1.96189    -1.96508       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     2.056596
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6585 1.3598 0.0331 0.0043 0.3707 0.4947 0.4945 0.0097 0.0056 0.0030 0.0032 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6585 -1.5106    1.3598 -0.9477    0.0331 -0.9939    0.0043 -1.0707
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.05557    -2.02833    -2.02728       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     2.067904
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6586 1.3716 0.0328 0.0043 0.4949 0.4938 0.3830 0.0041 0.0118 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6586 -1.5103    1.3716 -0.9417    0.0328 -1.0051    0.0043 -1.0792
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -1.83167    -0.03167    -1.79059     3.62227       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     2.080988
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6583 1.3849 0.0328 0.0043 0.3966 0.9884 0.0000 0.0041 0.0235 0.0054 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6583 -1.5100    1.3849 -0.9352    0.0328 -1.0045    0.0043 -1.0798
-:VZZ013: EFG INSIDE SPHERE  13 =     3.152112      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -215.499482090
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    281.918961770      0.000000000      0.000000000   -281.918961770
-
-:1S 001: 1S                 -19.945086022 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     14.342565061    -13.891082406      3.570294405      0.000000000
-
-:1S 002: 1S                 -20.005099749 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     17.240102556     16.374964336      5.392743193      0.000000000
-
-:1S 003: 1S                 -20.003977201 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM      3.436518030     -0.467289921     -3.404599286      0.000000000
-
-:1S 004: 1S                 -20.006815595 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      1.580082462      0.000000000      0.000000000      1.580082462
-
-:1S 005: 1S                 -20.006619259 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM      0.832695606      0.000000000      0.000000000     -0.832695606
-
-:1S 006: 1S                 -20.009531659 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      4.813833601      0.000000000      0.000000000     -4.813833601
-
-:1S 007: 1S                 -20.008933310 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.975539590      0.000000000      0.000000000     -6.975539590
-
-:1S 008: 1S                 -20.007688813 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      1.133268333      0.000000000      0.000000000      1.133268333
-
-:1S 009: 1S                 -20.007167123 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.120459983      0.000000000      0.000000000     -0.120459983
-
-:1S 010: 1S                 -20.007480001 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      1.018744589      0.000000000      0.000000000     -1.018744589
-
-:1S 011: 1S                 -20.007639183 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      3.482698790     -2.911227534      1.911529520      0.000000000
-
-:1S 012: 1S                 -20.007525162 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -20.007292454 Ry
-:CINT Core integral, Spin Up atom    1      1.99975786
-:CINT Core integral, Spin Up atom    2      1.99975512
-:CINT Core integral, Spin Up atom    3      1.99975518
-:CINT Core integral, Spin Up atom    4      1.99975505
-:CINT Core integral, Spin Up atom    5      1.99975506
-:CINT Core integral, Spin Up atom    6      1.99975493
-:CINT Core integral, Spin Up atom    7      1.99975496
-:CINT Core integral, Spin Up atom    8      1.99975501
-:CINT Core integral, Spin Up atom    9      1.99975504
-:CINT Core integral, Spin Up atom   10      1.99975502
-:CINT Core integral, Spin Up atom   11      1.99975501
-:CINT Core integral, Spin Up atom   12      1.99975502
-:CINT Core integral, Spin Up atom   13      1.99975503
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.541068        0.000000      122.678158      127.219225
-:RTO002:   2        4.734009        0.000000      122.639850      127.373859
-:RTO003:   3        4.712274        0.000000      122.640698      127.352972
-:RTO004:   4        4.729429        0.000000      122.638857      127.368287
-:RTO005:   5        4.728635        0.000000      122.638986      127.367621
-:RTO006:   6        4.767531        0.000000      122.637071      127.404602
-:RTO007:   7        4.741966        0.000000      122.637489      127.379456
-:RTO008:   8        4.733348        0.000000      122.638300      127.371647
-:RTO009:   9        4.730284        0.000000      122.638634      127.368917
-:RTO010:  10        4.732679        0.000000      122.638429      127.371108
-:RTO011:  11        4.732131        0.000000      122.638327      127.370458
-:RTO012:  12        4.732416        0.000000      122.638402      127.370818
-:RTO013:  13        4.730867        0.000000      122.638549      127.369416
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   96.0906408
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.7281012
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0553084
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        4.0358702
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0529998
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0583346
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0942064
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0687891
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0563639
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0599149
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0598035
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0563510
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0676597
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0807425
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98801
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=  103.1590764
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8091027
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.8988360
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.8971465
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9011898
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9009167
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9050729
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9041805
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9024177
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9016933
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9021337
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9023599
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9021952
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9018740
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.04079
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.2464841
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.2884362
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.2767343
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.2852419
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.2898887
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.3137144
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.2946120
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.2865120
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.2904041
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.2896758
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.2866932
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.2962513
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.3078393
-
-:DIS  :  CHARGE DISTANCE       ( 0.3137144 for atom    6 spin 1)      0.2873832
-:BIG check (qbig,qrms,qtot)    0.105D+00   0.203D+00   0.287D+00
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
-:PLANE:  INTERSTITIAL TOTAL      5.58474 DISTAN  3.170E+01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.34365 DISTAN  4.971E+00 % 
- Step History
- 1  3.5000E-02  1.0000E+00  1.0000E+00  1.0000E+00
-:MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.035
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=  102.8727408
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8062677
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9043125
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9020018
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9065032
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9064263
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9116925
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9099418
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9078058
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9072311
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9076522
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9077496
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9079865
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9081344
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.32386336
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM        489.798          0.000          0.000        489.798 partial forces
-:FOR002:   2.ATOM         24.831         24.058         -6.148          0.000 partial forces
-:FOR003:   3.ATOM         29.985        -28.479         -9.382          0.000 partial forces
-:FOR004:   4.ATOM          5.980          0.815          5.924          0.000 partial forces
-:FOR005:   5.ATOM          2.750          0.000          0.000         -2.750 partial forces
-:FOR006:   6.ATOM          1.379          0.000          0.000          1.379 partial forces
-:FOR007:   7.ATOM          8.374          0.000          0.000          8.374 partial forces
-:FOR008:   8.ATOM         12.136          0.000          0.000         12.136 partial forces
-:FOR009:   9.ATOM          1.970          0.000          0.000         -1.970 partial forces
-:FOR010:  10.ATOM          0.210          0.000          0.000          0.210 partial forces
-:FOR011:  11.ATOM          1.774          0.000          0.000          1.774 partial forces
-:FOR012:  12.ATOM          6.057          5.062         -3.327          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       244.899       -424.178          0.000 partial forces
-:FCA002:   2.ATOM                        24.058         -6.148          0.000 partial forces
-:FCA003:   3.ATOM                       -28.479         -9.382          0.000 partial forces
-:FCA004:   4.ATOM                         0.815          5.924          0.000 partial forces
-:FCA005:   5.ATOM                        -1.375         -2.382          0.000 partial forces
-:FCA006:   6.ATOM                         0.690          1.195          0.000 partial forces
-:FCA007:   7.ATOM                         8.374          0.000          0.000 partial forces
-:FCA008:   8.ATOM                         6.068         10.510          0.000 partial forces
-:FCA009:   9.ATOM                        -1.970          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.105          0.182          0.000 partial forces
-:FCA011:  11.ATOM                         1.774          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         5.062         -3.327          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               282.785151786  -282.785151786     0.000000000 partial forces
-:FGL002:   2.ATOM                27.779868199     7.741986669     0.000000000 partial forces
-:FGL003:   3.ATOM               -32.885199118   -25.824707733     0.000000000 partial forces
-:FGL004:   4.ATOM                 0.941275057     6.395121822     0.000000000 partial forces
-:FGL005:   5.ATOM                -1.587860747    -3.175721494     0.000000000 partial forces
-:FGL006:   6.ATOM                 0.796435460     1.592870919     0.000000000 partial forces
-:FGL007:   7.ATOM                 9.668979851     4.834489926     0.000000000 partial forces
-:FGL008:   8.ATOM                 7.006497186    14.012994373     0.000000000 partial forces
-:FGL009:   9.ATOM                -2.275238354    -1.137619177     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.121218991     0.242437982     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.047869683     1.023934841     0.000000000 partial forces
-:FGL012:  12.ATOM                 5.844862869    -0.404328224     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE002:  2. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.13171E+01
-:EFG001:                        EFG         =     1.16464   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.04997    -0.28145
-                               V22  TOT/SRF=    -1.13579    -1.67314
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.10694    0.00000    0.00000       -1.10694    0.00000    0.00000
-              0.00000    1.16464    0.00000        0.00000    1.16464    0.00000
-              0.00000    0.00000   -0.05770        0.00000    0.00000   -0.05770
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.90091
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.14144E+01
-:EFG002:                        EFG         =    -1.44660   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.25280    -1.83200
-                               V22  TOT/SRF=    -0.08574    -0.13404
-                               V22M TOT/SRF=    -0.02090    -0.01752
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.63756   -0.02090    0.00000        0.63505    0.00000    0.00000
-             -0.02090    0.80904    0.00000        0.00000    0.81155    0.00000
-              0.00000    0.00000   -1.44660        0.00000    0.00000   -1.44660
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.1201  0.0000
-                                      0.1201  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =         6.8
-
-:ETA002:                         ASYMM. ETA =     0.12201
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.14087E+01
-:EFG003:                        EFG         =    -1.41865   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22859    -1.81030
-                               V22  TOT/SRF=    -0.04104    -0.07268
-                               V22M TOT/SRF=     0.01548     0.02486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.66828    0.01548    0.00000        0.66546    0.00000    0.00000
-              0.01548    0.75037    0.00000        0.00000    0.75319    0.00000
-              0.00000    0.00000   -1.41865        0.00000    0.00000   -1.41865
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.1823  0.0000
-                                     -0.1823  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =        10.3
-
-:ETA003:                         ASYMM. ETA =     0.06184
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.14118E+01
-:EFG004:                        EFG         =    -1.43140   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.23963    -1.83661
-                               V22  TOT/SRF=    -0.00980    -0.01455
-                               V22M TOT/SRF=     0.01200     0.01982
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.70590    0.01200    0.00000        0.70020    0.00000    0.00000
-              0.01200    0.72550    0.00000        0.00000    0.73119    0.00000
-              0.00000    0.00000   -1.43140        0.00000    0.00000   -1.43140
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.4746  0.0000
-                                     -0.4746  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        25.4
-
-:ETA004:                         ASYMM. ETA =     0.02165
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.14109E+01
-:EFG005:                        EFG         =    -1.43759   *10**21  V / m**2
-                               V20  TOT/SRF=     0.62895     0.92807
-                               V22  TOT/SRF=    -1.07447    -1.58316
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.43759    0.00000    0.00000       -1.43759    0.00000    0.00000
-              0.00000    0.71134    0.00000        0.00000    0.71134    0.00000
-              0.00000    0.00000    0.72625        0.00000    0.00000    0.72625
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.01037
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.14184E+01
-:EFG006:                        EFG         =    -1.49782   *10**21  V / m**2
-                               V20  TOT/SRF=     0.67045     0.97452
-                               V22  TOT/SRF=    -1.11073    -1.59645
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.49782    0.00000    0.00000       -1.49782    0.00000    0.00000
-              0.00000    0.72365    0.00000        0.00000    0.72365    0.00000
-              0.00000    0.00000    0.77417        0.00000    0.00000    0.77417
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.03373
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.14164E+01
-:EFG007:                        EFG         =    -1.45427   *10**21  V / m**2
-                               V20  TOT/SRF=     0.61631     0.90933
-                               V22  TOT/SRF=    -1.09844    -1.62085
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.45427    0.00000    0.00000       -1.45427    0.00000    0.00000
-              0.00000    0.74261    0.00000        0.00000    0.74261    0.00000
-              0.00000    0.00000    0.71166        0.00000    0.00000    0.71166
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.02129
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.14128E+01
-:EFG008:                        EFG         =    -1.43496   *10**21  V / m**2
-                               V20  TOT/SRF=     0.64029     0.95046
-                               V22  TOT/SRF=    -1.06529    -1.58081
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.43496    0.00000    0.00000       -1.43496    0.00000    0.00000
-              0.00000    0.69561    0.00000        0.00000    0.69561    0.00000
-              0.00000    0.00000    0.73935        0.00000    0.00000    0.73935
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03048
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.14119E+01
-:EFG009:                        EFG         =    -1.44020   *10**21  V / m**2
-                               V20  TOT/SRF=     0.62105     0.91547
-                               V22  TOT/SRF=    -1.08164    -1.59613
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.44020    0.00000    0.00000       -1.44020    0.00000    0.00000
-              0.00000    0.72307    0.00000        0.00000    0.72307    0.00000
-              0.00000    0.00000    0.71713        0.00000    0.00000    0.71713
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.00413
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.14123E+01
-:EFG010:                        EFG         =    -1.43916   *10**21  V / m**2
-                               V20  TOT/SRF=     0.62393     0.92265
-                               V22  TOT/SRF=    -1.07893    -1.59535
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.43916    0.00000    0.00000       -1.43916    0.00000    0.00000
-              0.00000    0.71870    0.00000        0.00000    0.71870    0.00000
-              0.00000    0.00000    0.72045        0.00000    0.00000    0.72045
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00122
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.14114E+01
-:EFG011:                        EFG         =    -1.43512   *10**21  V / m**2
-                               V20  TOT/SRF=     0.62017     0.92031
-                               V22  TOT/SRF=    -1.07707    -1.59737
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.43512    0.00000    0.00000       -1.43512    0.00000    0.00000
-              0.00000    0.71901    0.00000        0.00000    0.71901    0.00000
-              0.00000    0.00000    0.71612        0.00000    0.00000    0.71612
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.00202
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.14119E+01
-:EFG012:                        EFG         =    -1.45075   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.25639    -1.84431
-                               V22  TOT/SRF=     0.00632     0.00928
-                               V22M TOT/SRF=     0.00824     0.01237
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.73170    0.00824    0.00000        0.73577    0.00000    0.00000
-              0.00824    0.71906    0.00000        0.00000    0.71499    0.00000
-              0.00000    0.00000   -1.45075        0.00000    0.00000   -1.45075
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.4934  0.0000
-                                      0.4934  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        26.3
-
-:ETA012:                         ASYMM. ETA =     0.01432
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.14098E+01
-:EFG013:                        EFG         =    -1.46603   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.26962    -1.84345
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.73301    0.00000    0.00000        0.73301    0.00000    0.00000
-              0.00000    0.73301    0.00000        0.00000    0.73301    0.00000
-              0.00000    0.00000   -1.46603        0.00000    0.00000   -1.46603
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    698.239447720      0.000000000      0.000000000    698.239447720
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     52.948866520     47.330843820    -23.735494288      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     39.725329807    -36.315177728    -16.103095816      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM      6.484140616      3.019295726      5.738286578      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      4.319035045      0.000000000      0.000000000     -4.319035045
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     15.550957176      0.000000000      0.000000000     15.550957176
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM     17.422869142      0.000000000      0.000000000     17.422869142
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     19.955990578      0.000000000      0.000000000     19.955990578
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM      0.951322434      0.000000000      0.000000000     -0.951322434
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.259959064      0.000000000      0.000000000      1.259959064
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      4.675573738      0.000000000      0.000000000      4.675573738
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      9.910193237      9.515752251     -2.768102075      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3574482E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3574482E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5155058E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5155058E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6360600E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6360600E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7104449E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7104449E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4945365E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4945365E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4688587E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4688587E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.6872741E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.6872741E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.4914531E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.4914531E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.6845982E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.6845982E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.5386562E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.5386562E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.6790749E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.6790749E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5686615E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5686615E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.5176423E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.5176423E-03
-:DEN  : DENSITY INTEGRAL  =         -1543.12632544   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -3.06382   0.15131
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -4.27164  -3.06382  -1.20782 v5,v5c,v5x   0.10911   0.15131  -0.04220
-:VZERY:v0,v0c,v0x  -0.18225   0.00000  -0.18225 v5,v5c,v5x  -0.18225   0.00000  -0.18225
-:VZERX:v0,v0c,v0x  -0.28766  -0.09072  -0.19694 v5,v5c,v5x  -0.12735   0.04786  -0.17522
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.3730
-             APW+lo
-:E1_0001: E( 1)=   -0.8380
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.5040
-             APW+lo
-:E1_0002: E( 1)=   -0.9410
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.5040
-             APW+lo
-:E1_0003: E( 1)=   -0.9420
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.5090
-             APW+lo
-:E1_0004: E( 1)=   -0.9460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.5090
-             APW+lo
-:E1_0005: E( 1)=   -0.9430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.5080
-             APW+lo
-:E1_0006: E( 1)=   -0.9350
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.5120
-             APW+lo
-:E1_0007: E( 1)=   -0.9470
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.5110
-             APW+lo
-:E1_0008: E( 1)=   -0.9480
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.5100
-             APW+lo
-:E1_0009: E( 1)=   -0.9440
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.5100
-             APW+lo
-:E1_0010: E( 1)=   -0.9460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.5110
-             APW+lo
-:E1_0011: E( 1)=   -0.9480
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.5100
-             APW+lo
-:E1_0012: E( 1)=   -0.9420
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.5621
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.5100
-             APW+lo
-:E1_0013: E( 1)=   -0.9350
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.8754940   -1.8121561   -1.8117755   -1.8117755   -1.8088585
-:EIG00006:      -1.8088585   -1.7708181   -1.6783735   -1.6783735   -1.6743020
-:EIG00011:      -1.6695233   -1.6695233   -1.6476670   -1.6140754   -1.6095611
-:EIG00016:      -1.6095611   -1.6015072   -1.6015072   -1.5393138   -1.4556775
-:EIG00021:      -1.4556775   -1.4540709   -1.4484274   -1.4484274   -1.4097443
-:EIG00026:      -1.3779325   -1.3778625   -1.3778625   -1.3575474   -1.3575474
-:EIG00031:      -1.3150533   -1.2843173   -1.2815159   -1.2815159   -1.2557645
-:EIG00036:      -1.2557645   -1.1722844   -1.1112548   -1.1112548   -1.1111530
-:EIG00041:      -1.1056940   -1.1056940   -1.0985762   -1.0911423   -1.0911423
-:EIG00046:      -1.0909590   -1.0544670   -1.0544670   -1.0004990   -0.9897462
- 
-:EIG00051:      -0.9843713   -0.9843713   -0.9612947   -0.9612947   -0.9378690
-:EIG00056:      -0.9138060   -0.9084746   -0.9075700   -0.9075700   -0.9060323
-:EIG00061:      -0.9047029   -0.9047029   -0.8990420   -0.8990030   -0.8990030
-:EIG00066:      -0.8355860   -0.8354347   -0.8354347   -0.8337663   -0.8337663
-:EIG00071:      -0.8216673   -0.8216673   -0.7962078   -0.7840577   -0.7795684
-:EIG00076:      -0.7795684   -0.7758746   -0.6829883   -0.6829883   -0.6790587
-:EIG00081:      -0.6786564   -0.6786564   -0.6758254   -0.6758254   -0.6538131
-:EIG00086:      -0.6389768   -0.6176234   -0.6153586   -0.6153586   -0.6091252
-:EIG00091:      -0.6091252   -0.5482600   -0.4709474   -0.4709474   -0.4703784
-:EIG00096:      -0.4643973   -0.4643973   -0.3740060   -0.3218215   -0.3218215
- 
-:EIG00101:      -0.2630900   -0.2620536   -0.2620536   -0.2472661   -0.2472661
-:EIG00106:      -0.1927519   -0.1204105   -0.1204105   -0.1173302   -0.1025947
-:EIG00111:      -0.1025947   -0.0531330    0.0018847    0.0052851    0.0052851
-:EIG00116:       0.0214571    0.0214571    0.0312636    0.1106293    0.1214223
-:EIG00121:       0.1214223    0.1216374    0.1224367    0.1224367    0.1341967
-:EIG00126:       0.1380204    0.1398993    0.1398993    0.1399280    0.1503971
-:EIG00131:       0.1503971    0.1624979    0.1671068    0.1957384    0.1957384
-:EIG00136:       0.2012847    0.2018936    0.2018936    0.2026205    0.2054750
-:EIG00141:       0.2054750    0.2056674    0.2056674    0.2060039    0.2145897
-:EIG00146:       0.2316665    0.2331290    0.2346838    0.2346838    0.2348983
- 
-:EIG00151:       0.2348983    0.2350699    0.2414148    0.2515319    0.2515319
-:EIG00156:       0.2773173    0.2773173    0.2786406    0.2852950    0.2852950
-:EIG00161:       0.2984493    0.2998384    0.2998384    0.3006367    0.3006367
-:EIG00166:       0.3017786    0.3064888    0.3064888    0.3065737    0.3099093
-:EIG00171:       0.3099093    0.3168000    0.3283773    0.3283773    0.3285313
-:EIG00176:       0.3286318    0.3286318    0.3345074    0.3553940    0.3901754
-:EIG00181:       0.3903602    0.3904611    0.3904611    0.3912399    0.3912399
-:EIG00186:       0.3934232    0.3953617    0.3953617    0.3957619    0.3982747
-:EIG00191:       0.3982747    0.3992376    0.4003337    0.4003337    0.4014661
-:EIG00196:       0.4018772    0.4018772    0.4023573    0.4146327    0.4252076
- 
-:EIG00201:       0.4252076    0.4265117    0.4270513    0.4270513    0.4294396
-:EIG00206:       0.4298074    0.4298074    0.4328591    0.4332836    0.4332836
-:EIG00211:       0.4418886    0.4499628    0.4499628    0.4501567    0.4501567
-:EIG00216:       0.4504941    0.4614047    0.4637100    0.4755143    0.4755143
-:EIG00221:       0.4758243    0.4796661    0.4796661    0.4856975    0.4857480
-:EIG00226:       0.4857480    0.4860520    0.4860520    0.4864993    0.4878954
-:EIG00231:       0.4882767    0.4882767    0.4894589    0.4894589    0.4906296
-:EIG00236:       0.4906296    0.4911585    0.4911585    0.4911887    0.4914026
-:EIG00241:       0.4918930    0.4924631    0.4941325    0.4941325    0.4965664
-:EIG00246:       0.5207045    0.5207045    0.5208270    0.5216980    0.5216980
- 
-:EIG00251:       0.5235563    0.5262068    0.5262068    0.5263106    0.5263492
-:EIG00256:       0.5263492    0.5274655    0.5379624    0.5458783    0.5493048
-:EIG00261:       0.5493048    0.5631839    0.5643998    0.5643998    0.5677696
-:EIG00266:       0.5807572    0.5834021    0.5834021    0.5838434    0.5843237
-:EIG00271:       0.5843237    0.5923476    0.5923476    0.6159319    0.6160407
-:EIG00276:       0.6160407    0.6162248    0.6162248    0.6172399    0.6203806
-:EIG00281:       0.6241124    0.6241330    0.6245747    0.6245747    0.6268014
-:EIG00286:       0.6268014    0.6295670    0.6295670    0.6321254    0.6367955
-:EIG00291:       0.6367955    0.6414403    0.6473536    0.6478507    0.6478507
-:EIG00296:       0.6552975    0.6552975    0.6554931    0.6557454    0.6596565
- 
-:EIG00301:       0.6596565    0.6600987    0.6600987    0.6601645    0.6648848
-:EIG00306:       0.6648848    0.6649802    0.6811588    0.6811588    0.6814215
-:EIG00311:       0.6815457    0.6815457    0.6887463    0.7091944    0.7107483
-:EIG00316:       0.7107483    0.7187351    0.7187473    0.7187473    0.7196629
-:EIG00321:       0.7196629    0.7223882    0.7223882    0.7231675    0.7243505
-:EIG00326:       0.7243505    0.7269114    0.7675004    0.7713269    0.7741578
-:EIG00331:       0.7741578    0.7758098    0.7758098    0.7767035    0.7815182
-:EIG00336:       0.7816396    0.7816396    0.7817833    0.7824768    0.7824768
-:EIG00341:       0.7831158    0.7831158    0.7842578    0.7900747    0.7908977
-:EIG00346:       0.7908977    0.7928031    0.7928031    0.7929686    0.8092987
- 
-:EIG00351:       0.8092987    0.8120799    0.8134071    0.8134071    0.8137966
-:EIG00356:       0.8157918    0.8157918    0.8159995    0.8162967    0.8162967
-:EIG00361:       0.8163453    0.8243696    0.8243696    0.8251586    0.8251586
-:EIG00366:       0.8251696    0.8252960    0.8271497    0.8271497    0.8302311
-:EIG00371:       0.8444756    0.8462764    0.8649672    0.8649672    0.8679721
-:EIG00376:       0.8693000    0.8693000    0.8699448    0.8757266    0.8757266
-:EIG00381:       0.8780391    0.8780391    0.8781662    0.8781662    0.8782052
-:EIG00386:       0.8784389    0.8786959    0.8786959    0.8914695    0.8926852
-:EIG00391:       0.8929535    0.8929535    0.8972038    0.8972038    0.9056100
-:EIG00396:       0.9056100    0.9057210    0.9083973    0.9083973    0.9098383
- 
-:EIG00401:       0.9134308    0.9135568    0.9138653    0.9139228    0.9139228
-:EIG00406:       0.9150980    0.9150980    0.9176040    0.9187914    0.9224505
-:EIG00411:       0.9232818    0.9232818    0.9250114    0.9254942    0.9254942
-:EIG00416:       0.9258003    0.9258003    0.9263800    0.9339691    0.9339691
-:EIG00421:       0.9522406    0.9522406    0.9530419    0.9541103    0.9541103
-:EIG00426:       0.9548959    0.9613289    0.9613289    0.9615947    0.9618248
-:EIG00431:       0.9618248    0.9619333    0.9732096    0.9732096    0.9781291
-:EIG00436:       0.9908338    0.9946001    0.9946001    0.9960308    0.9960308
-:EIG00441:       0.9965092    0.9985943    1.0034658    1.0034658    1.0065900
-:EIG00446:       1.0066459    1.0066459    1.0078582    1.0078582    1.0084197
- 
-:EIG00451:       1.0084197    1.0085081    1.0087308    1.0091063    1.0091063
-:EIG00456:       1.0161609    1.0198287    1.0274800    1.0277983    1.0277983
-:EIG00461:       1.0278256    1.0279232    1.0279232    1.0283161    1.0283161
-:EIG00466:       1.0289204    1.0289204    1.0298617    1.0390917    1.0401502
-:EIG00471:       1.0449217    1.0449217    1.0454183    1.0462567    1.0462567
-:EIG00476:       1.0464928    1.0464928    1.0472134    1.0514332    1.0514332
-:EIG00481:       1.0543410    1.0581266    1.0581266    1.0630757    1.0671901
-:EIG00486:       1.0675078    1.0675078    1.0691757    1.0691757    1.0901773
-:EIG00491:       1.0901773    1.0940660    1.0940660    1.0956123    1.0979451
-:EIG00496:       1.1010451    1.1180325    1.1242150    1.1242150    1.1246377
- 
-:EIG00501:       1.1277635    1.1277635    1.1368700    1.1368700    1.1382136
-:EIG00506:       1.1517251    1.1517251    1.1521613    1.1522788    1.1527956
-:EIG00511:       1.1527956    1.1532128    1.1532128    1.1633900    1.1667214
-:EIG00516:       1.1673374    1.1673374    1.1730085    1.1763597    1.1777254
-:EIG00521:       1.1777254    1.1847788    1.1847788    1.1869156    1.1876529
-:EIG00526:       1.1876529    1.1920427    1.2139981    1.2139981    1.2158114
-:EIG00531:       1.2169686    1.2169686    1.2186870    1.2186870    1.2190735
-:EIG00536:       1.2210458    1.2218228    1.2225432    1.2225432    1.2226817
-:EIG00541:       1.2231066    1.2231066    1.2252590    1.2252590    1.2312348
-:EIG00546:       1.2315834    1.2351653    1.2351653    1.2376395    1.2376395
- 
-:EIG00551:       1.2376466    1.2381602    1.2381602    1.2395428    1.2412266
-:EIG00556:       1.2413981    1.2413981    1.2426330    1.2426330    1.2635594
-:EIG00561:       1.2668934    1.2687930    1.2687930    1.2742607    1.2742607
-:EIG00566:       1.2752566    1.2830606    1.2848533    1.2848533    1.2858514
-:EIG00571:       1.2888983    1.2927499    1.2927499    1.2991463    1.3015016
-:EIG00576:       1.3015016    1.3031944    1.3045153    1.3056677    1.3056677
-:EIG00581:       1.3065459    1.3065899    1.3066358    1.3066358    1.3069200
-:EIG00586:       1.3070028    1.3070028    1.3071202    1.3071202    1.3079767
-:EIG00591:       1.3079767    1.3118456    1.3119290    1.3148400    1.3152969
-:EIG00596:       1.3152969    1.3155571    1.3156131    1.3156131    1.3157754
- 
-:EIG00601:       1.3171567    1.3171567    1.3191604    1.3191604    1.3200931
-:EIG00606:       1.3200931    1.3204577    1.3225415    1.3233798    1.3250501
-:EIG00611:       1.3250501    1.3336537    1.3336537    1.3375416    1.3375416
-:EIG00616:       1.3381768    1.3412035    1.3412035    1.3417380    1.3417380
-:EIG00621:       1.3505204    1.3505204    1.3505614    1.3545034    1.3545034
-:EIG00626:       1.3561286    1.3594448    1.3646235    1.3727130    1.3735788
-:EIG00631:       1.3735788    1.3742722    1.3742722    1.3774976    1.3798479
-:EIG00636:       1.3798479    1.3800434    1.3804128    1.3804128    1.3813013
-:EIG00641:       1.3817076    1.3817076    1.3865587    1.3865587    1.3900927
-:EIG00646:       1.3965170    1.3983839    1.3987837    1.3987837    1.4003591
- 
-:EIG00651:       1.4003591    1.4022224    1.4022224    1.4024230    1.4025431
-:EIG00656:       1.4025938    1.4025938    1.4059255    1.4059782    1.4059782
-:EIG00661:       1.4061689    1.4061689    1.4064908    1.4080765    1.4082273
-:EIG00666:       1.4082273    1.4091516    1.4091516    1.4097379    1.4101250
-:EIG00671:       1.4151418    1.4151418    1.4245009    1.4378231    1.4456831
-:EIG00676:       1.4456831    1.4495589    1.4495589    1.4497721    1.4502968
-:EIG00681:       1.4502968    1.4537052    1.4537052    1.4541582    1.4563842
-:EIG00686:       1.4587718    1.4587718    1.4589654    1.4592716    1.4592716
-:EIG00691:       1.4686624    1.4689331    1.4689331    1.4731958    1.4746033
-:EIG00696:       1.4746033    1.4761260    1.4761260    1.4770216    1.4771268
- 
-:EIG00701:       1.4775888    1.4775888    1.4839332    1.4863832    1.4863832
-:EIG00706:       1.4904918    1.4934649    1.4943052    1.4948729    1.4948729
-:EIG00711:       1.4953512    1.4953512    1.4957898    1.4957898    1.4979320
-:EIG00716:       1.4981901    1.4988214    1.4989254    1.4989254    1.5018101
-:EIG00721:       1.5018101    1.5020589    1.5032090    1.5032090    1.5041103
-:EIG00726:       1.5095578    1.5095886    1.5095886    1.5102826    1.5102826
-:EIG00731:       1.5117938    1.5117938    1.5127623    1.5129424    1.5133588
-:EIG00736:       1.5133588    1.5176360    1.5176360    1.5183554    1.5200967
-:EIG00741:       1.5200967    1.5251628    1.5285660    1.5355950    1.5355950
-:EIG00746:       1.5386887    1.5610253    1.5622285    1.5625012    1.5625012
- 
-:EIG00751:       1.5636506    1.5636506    1.5650843    1.5732412    1.5732412
-:EIG00756:       1.5804770    1.5804770    1.5817512    1.5819583    1.5819583
-:EIG00761:       1.5826613    1.5845424    1.5845424    1.5893558    1.5901100
-:EIG00766:       1.5901100    1.5901848    1.5947175    1.5947175    1.5962622
-:EIG00771:       1.5993087    1.6030693    1.6030693    1.6053478    1.6053478
-:EIG00776:       1.6059859    1.6062744    1.6070773    1.6070773    1.6077023
-:EIG00781:       1.6077023    1.6125680    1.6182864    1.6182864    1.6250627
-:EIG00786:       1.6257841    1.6257841    1.6272072    1.6280403    1.6293683
-:EIG00791:       1.6293683    1.6314556    1.6314556    1.6345699    1.6377390
-:EIG00796:       1.6377390    1.6379309    1.6439503    1.6439503    1.6458860
- 
-:EIG00801:       1.6472720    1.6472720    1.6479455    1.6479455    1.6480684
-:EIG00806:       1.6538576    1.6612771    1.6616358    1.6619356    1.6619356
-:EIG00811:       1.6626111    1.6626111    1.6634619    1.6644117    1.6644117
-:EIG00816:       1.6649909    1.6649909    1.6690647    1.6842852    1.6878341
-:EIG00821:       1.6986335    1.6986335    1.6991751    1.6991751    1.6994145
-:EIG00826:       1.7019933    1.7019933    1.7035204    1.7128195    1.7128195
-:EIG00831:       1.7130127    1.7136459    1.7136459    1.7146960    1.7215226
-:EIG00836:       1.7223640    1.7223640    1.7233056    1.7233056    1.7241700
-:EIG00841:       1.7264256    1.7266554    1.7268752    1.7268752    1.7283117
-:EIG00846:       1.7283117    1.7304771    1.7304771    1.7392911    1.7526425
- 
-:EIG00851:       1.7557539    1.7557539    1.7561669    1.7578317    1.7578317
-:EIG00856:       1.7585136    1.7594954    1.7594954    1.7610261    1.7619853
-:EIG00861:       1.7619853    1.7628596    1.7628596    1.7630413    1.7632589
-:EIG00866:       1.7632589    1.7743936    1.7831395    1.7831395    1.7904693
-:EIG00871:       1.7912330    1.7912330    1.7917880    1.7917880    1.7934216
-:EIG00876:       1.7937146    1.7937146    1.7939271    1.7945727    1.7960829
-:EIG00881:       1.7964862    1.7964862    1.7972533    1.7972533    1.7976005
-:EIG00886:       1.7976005    1.7997103    1.8020152    1.8032134    1.8032134
-:EIG00891:       1.8044282    1.8076543    1.8148017    1.8148017    1.8264932
-:EIG00896:       1.8264932    1.8302145    1.8304695    1.8307675    1.8307675
- 
-:EIG00901:       1.8310294    1.8310294    1.8311649    1.8311649    1.8348308
-:EIG00906:       1.8391321    1.8391686    1.8391686    1.8402879    1.8402879
-:EIG00911:       1.8505002    1.8519870    1.8536287    1.8536287    1.8551745
-:EIG00916:       1.8610450    1.8610450    1.8865124    1.8865124    1.8877426
-:EIG00921:       1.8895365    1.8895365    1.8906887    1.8958887    1.9011744
-:EIG00926:       1.9011744    1.9014175    1.9027031    1.9027031    1.9034176
-:EIG00931:       1.9044091    1.9044091    1.9062709    1.9073394    1.9076688
-:EIG00936:       1.9076688    1.9094420    1.9101609    1.9101609    1.9123685
-:EIG00941:       1.9123685    1.9140202    1.9184127    1.9255565    1.9255565
-:EIG00946:       1.9263101    1.9263101    1.9273320    1.9322667    1.9386904
- 
-:EIG00951:       1.9386904    1.9389479    1.9399473    1.9399473    1.9453441
-:EIG00956:       1.9453441    1.9462971    1.9467898    1.9467898    1.9519084
-:EIG00961:       1.9545853    1.9572819    1.9572819    1.9578515    1.9584729
-:EIG00966:       1.9584729    1.9627702    1.9627702    1.9630671    1.9648754
-:EIG00971:       1.9674197    1.9683119    1.9683119    1.9694915    1.9694915
-:EIG00976:       1.9703311    1.9703311    1.9727378    1.9756698    1.9803294
-:EIG00981:       1.9803294    1.9803844    1.9804809    1.9804809    1.9805883
-:EIG00986:       1.9805883    1.9858877    1.9859386    1.9859386    1.9861232
-:EIG00991:       1.9861649    1.9861690    1.9861690    1.9862760    1.9865111
-:EIG00996:       1.9865111    1.9866432    1.9873552    1.9873552    1.9875597
- 
-:EIG01001:       1.9875597    1.9898835    1.9898835    1.9902442    1.9902442
-:EIG01006:       1.9902587    1.9903450    1.9992799    2.0017271    2.0113620
-:EIG01011:       2.0113620    2.0122079    2.0122702    2.0123437    2.0123686
-:EIG01016:       2.0123686    2.0134837    2.0145328    2.0145328    2.0178208
-:EIG01021:       2.0178208    2.0198820    2.0207337    2.0207337    2.0271017
-:EIG01026:       2.0271017    2.0339049    2.0356700    2.0356700    2.0358931
-:EIG01031:       2.0362687    2.0362687    2.0477167    2.0477167    2.0627801
-:EIG01036:       2.0627801    2.0644122    2.0652000    2.0657557    2.0657557
-:EIG01041:       2.0698592    2.0698592    2.0715234    2.0715252    2.0715252
-:EIG01046:       2.0753800    2.0758761    2.0758761    2.0761006    2.0761108
- 
-:EIG01051:       2.0761108    2.0761333    2.0762360    2.0762360    2.0766708
-:EIG01056:       2.0767479    2.0784298    2.0794149    2.0794149    2.0805393
-:EIG01061:       2.0805393    2.0823340    2.0856831    2.0856831    2.0942904
-:EIG01066:       2.0942904    2.0948704    2.0962530    2.0966371    2.0966371
-:EIG01071:       2.1000432    2.1053514    2.1053514    2.1069656    2.1069656
-:EIG01076:       2.1082104    2.1171134    2.1171134    2.1171161    2.1179023
-:EIG01081:       2.1179449    2.1179449    2.1181161    2.1185657    2.1185657
-:EIG01086:       2.1190487    2.1191254    2.1191254    2.1315493    2.1401860
-:EIG01091:       2.1410150    2.1448102    2.1448102    2.1571410    2.1571410
-:EIG01096:       2.1579232    2.1646098    2.1646098    2.1658892    2.1664885
- 
-:EIG01101:       2.1664885    2.1681727    2.1681727    2.1685105    2.1685771
-:EIG01106:       2.1685771    2.1703902    2.1716570    2.1716570    2.1730460
-:EIG01111:       2.1749870    2.1749870    2.1781273    2.1790431    2.1792648
-:EIG01116:       2.1794722    2.1794722    2.1808417    2.1808417    2.1809564
-:EIG01121:       2.1809564    2.1810993    2.1814298    2.1814298    2.1816077
-:EIG01126:       2.1817060    2.1817060    2.1817803    2.1825364    2.1825364
-:EIG01131:       2.1841585    2.1860496    2.1864954    2.1864954    2.1872348
-:EIG01136:       2.1873303    2.1904284    2.1904284    2.1905544    2.1906401
-:EIG01141:       2.1906401    2.1907151    2.1907151    2.1907596    2.1920035
-:EIG01146:       2.1920035    2.1926258    2.1929711    2.1949330    2.1954319
- 
-:EIG01151:       2.1954319    2.1975113    2.1975113    2.1991590    2.2002784
-:EIG01156:       2.2036323    2.2036323    2.2061644    2.2061644    2.2097035
-:EIG01161:       2.2101691    2.2104096    2.2104096    2.2106845    2.2106845
-:EIG01166:       2.2107822    2.2119006    2.2119006    2.2119042    2.2123138
-:EIG01171:       2.2143216    2.2144652    2.2144652    2.2174195    2.2174195
-:EIG01176:       2.2187230    2.2187230    2.2189356    2.2211230    2.2211230
-:EIG01181:       2.2211811    2.2215110    2.2215110    2.2252768    2.2252768
-:EIG01186:       2.2342528    2.2403786    2.2404778    2.2404778    2.2407586
-:EIG01191:       2.2458719    2.2458719    2.2552656    2.2552656    2.2563485
-:EIG01196:       2.2581250    2.2581250    2.2602599    2.2628689    2.2628689
- 
-:EIG01201:       2.2639281    2.2642070    2.2652705    2.2652705    2.2682122
-:EIG01206:       2.2684020    2.2686154    2.2686154    2.2727837    2.2727837
-:EIG01211:       2.2882422    2.2882422    2.2892314    2.2892314    2.2893124
-:EIG01216:       2.2919213    2.2922797    2.3020372    2.3020372    2.3030761
-:EIG01221:       2.3059355    2.3059355    2.3196810    2.3274501    2.3274501
-:EIG01226:       2.3360941    2.3375938    2.3375938    2.3400030    2.3400030
-:EIG01231:       2.3436294    2.3457724    2.3458189    2.3458189    2.3493371
-:EIG01236:       2.3503525    2.3503525    2.3526750    2.3531958    2.3531958
-:EIG01241:       2.3548537    2.3548537    2.3619771    2.3754464    2.3767795
-:EIG01246:       2.3767795    2.3776693    2.3776693    2.3784371    2.3794037
- 
-:EIG01251:       2.3794037    2.3805143    2.3844629    2.3846120    2.3846120
-:EIG01256:       2.3862135    2.3862135    2.3896321    2.3904529    2.3956110
-:EIG01261:       2.3956110    2.3957523    2.3965977    2.3965977    2.3976294
-:EIG01266:       2.3976294    2.3997286    2.3998748    2.4004050    2.4004050
-:EIG01271:       2.4043377    2.4043377    2.4045231    2.4045231    2.4170214
-:EIG01276:       2.4175340    2.4177099    2.4177099    2.4180749    2.4185282
-:EIG01281:       2.4187854    2.4187854    2.4191738    2.4191738    2.4196178
-:EIG01286:       2.4196178    2.4200868    2.4205912    2.4205912    2.4239157
-:EIG01291:       2.4244372    2.4244372    2.4246992    2.4256743    2.4256743
-:EIG01296:       2.4287145    2.4287145    2.4325737    2.4351587    2.4360952
- 
-:EIG01301:       2.4360952    2.4378777    2.4413147    2.4413147    2.4493543
-:EIG01306:       2.4493543    2.4500068    2.4507834    2.4507834    2.4535561
-:EIG01311:       2.4556922    2.4590179    2.4590179    2.4598675    2.4598675
-:EIG01316:       2.4600665    2.4612705    2.4612705    2.4675171    2.4676134
-:EIG01321:       2.4676134    2.4681109    2.4708625    2.4717302    2.4722079
-:EIG01326:       2.4722079    2.4752249    2.4752249    2.4754070    2.4760030
-:EIG01331:       2.4760779    2.4760779    2.4766901    2.4770484    2.4770484
-:EIG01336:       2.4774097    2.4776770    2.4776770    2.4798167    2.4798167
-:EIG01341:       2.4820495    2.4820495    2.4844395    2.4946992
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-       Insulator, EF-inconsistency corrected
-:GAP  :    0.0241 Ry =     0.328 eV   (provided you have a proper k-mesh)
-         Bandranges (emin - emax) and occupancy:
-:BAN00088:  88   -0.626945   -0.560953  2.00000000
-:BAN00089:  89   -0.615359   -0.556972  2.00000000
-:BAN00090:  90   -0.609125   -0.555760  2.00000000
-:BAN00091:  91   -0.609125   -0.550804  2.00000000
-:BAN00092:  92   -0.548260   -0.530357  2.00000000
-:BAN00093:  93   -0.543947   -0.470947  2.00000000
-:BAN00094:  94   -0.538717   -0.470947  2.00000000
-:BAN00095:  95   -0.535173   -0.470378  2.00000000
-:BAN00096:  96   -0.499426   -0.459637  2.00000000
-:BAN00097:  97   -0.464397   -0.419485  2.00000000
-:BAN00098:  98   -0.374006   -0.354330  2.00000000
-:BAN00099:  99   -0.330248   -0.321822  0.00000000
-:BAN00100: 100   -0.325146   -0.321822  0.00000000
-:BAN00101: 101   -0.315356   -0.263090  0.00000000
-:BAN00102: 102   -0.262054   -0.229164  0.00000000
-:BAN00103: 103   -0.262054   -0.216164  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.3543299381
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.748492
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6310 1.0906 0.0235 0.0033 0.3637 0.4801 0.2467 0.0021 0.0054 0.0029 0.0013 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6310 -1.3732    1.0906 -0.8347    0.0235 -1.0335    0.0033 -1.0284
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.11188    -5.72053     5.60866       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     2.049796
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6579 1.3554 0.0320 0.0043 0.4791 0.4956 0.3806 0.0041 0.0100 0.0117 0.0024 0.0039
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6579 -1.4965    1.3554 -0.9345    0.0320 -0.9678    0.0043 -1.0419
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.40186    -0.23294    -2.23609     3.63797       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     2.031867
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6549 1.3396 0.0320 0.0043 0.4755 0.4930 0.3711 0.0039 0.0115 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6549 -1.4929    1.3396 -0.9319    0.0320 -0.9910    0.0043 -1.0649
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.47467    -0.08509    -2.37178     3.84644       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     2.048280
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6573 1.3533 0.0324 0.0043 0.4916 0.4928 0.3690 0.0041 0.0117 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6573 -1.4957    1.3533 -0.9341    0.0324 -0.9872    0.0043 -1.0624
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.06528    -0.09576    -2.11739     4.18268       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     2.052946
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6571 1.3581 0.0322 0.0043 0.3747 0.4907 0.4928 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6571 -1.4949    1.3581 -0.9306    0.0322 -0.9909    0.0043 -1.0654
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             3.97880    -1.93929    -2.03951       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     2.088667
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6616 1.3886 0.0331 0.0043 0.4027 0.4871 0.4989 0.0097 0.0056 0.0031 0.0029 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6616 -1.4976    1.3886 -0.9248    0.0331 -0.9925    0.0043 -1.0673
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.05707    -1.22107    -1.83599       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     2.062853
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6592 1.3658 0.0328 0.0043 0.3750 0.4961 0.4949 0.0095 0.0056 0.0029 0.0029 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6592 -1.4997    1.3658 -0.9360    0.0328 -0.9916    0.0043 -1.0623
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.11423    -2.09359    -2.02066       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     2.050914
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6580 1.3546 0.0331 0.0043 0.3677 0.4925 0.4949 0.0097 0.0056 0.0029 0.0033 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6580 -1.4968    1.3546 -0.9356    0.0331 -0.9794    0.0043 -1.0578
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.29123    -2.08201    -2.20922       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     2.054952
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6576 1.3598 0.0328 0.0043 0.3745 0.4933 0.4918 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6576 -1.4960    1.3598 -0.9313    0.0328 -0.9904    0.0043 -1.0658
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.01587    -2.04552    -1.97037       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     2.054198
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6580 1.3585 0.0328 0.0043 0.3715 0.4935 0.4935 0.0097 0.0056 0.0029 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6580 -1.4962    1.3585 -0.9333    0.0328 -0.9875    0.0043 -1.0623
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.15513    -2.07563    -2.07949       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     2.051283
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6578 1.3552 0.0330 0.0043 0.3683 0.4933 0.4937 0.0097 0.0056 0.0029 0.0031 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6578 -1.4955    1.3552 -0.9338    0.0330 -0.9799    0.0043 -1.0578
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.26423    -2.12479    -2.13943       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     2.061763
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6578 1.3663 0.0326 0.0043 0.4935 0.4928 0.3799 0.0041 0.0117 0.0117 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6578 -1.4959    1.3663 -0.9288    0.0326 -0.9912    0.0043 -1.0664
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -1.93896    -0.03929    -1.90654     3.84549       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     2.072548
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6574 1.3776 0.0324 0.0043 0.3919 0.9856 0.0000 0.0041 0.0235 0.0054 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6574 -1.4942    1.3776 -0.9217    0.0324 -0.9896    0.0043 -1.0659
-:VZZ013: EFG INSIDE SPHERE  13 =     3.428606      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -213.403299782
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    249.370012004      0.000000000      0.000000000   -249.370012004
-
-:1S 001: 1S                 -19.954007302 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     18.866688373    -17.040865986      8.096963419      0.000000000
-
-:1S 002: 1S                 -19.992784549 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     14.084277597     12.843026012      5.781311120      0.000000000
-
-:1S 003: 1S                 -19.988709494 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM      2.357389095     -1.060466429     -2.105396470      0.000000000
-
-:1S 004: 1S                 -19.988974263 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      1.519905371      0.000000000      0.000000000      1.519905371
-
-:1S 005: 1S                 -19.988101403 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM      4.977478983      0.000000000      0.000000000     -4.977478983
-
-:1S 006: 1S                 -19.992019443 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      6.071364336      0.000000000      0.000000000     -6.071364336
-
-:1S 007: 1S                 -19.991361530 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      7.133108728      0.000000000      0.000000000     -7.133108728
-
-:1S 008: 1S                 -19.989187456 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      0.373415789      0.000000000      0.000000000      0.373415789
-
-:1S 009: 1S                 -19.988541673 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.421550811      0.000000000      0.000000000     -0.421550811
-
-:1S 010: 1S                 -19.988746479 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      1.642258276      0.000000000      0.000000000     -1.642258276
-
-:1S 011: 1S                 -19.987876759 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      3.537725334     -3.378785419      1.048479677      0.000000000
-
-:1S 012: 1S                 -19.988000435 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.985684011 Ry
-:CINT Core integral, Spin Up atom    1      1.99975810
-:CINT Core integral, Spin Up atom    2      1.99975496
-:CINT Core integral, Spin Up atom    3      1.99975504
-:CINT Core integral, Spin Up atom    4      1.99975489
-:CINT Core integral, Spin Up atom    5      1.99975489
-:CINT Core integral, Spin Up atom    6      1.99975470
-:CINT Core integral, Spin Up atom    7      1.99975478
-:CINT Core integral, Spin Up atom    8      1.99975485
-:CINT Core integral, Spin Up atom    9      1.99975486
-:CINT Core integral, Spin Up atom   10      1.99975485
-:CINT Core integral, Spin Up atom   11      1.99975485
-:CINT Core integral, Spin Up atom   12      1.99975483
-:CINT Core integral, Spin Up atom   13      1.99975482
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.578245        0.000000      122.686979      127.265224
-:RTO002:   2        4.726854        0.000000      122.641985      127.368839
-:RTO003:   3        4.707129        0.000000      122.643394      127.350523
-:RTO004:   4        4.723487        0.000000      122.641157      127.364644
-:RTO005:   5        4.722283        0.000000      122.641112      127.363395
-:RTO006:   6        4.756947        0.000000      122.638140      127.395087
-:RTO007:   7        4.735458        0.000000      122.639392      127.374849
-:RTO008:   8        4.726925        0.000000      122.640548      127.367473
-:RTO009:   9        4.723959        0.000000      122.640737      127.364696
-:RTO010:  10        4.726842        0.000000      122.640554      127.367396
-:RTO011:  11        4.726330        0.000000      122.640573      127.366903
-:RTO012:  12        4.725692        0.000000      122.640281      127.365973
-:RTO013:  13        4.722582        0.000000      122.640028      127.362611
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   96.2843184
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.7482511
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0495509
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        4.0316212
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0480343
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0527007
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0884219
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0626077
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0506695
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0547081
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0539529
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0510367
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0615158
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0723025
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98800
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=  102.8727408
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8062677
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9043125
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9020018
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9065032
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9064263
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9116925
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9099418
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9078058
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9072311
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9076522
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9077496
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9079865
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9081344
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.2257520
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.2771127
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.2669862
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.2746297
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.2785803
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.3015516
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.2826318
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.2752997
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.2794195
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.2781386
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.2757215
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.2842687
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.2935102
-
-:DIS  :  CHARGE DISTANCE       ( 0.3015516 for atom    6 spin 1)      0.2755669
-:BIG check (qbig,qrms,qtot)    0.101D+00   0.195D+00   0.276D+00
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           1        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      5.54868 DISTAN  3.075E+01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.34460 DISTAN  4.733E+00 % 
- Step History
- 1  3.5000E-02  1.0000E+00  1.0000E+00  0.0000E+00
-:MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.088  Expand 2.500                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=  102.2588711
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.7991800
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9180038
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9141402
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9197866
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9202004
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9282417
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9243450
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9212761
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9210754
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9214483
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9212239
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9224646
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9237854
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.28167041
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM        448.869          0.000          0.000        448.869 partial forces
-:FOR002:   2.ATOM         34.089         30.290        -15.639          0.000 partial forces
-:FOR003:   3.ATOM         25.641        -23.472        -10.322          0.000 partial forces
-:FOR004:   4.ATOM          4.127          1.959          3.633          0.000 partial forces
-:FOR005:   5.ATOM          2.799          0.000          0.000         -2.799 partial forces
-:FOR006:   6.ATOM         10.573          0.000          0.000         10.573 partial forces
-:FOR007:   7.ATOM         11.352          0.000          0.000         11.352 partial forces
-:FOR008:   8.ATOM         12.823          0.000          0.000         12.823 partial forces
-:FOR009:   9.ATOM          0.578          0.000          0.000         -0.578 partial forces
-:FOR010:  10.ATOM          0.838          0.000          0.000          0.838 partial forces
-:FOR011:  11.ATOM          3.033          0.000          0.000          3.033 partial forces
-:FOR012:  12.ATOM          6.373          6.137         -1.720          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       224.435       -388.732          0.000 partial forces
-:FCA002:   2.ATOM                        30.290        -15.639          0.000 partial forces
-:FCA003:   3.ATOM                       -23.472        -10.322          0.000 partial forces
-:FCA004:   4.ATOM                         1.959          3.633          0.000 partial forces
-:FCA005:   5.ATOM                        -1.400         -2.424          0.000 partial forces
-:FCA006:   6.ATOM                         5.287          9.157          0.000 partial forces
-:FCA007:   7.ATOM                        11.352          0.000          0.000 partial forces
-:FCA008:   8.ATOM                         6.411         11.105          0.000 partial forces
-:FCA009:   9.ATOM                        -0.578          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.419          0.726          0.000 partial forces
-:FCA011:  11.ATOM                         3.033          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         6.137         -1.720          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               259.154889542  -259.154889542     0.000000000 partial forces
-:FGL002:   2.ATOM                34.975853712     1.849395987     0.000000000 partial forces
-:FGL003:   3.ATOM               -27.103306223   -23.873437808     0.000000000 partial forces
-:FGL004:   4.ATOM                 2.261861244     4.763820730     0.000000000 partial forces
-:FGL005:   5.ATOM                -1.616078271    -3.232156542     0.000000000 partial forces
-:FGL006:   6.ATOM                 6.104600481    12.209200962     0.000000000 partial forces
-:FGL007:   7.ATOM                13.107588711     6.553794355     0.000000000 partial forces
-:FGL008:   8.ATOM                 7.403294288    14.806588576     0.000000000 partial forces
-:FGL009:   9.ATOM                -0.667309114    -0.333654557     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.484055231     0.968110461     0.000000000 partial forces
-:FGL011:  11.ATOM                 3.502570997     1.751285499     0.000000000 partial forces
-:FGL012:  12.ATOM                 7.086358905     1.823557054     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE003:  3. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.13280E+01
-:EFG001:                        EFG         =    -1.08914   *10**21  V / m**2
-                               V20  TOT/SRF=     0.37822    -0.22236
-                               V22  TOT/SRF=    -0.87078    -1.58201
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.08914    0.00000    0.00000       -1.08914    0.00000    0.00000
-              0.00000    0.65242    0.00000        0.00000    0.65242    0.00000
-              0.00000    0.00000    0.43673        0.00000    0.00000    0.43673
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.19804
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.13901E+01
-:EFG002:                        EFG         =    -1.15639   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.00146    -1.74920
-                               V22  TOT/SRF=    -0.04802    -0.12743
-                               V22M TOT/SRF=    -0.05386    -0.03620
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.53017   -0.05386    0.00000        0.50603    0.00000    0.00000
-             -0.05386    0.62622    0.00000        0.00000    0.65035    0.00000
-              0.00000    0.00000   -1.15639        0.00000    0.00000   -1.15639
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.4481  0.0000
-                                      0.4481  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        24.1
-
-:ETA002:                         ASYMM. ETA =     0.12480
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.13756E+01
-:EFG003:                        EFG         =    -1.09416   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.94757    -1.71421
-                               V22  TOT/SRF=    -0.00358    -0.06532
-                               V22M TOT/SRF=     0.00495     0.02043
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.54350    0.00495    0.00000        0.54097    0.00000    0.00000
-              0.00495    0.55066    0.00000        0.00000    0.55319    0.00000
-              0.00000    0.00000   -1.09416        0.00000    0.00000   -1.09416
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5104  0.0000
-                                     -0.5104  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =        27.0
-
-:ETA003:                         ASYMM. ETA =     0.01117
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.13733E+01
-:EFG004:                        EFG         =    -1.07935   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.93474    -1.73707
-                               V22  TOT/SRF=    -0.00674    -0.01335
-                               V22M TOT/SRF=     0.00246     0.01569
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.53293    0.00246    0.00000        0.53250    0.00000    0.00000
-              0.00246    0.54641    0.00000        0.00000    0.54685    0.00000
-              0.00000    0.00000   -1.07935        0.00000    0.00000   -1.07935
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.1768  0.0000
-                                     -0.1768  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        10.0
-
-:ETA004:                         ASYMM. ETA =     0.01329
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.13712E+01
-:EFG005:                        EFG         =    -1.10555   *10**21  V / m**2
-                               V20  TOT/SRF=     0.48020     0.87667
-                               V22  TOT/SRF=    -0.82830    -1.49957
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.10555    0.00000    0.00000       -1.10555    0.00000    0.00000
-              0.00000    0.55106    0.00000        0.00000    0.55106    0.00000
-              0.00000    0.00000    0.55448        0.00000    0.00000    0.55448
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.00309
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.13837E+01
-:EFG006:                        EFG         =    -1.25177   *10**21  V / m**2
-                               V20  TOT/SRF=     0.54735     0.93225
-                               V22  TOT/SRF=    -0.93576    -1.52090
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.25177    0.00000    0.00000       -1.25177    0.00000    0.00000
-              0.00000    0.61975    0.00000        0.00000    0.61975    0.00000
-              0.00000    0.00000    0.63202        0.00000    0.00000    0.63202
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.00980
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.13795E+01
-:EFG007:                        EFG         =    -1.11495   *10**21  V / m**2
-                               V20  TOT/SRF=     0.47430     0.86312
-                               V22  TOT/SRF=    -0.84112    -1.53556
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11495    0.00000    0.00000       -1.11495    0.00000    0.00000
-              0.00000    0.56728    0.00000        0.00000    0.56728    0.00000
-              0.00000    0.00000    0.54768        0.00000    0.00000    0.54768
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01758
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.13727E+01
-:EFG008:                        EFG         =    -1.07397   *10**21  V / m**2
-                               V20  TOT/SRF=     0.47711     0.89741
-                               V22  TOT/SRF=    -0.79851    -1.49449
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.07397    0.00000    0.00000       -1.07397    0.00000    0.00000
-              0.00000    0.52305    0.00000        0.00000    0.52305    0.00000
-              0.00000    0.00000    0.55092        0.00000    0.00000    0.55092
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.02596
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.13719E+01
-:EFG009:                        EFG         =    -1.10342   *10**21  V / m**2
-                               V20  TOT/SRF=     0.47777     0.86678
-                               V22  TOT/SRF=    -0.82758    -1.51008
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.10342    0.00000    0.00000       -1.10342    0.00000    0.00000
-              0.00000    0.55174    0.00000        0.00000    0.55174    0.00000
-              0.00000    0.00000    0.55168        0.00000    0.00000    0.55168
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.00006
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.13720E+01
-:EFG010:                        EFG         =    -1.09291   *10**21  V / m**2
-                               V20  TOT/SRF=     0.47319     0.87212
-                               V22  TOT/SRF=    -0.81972    -1.50956
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.09291    0.00000    0.00000       -1.09291    0.00000    0.00000
-              0.00000    0.54652    0.00000        0.00000    0.54652    0.00000
-              0.00000    0.00000    0.54639        0.00000    0.00000    0.54639
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00011
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.13682E+01
-:EFG011:                        EFG         =    -1.07558   *10**21  V / m**2
-                               V20  TOT/SRF=     0.46297     0.86782
-                               V22  TOT/SRF=    -0.80829    -1.51003
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.07558    0.00000    0.00000       -1.07558    0.00000    0.00000
-              0.00000    0.54099    0.00000        0.00000    0.54099    0.00000
-              0.00000    0.00000    0.53459        0.00000    0.00000    0.53459
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.00595
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.13702E+01
-:EFG012:                        EFG         =    -1.13264   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.98089    -1.74714
-                               V22  TOT/SRF=     0.00451     0.00883
-                               V22M TOT/SRF=     0.00581     0.01206
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.57083    0.00581    0.00000        0.57367    0.00000    0.00000
-              0.00581    0.56181    0.00000        0.00000    0.55897    0.00000
-              0.00000    0.00000   -1.13264        0.00000    0.00000   -1.13264
-
-         MAIN DIRECTIONS OF THE EFG   1.0000 -0.4895  0.0000
-                                      0.4895  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        26.1
-
-:ETA012:                         ASYMM. ETA =     0.01298
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.13640E+01
-:EFG013:                        EFG         =    -1.19097   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.03141    -1.74980
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.59548    0.00000    0.00000        0.59548    0.00000    0.00000
-              0.00000    0.59548    0.00000        0.00000    0.59548    0.00000
-              0.00000    0.00000   -1.19097        0.00000    0.00000   -1.19097
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    515.656262306      0.000000000      0.000000000    515.656262306
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     91.927117821     70.713082170    -58.738871295      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     24.487437349    -14.937102285    -19.404060483      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM      8.081507650      7.392641577     -3.264906801      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      4.291467817      0.000000000      0.000000000     -4.291467817
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.961623634      0.000000000      0.000000000     48.961623634
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM     28.044070567      0.000000000      0.000000000     28.044070567
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     22.084378597      0.000000000      0.000000000     22.084378597
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM      4.405594951      0.000000000      0.000000000      4.405594951
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      3.593565397      0.000000000      0.000000000      3.593565397
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      9.388411989      0.000000000      0.000000000      9.388411989
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM     13.801534953     13.370982884      3.420406961      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3081212E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.3081212E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.4685448E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.4685448E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6002813E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6002813E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.6387620E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.6387620E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4324139E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4324139E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4019414E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4019414E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.5907606E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.5907606E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.4417988E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.4417988E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.5992915E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.5992915E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.4581303E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.4581303E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.5855700E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.5855700E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5266388E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5266388E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.4436490E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.4436490E-03
-:DEN  : DENSITY INTEGRAL  =         -1552.66172334   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -3.01681   0.14831
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -4.21965  -3.01681  -1.20283 v5,v5c,v5x   0.10693   0.14831  -0.04139
-:VZERY:v0,v0c,v0x  -0.18088   0.00000  -0.18088 v5,v5c,v5x  -0.18088   0.00000  -0.18088
-:VZERX:v0,v0c,v0x  -0.28332  -0.08803  -0.19528 v5,v5c,v5x  -0.12760   0.04589  -0.17349
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.3730
-             APW+lo
-:E1_0001: E( 1)=   -0.8350
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.4960
-             APW+lo
-:E1_0002: E( 1)=   -0.9340
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.4930
-             APW+lo
-:E1_0003: E( 1)=   -0.9320
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.4960
-             APW+lo
-:E1_0004: E( 1)=   -0.9340
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.4950
-             APW+lo
-:E1_0005: E( 1)=   -0.9310
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.4980
-             APW+lo
-:E1_0006: E( 1)=   -0.9250
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.5000
-             APW+lo
-:E1_0007: E( 1)=   -0.9360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.4970
-             APW+lo
-:E1_0008: E( 1)=   -0.9360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.4960
-             APW+lo
-:E1_0009: E( 1)=   -0.9310
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.4960
-             APW+lo
-:E1_0010: E( 1)=   -0.9330
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.4960
-             APW+lo
-:E1_0011: E( 1)=   -0.9340
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.4960
-             APW+lo
-:E1_0012: E( 1)=   -0.9290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.5543
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.4940
-             APW+lo
-:E1_0013: E( 1)=   -0.9220
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.8430537   -1.7808202   -1.7808202   -1.7776171   -1.7776171
-:EIG00006:      -1.7755685   -1.7461101   -1.6463621   -1.6463621   -1.6425962
-:EIG00011:      -1.6392911   -1.6392911   -1.6135760   -1.5805621   -1.5786388
-:EIG00016:      -1.5786388   -1.5721122   -1.5721122   -1.5126038   -1.4235821
-:EIG00021:      -1.4212242   -1.4212242   -1.4186391   -1.4186391   -1.3774789
-:EIG00026:      -1.3457540   -1.3456682   -1.3456682   -1.3255436   -1.3255436
-:EIG00031:      -1.2833711   -1.2513480   -1.2494254   -1.2494254   -1.2256040
-:EIG00036:      -1.2256040   -1.1432607   -1.0781941   -1.0779646   -1.0779646
-:EIG00041:      -1.0726229   -1.0726229   -1.0620984   -1.0595448   -1.0569230
-:EIG00046:      -1.0569230   -1.0213791   -1.0213791   -0.9679401   -0.9571477
- 
-:EIG00051:      -0.9521892   -0.9521892   -0.9263542   -0.9263542   -0.9067830
-:EIG00056:      -0.8898218   -0.8735624   -0.8729686   -0.8729686   -0.8693676
-:EIG00061:      -0.8693676   -0.8686796   -0.8679859   -0.8649897   -0.8649897
-:EIG00066:      -0.8137142   -0.8137142   -0.8095500   -0.8095500   -0.8074808
-:EIG00071:      -0.7862898   -0.7862898   -0.7796306   -0.7506035   -0.7443561
-:EIG00076:      -0.7443561   -0.7388275   -0.6585720   -0.6585720   -0.6554351
-:EIG00081:      -0.6543924   -0.6543924   -0.6495983   -0.6417862   -0.6417862
-:EIG00086:      -0.6280853   -0.5910605   -0.5908234   -0.5908234   -0.5887281
-:EIG00091:      -0.5887281   -0.5284939   -0.4470650   -0.4453639   -0.4453639
-:EIG00096:      -0.4426171   -0.4426171   -0.3580964   -0.3332251   -0.3332251
- 
-:EIG00101:      -0.2396458   -0.2355399   -0.2355399   -0.2262741   -0.2262741
-:EIG00106:      -0.1704853   -0.0959708   -0.0959708   -0.0907281   -0.0814207
-:EIG00111:      -0.0814207   -0.0276738    0.0277847    0.0322183    0.0322183
-:EIG00116:       0.0349258    0.0420149    0.0420149    0.1103358    0.1252445
-:EIG00121:       0.1252445    0.1272260    0.1272260    0.1285689    0.1343114
-:EIG00126:       0.1355703    0.1716781    0.1717946    0.1717946    0.1766864
-:EIG00131:       0.1768744    0.1768744    0.1973842    0.2018936    0.2048583
-:EIG00136:       0.2048583    0.2064667    0.2064667    0.2070082    0.2153870
-:EIG00141:       0.2278291    0.2289907    0.2289907    0.2301647    0.2301647
-:EIG00146:       0.2309334    0.2322703    0.2331051    0.2331051    0.2342862
- 
-:EIG00151:       0.2350935    0.2350935    0.2661552    0.2763975    0.2763975
-:EIG00156:       0.2944620    0.2944620    0.2956246    0.2956246    0.2958312
-:EIG00161:       0.2985432    0.3105281    0.3105281    0.3114518    0.3114518
-:EIG00166:       0.3117868    0.3122682    0.3122682    0.3137495    0.3144098
-:EIG00171:       0.3144098    0.3203864    0.3269877    0.3269877    0.3276162
-:EIG00176:       0.3276162    0.3281298    0.3332287    0.3545821    0.3908868
-:EIG00181:       0.3914489    0.3914489    0.3915391    0.3917821    0.3917821
-:EIG00186:       0.3953221    0.4046997    0.4050454    0.4050454    0.4065348
-:EIG00191:       0.4065348    0.4175784    0.4225838    0.4251295    0.4253984
-:EIG00196:       0.4253984    0.4257887    0.4257887    0.4264374    0.4295146
- 
-:EIG00201:       0.4295146    0.4313840    0.4313840    0.4317547    0.4345196
-:EIG00206:       0.4442795    0.4490128    0.4490128    0.4499952    0.4499952
-:EIG00211:       0.4507020    0.4536837    0.4536837    0.4558865    0.4583204
-:EIG00216:       0.4583204    0.4719795    0.4847181    0.4847181    0.4848064
-:EIG00221:       0.4851344    0.4851344    0.4871369    0.4895329    0.4895329
-:EIG00226:       0.4898393    0.4898628    0.4898628    0.4904140    0.4904140
-:EIG00231:       0.4911700    0.4911700    0.4917114    0.4947523    0.4977281
-:EIG00236:       0.5027638    0.5064929    0.5064929    0.5105197    0.5121921
-:EIG00241:       0.5121921    0.5168645    0.5183558    0.5183558    0.5195276
-:EIG00246:       0.5195276    0.5197564    0.5223206    0.5224916    0.5232255
- 
-:EIG00251:       0.5232255    0.5238086    0.5238086    0.5238991    0.5251259
-:EIG00256:       0.5256264    0.5256264    0.5512268    0.5604061    0.5644615
-:EIG00261:       0.5644615    0.5676308    0.5725263    0.5725263    0.5807397
-:EIG00266:       0.5825741    0.5825741    0.5829522    0.5830086    0.5830086
-:EIG00271:       0.5934878    0.6100297    0.6100297    0.6147622    0.6148439
-:EIG00276:       0.6148439    0.6159500    0.6159500    0.6166648    0.6206191
-:EIG00281:       0.6241683    0.6251097    0.6251564    0.6251564    0.6268287
-:EIG00286:       0.6268287    0.6420257    0.6433997    0.6433997    0.6523019
-:EIG00291:       0.6541206    0.6561659    0.6561659    0.6595362    0.6595362
-:EIG00296:       0.6604464    0.6604464    0.6611301    0.6648537    0.6648832
- 
-:EIG00301:       0.6648832    0.6676151    0.6676151    0.6706647    0.6800936
-:EIG00306:       0.6800936    0.6807762    0.6807762    0.6810893    0.6828428
-:EIG00311:       0.6846654    0.6846654    0.6885942    0.7099615    0.7182428
-:EIG00316:       0.7182428    0.7187487    0.7187487    0.7196143    0.7235749
-:EIG00321:       0.7235749    0.7241698    0.7243732    0.7243732    0.7254149
-:EIG00326:       0.7277980    0.7277980    0.7682422    0.7739701    0.7745276
-:EIG00331:       0.7745276    0.7760662    0.7760662    0.7783175    0.7815283
-:EIG00336:       0.7815809    0.7815809    0.7829411    0.7829411    0.7861992
-:EIG00341:       0.7876611    0.7882406    0.7882406    0.7952524    0.7952524
-:EIG00346:       0.8006257    0.8063259    0.8063259    0.8067292    0.8116519
- 
-:EIG00351:       0.8116519    0.8118341    0.8121498    0.8123189    0.8123189
-:EIG00356:       0.8136991    0.8136991    0.8137101    0.8139350    0.8139350
-:EIG00361:       0.8141003    0.8240927    0.8241233    0.8242389    0.8242389
-:EIG00366:       0.8251275    0.8251275    0.8303852    0.8303852    0.8317878
-:EIG00371:       0.8459791    0.8542633    0.8732516    0.8732516    0.8739463
-:EIG00376:       0.8760831    0.8760831    0.8766210    0.8766210    0.8766464
-:EIG00381:       0.8769064    0.8773422    0.8773422    0.8775197    0.8801385
-:EIG00386:       0.8801385    0.8836614    0.8836614    0.8923453    0.8929453
-:EIG00391:       0.8930720    0.8930720    0.8972472    0.8972472    0.9057199
-:EIG00396:       0.9057199    0.9059106    0.9081690    0.9081690    0.9102548
- 
-:EIG00401:       0.9132441    0.9135539    0.9137536    0.9137536    0.9143618
-:EIG00406:       0.9146125    0.9146125    0.9168407    0.9182820    0.9261456
-:EIG00411:       0.9261456    0.9271601    0.9271601    0.9272262    0.9277456
-:EIG00416:       0.9277456    0.9280568    0.9293037    0.9368190    0.9368190
-:EIG00421:       0.9547458    0.9615639    0.9615639    0.9621295    0.9621295
-:EIG00426:       0.9621594    0.9636658    0.9636658    0.9653398    0.9688851
-:EIG00431:       0.9688851    0.9901394    0.9957525    0.9967014    0.9967014
-:EIG00436:       0.9970668    0.9970668    0.9975472    0.9997561    1.0050366
-:EIG00441:       1.0050366    1.0052888    1.0054736    1.0054736    1.0079719
-:EIG00446:       1.0079719    1.0091289    1.0091289    1.0095099    1.0097883
- 
-:EIG00451:       1.0104351    1.0104351    1.0139941    1.0174661    1.0197788
-:EIG00456:       1.0267917    1.0268686    1.0268686    1.0276464    1.0276464
-:EIG00461:       1.0298192    1.0298192    1.0325031    1.0353438    1.0357266
-:EIG00466:       1.0357266    1.0362203    1.0362203    1.0390596    1.0441653
-:EIG00471:       1.0441653    1.0445702    1.0453909    1.0453909    1.0585635
-:EIG00476:       1.0585635    1.0592971    1.0603000    1.0603000    1.0621417
-:EIG00481:       1.0633433    1.0653938    1.0673259    1.0675781    1.0675781
-:EIG00486:       1.0689045    1.0689045    1.0722141    1.0722141    1.0942657
-:EIG00491:       1.0942657    1.0980058    1.0984167    1.0990059    1.0990059
-:EIG00496:       1.1012570    1.1234862    1.1255084    1.1255084    1.1258218
- 
-:EIG00501:       1.1277854    1.1277854    1.1388366    1.1450260    1.1450260
-:EIG00506:       1.1533568    1.1535437    1.1535437    1.1543728    1.1543728
-:EIG00511:       1.1595911    1.1595911    1.1597894    1.1638712    1.1746697
-:EIG00516:       1.1748617    1.1748617    1.1775106    1.1804540    1.1846333
-:EIG00521:       1.1846333    1.1873876    1.1873876    1.1883489    1.1892876
-:EIG00526:       1.1892876    1.1937177    1.2192844    1.2192844    1.2210588
-:EIG00531:       1.2219920    1.2219920    1.2221298    1.2221298    1.2223186
-:EIG00536:       1.2223819    1.2223819    1.2225000    1.2227121    1.2227121
-:EIG00541:       1.2234974    1.2249521    1.2283235    1.2283235    1.2319897
-:EIG00546:       1.2335093    1.2371078    1.2373940    1.2373940    1.2381174
- 
-:EIG00551:       1.2381174    1.2405802    1.2420156    1.2420156    1.2423555
-:EIG00556:       1.2427776    1.2427776    1.2430313    1.2430313    1.2639531
-:EIG00561:       1.2700932    1.2714277    1.2714277    1.2783734    1.2783734
-:EIG00566:       1.2784427    1.2895854    1.2911072    1.2911072    1.2915494
-:EIG00571:       1.2980295    1.2980295    1.2993523    1.3041259    1.3042840
-:EIG00576:       1.3042840    1.3044598    1.3044598    1.3044922    1.3051804
-:EIG00581:       1.3053694    1.3053694    1.3067046    1.3085800    1.3085800
-:EIG00586:       1.3098391    1.3116297    1.3116297    1.3140743    1.3142458
-:EIG00591:       1.3142458    1.3143689    1.3143689    1.3143835    1.3144464
-:EIG00596:       1.3205103    1.3205103    1.3214043    1.3216144    1.3216144
- 
-:EIG00601:       1.3217383    1.3230861    1.3230861    1.3240713    1.3246322
-:EIG00606:       1.3257119    1.3264397    1.3264397    1.3294531    1.3311022
-:EIG00611:       1.3311022    1.3404279    1.3404279    1.3405729    1.3405729
-:EIG00616:       1.3407095    1.3480926    1.3480926    1.3481487    1.3481487
-:EIG00621:       1.3528339    1.3528339    1.3534537    1.3581402    1.3591530
-:EIG00626:       1.3591530    1.3642843    1.3666967    1.3771482    1.3790658
-:EIG00631:       1.3790658    1.3803478    1.3804932    1.3804932    1.3805004
-:EIG00636:       1.3808938    1.3808938    1.3819604    1.3819604    1.3835972
-:EIG00641:       1.3835972    1.3836100    1.3922950    1.3922950    1.3958727
-:EIG00646:       1.3970060    1.3972555    1.3974880    1.3974880    1.3996103
- 
-:EIG00651:       1.3996103    1.4001734    1.4001734    1.4002829    1.4006780
-:EIG00656:       1.4006780    1.4008692    1.4039507    1.4041743    1.4041743
-:EIG00661:       1.4044126    1.4044126    1.4091521    1.4094478    1.4094478
-:EIG00666:       1.4100668    1.4144411    1.4144411    1.4157652    1.4235212
-:EIG00671:       1.4434485    1.4448199    1.4448199    1.4484592    1.4484592
-:EIG00676:       1.4485723    1.4491431    1.4491431    1.4527976    1.4551818
-:EIG00681:       1.4585186    1.4585186    1.4586648    1.4587589    1.4587589
-:EIG00686:       1.4634275    1.4634275    1.4690034    1.4733898    1.4733898
-:EIG00691:       1.4759022    1.4759022    1.4764791    1.4764791    1.4766758
-:EIG00696:       1.4768926    1.4770788    1.4776851    1.4776851    1.4778353
- 
-:EIG00701:       1.4778353    1.4811866    1.4840712    1.4936717    1.4936717
-:EIG00706:       1.4959165    1.4960552    1.4960552    1.4964292    1.4964292
-:EIG00711:       1.4969882    1.4995108    1.4995108    1.5004252    1.5015381
-:EIG00716:       1.5015476    1.5015476    1.5024907    1.5024907    1.5031516
-:EIG00721:       1.5044996    1.5090959    1.5097505    1.5097505    1.5100002
-:EIG00726:       1.5104381    1.5104381    1.5123218    1.5123354    1.5123354
-:EIG00731:       1.5125996    1.5125996    1.5126115    1.5139110    1.5143250
-:EIG00736:       1.5143250    1.5190538    1.5190538    1.5200020    1.5212857
-:EIG00741:       1.5212857    1.5265332    1.5315221    1.5394217    1.5462408
-:EIG00746:       1.5462408    1.5610960    1.5616833    1.5621754    1.5621754
- 
-:EIG00751:       1.5631169    1.5631169    1.5652024    1.5784069    1.5784069
-:EIG00756:       1.5825200    1.5825200    1.5829992    1.5847011    1.5847011
-:EIG00761:       1.5866312    1.5866312    1.5879579    1.5895236    1.5901253
-:EIG00766:       1.5901253    1.5901899    1.5943011    1.5943011    1.5985312
-:EIG00771:       1.5993371    1.6046819    1.6046819    1.6054918    1.6054918
-:EIG00776:       1.6065811    1.6081778    1.6081778    1.6083219    1.6089559
-:EIG00781:       1.6089559    1.6159691    1.6226919    1.6226919    1.6271612
-:EIG00786:       1.6294577    1.6299906    1.6299906    1.6324552    1.6350948
-:EIG00791:       1.6350948    1.6375167    1.6375167    1.6386326    1.6404886
-:EIG00796:       1.6405487    1.6405487    1.6451890    1.6451890    1.6479767
- 
-:EIG00801:       1.6482402    1.6482402    1.6493163    1.6494737    1.6494737
-:EIG00806:       1.6556714    1.6606529    1.6610049    1.6611236    1.6611236
-:EIG00811:       1.6628173    1.6628173    1.6634364    1.6634364    1.6635440
-:EIG00816:       1.6648567    1.6648567    1.6693848    1.6835467    1.6859641
-:EIG00821:       1.6966436    1.6966436    1.6973145    1.6973145    1.6976341
-:EIG00826:       1.7028462    1.7065448    1.7065448    1.7114978    1.7114978
-:EIG00831:       1.7118394    1.7124716    1.7124716    1.7135332    1.7279825
-:EIG00836:       1.7280515    1.7280515    1.7295015    1.7295015    1.7302545
-:EIG00841:       1.7315216    1.7315216    1.7319935    1.7325099    1.7325099
-:EIG00846:       1.7352504    1.7368421    1.7368421    1.7408502    1.7543987
- 
-:EIG00851:       1.7567634    1.7567634    1.7571353    1.7581276    1.7581276
-:EIG00856:       1.7595546    1.7622145    1.7622145    1.7631668    1.7631668
-:EIG00861:       1.7632973    1.7641558    1.7641558    1.7648602    1.7654796
-:EIG00866:       1.7654796    1.7725505    1.7904157    1.7913855    1.7913855
-:EIG00871:       1.7915737    1.7915737    1.7927538    1.7927538    1.7932983
-:EIG00876:       1.7932983    1.7933009    1.7933422    1.7937773    1.7957413
-:EIG00881:       1.7967043    1.7967043    1.7973945    1.7973945    1.7992293
-:EIG00886:       1.8004774    1.8004774    1.8018563    1.8118579    1.8118579
-:EIG00891:       1.8118741    1.8133736    1.8185782    1.8185782    1.8296331
-:EIG00896:       1.8296331    1.8313217    1.8319658    1.8319658    1.8322113
- 
-:EIG00901:       1.8322113    1.8348104    1.8348104    1.8352183    1.8360802
-:EIG00906:       1.8396087    1.8399565    1.8399565    1.8405122    1.8405122
-:EIG00911:       1.8532180    1.8532561    1.8568482    1.8568482    1.8580013
-:EIG00916:       1.8641815    1.8641815    1.8868062    1.8868062    1.8879349
-:EIG00921:       1.8896452    1.8896452    1.8912619    1.8956883    1.9014968
-:EIG00926:       1.9014968    1.9020247    1.9036188    1.9036188    1.9045556
-:EIG00931:       1.9082145    1.9083300    1.9083300    1.9084757    1.9084757
-:EIG00936:       1.9101698    1.9105435    1.9112128    1.9112128    1.9128640
-:EIG00941:       1.9128640    1.9147527    1.9234684    1.9269915    1.9269915
-:EIG00946:       1.9276387    1.9276387    1.9282435    1.9326793    1.9394910
- 
-:EIG00951:       1.9394910    1.9402167    1.9403478    1.9403478    1.9462017
-:EIG00956:       1.9462017    1.9467683    1.9471781    1.9471781    1.9524091
-:EIG00961:       1.9547785    1.9571893    1.9571893    1.9578349    1.9582646
-:EIG00966:       1.9582646    1.9633091    1.9674222    1.9674222    1.9687255
-:EIG00971:       1.9691005    1.9694626    1.9694626    1.9708706    1.9708706
-:EIG00976:       1.9740936    1.9740936    1.9757565    1.9758723    1.9803192
-:EIG00981:       1.9803192    1.9809805    1.9810304    1.9810304    1.9817074
-:EIG00986:       1.9817074    1.9835622    1.9837860    1.9837860    1.9837896
-:EIG00991:       1.9838007    1.9845530    1.9845530    1.9848369    1.9848369
-:EIG00996:       1.9848426    1.9856576    1.9856576    1.9876700    1.9876700
- 
-:EIG01001:       1.9877569    1.9877569    1.9880675    1.9882666    1.9893367
-:EIG01006:       1.9897677    1.9897677    2.0012950    2.0022026    2.0144748
-:EIG01011:       2.0144748    2.0153094    2.0163047    2.0176755    2.0176755
-:EIG01016:       2.0178093    2.0178093    2.0185397    2.0195766    2.0237562
-:EIG01021:       2.0237562    2.0251415    2.0251415    2.0254800    2.0315513
-:EIG01026:       2.0315513    2.0333450    2.0343626    2.0343626    2.0348705
-:EIG01031:       2.0349877    2.0349877    2.0589265    2.0589265    2.0622652
-:EIG01036:       2.0622652    2.0634941    2.0638525    2.0644873    2.0644873
-:EIG01041:       2.0699929    2.0699929    2.0719510    2.0719510    2.0721183
-:EIG01046:       2.0744707    2.0751521    2.0751521    2.0752896    2.0754114
- 
-:EIG01051:       2.0754114    2.0761719    2.0785871    2.0792877    2.0794813
-:EIG01056:       2.0794813    2.0798767    2.0800392    2.0800392    2.0802745
-:EIG01061:       2.0802745    2.0822520    2.0896921    2.0896921    2.0939810
-:EIG01066:       2.0939810    2.0958821    2.0963262    2.0967199    2.0967199
-:EIG01071:       2.1004840    2.1079814    2.1079814    2.1091386    2.1091386
-:EIG01076:       2.1097136    2.1168718    2.1171123    2.1171123    2.1171931
-:EIG01081:       2.1181909    2.1181909    2.1187960    2.1191345    2.1191345
-:EIG01086:       2.1197926    2.1197926    2.1204302    2.1319324    2.1457796
-:EIG01091:       2.1513030    2.1540296    2.1540296    2.1599162    2.1649757
-:EIG01096:       2.1649757    2.1651911    2.1651911    2.1664937    2.1674093
- 
-:EIG01101:       2.1674093    2.1689446    2.1689446    2.1696782    2.1696782
-:EIG01106:       2.1703231    2.1716139    2.1723509    2.1723509    2.1734245
-:EIG01111:       2.1752145    2.1752145    2.1776094    2.1777166    2.1778868
-:EIG01116:       2.1779779    2.1779779    2.1790767    2.1791555    2.1791555
-:EIG01121:       2.1792360    2.1793475    2.1793475    2.1796195    2.1796195
-:EIG01126:       2.1796234    2.1796234    2.1797752    2.1805044    2.1805044
-:EIG01131:       2.1851828    2.1852941    2.1896153    2.1896153    2.1896607
-:EIG01136:       2.1898616    2.1898616    2.1900189    2.1901135    2.1901135
-:EIG01141:       2.1901934    2.1922132    2.1922132    2.1930790    2.1935277
-:EIG01146:       2.1935277    2.1935371    2.1940714    2.1956620    2.1959345
- 
-:EIG01151:       2.1959345    2.1970186    2.1970186    2.1988729    2.1997840
-:EIG01156:       2.2032659    2.2032659    2.2081578    2.2081578    2.2097481
-:EIG01161:       2.2100423    2.2100423    2.2106730    2.2106730    2.2109557
-:EIG01166:       2.2109557    2.2109676    2.2112616    2.2114433    2.2118953
-:EIG01171:       2.2142157    2.2142635    2.2142635    2.2179684    2.2179684
-:EIG01176:       2.2199544    2.2208512    2.2208512    2.2214119    2.2214119
-:EIG01181:       2.2225549    2.2225549    2.2231339    2.2245728    2.2245728
-:EIG01186:       2.2323351    2.2389903    2.2399176    2.2399977    2.2399977
-:EIG01191:       2.2441898    2.2441898    2.2553058    2.2553058    2.2564970
-:EIG01196:       2.2570472    2.2570472    2.2590863    2.2614628    2.2614628
- 
-:EIG01201:       2.2625151    2.2627621    2.2635960    2.2635960    2.2670990
-:EIG01206:       2.2673562    2.2674472    2.2674472    2.2710687    2.2710687
-:EIG01211:       2.2872794    2.2872794    2.2880258    2.2880258    2.2880477
-:EIG01216:       2.2908643    2.2914498    2.3027500    2.3027500    2.3035021
-:EIG01221:       2.3064930    2.3064930    2.3205509    2.3312188    2.3312188
-:EIG01226:       2.3377193    2.3394945    2.3394945    2.3415578    2.3415578
-:EIG01231:       2.3449952    2.3462695    2.3466890    2.3466890    2.3511785
-:EIG01236:       2.3521753    2.3521753    2.3546969    2.3555561    2.3555561
-:EIG01241:       2.3575817    2.3575817    2.3620733    2.3779859    2.3788287
-:EIG01246:       2.3788287    2.3802158    2.3802158    2.3823618    2.3853696
- 
-:EIG01251:       2.3853696    2.3854486    2.3856702    2.3856702    2.3868726
-:EIG01256:       2.3868726    2.3906705    2.3913267    2.3966364    2.3966364
-:EIG01261:       2.3969136    2.3969136    2.3969204    2.3976731    2.4006284
-:EIG01266:       2.4008451    2.4015498    2.4015498    2.4037518    2.4037518
-:EIG01271:       2.4041748    2.4041748    2.4090173    2.4090173    2.4175002
-:EIG01276:       2.4178303    2.4180083    2.4180083    2.4183948    2.4186086
-:EIG01281:       2.4186086    2.4189034    2.4200952    2.4200952    2.4213116
-:EIG01286:       2.4213116    2.4216434    2.4241999    2.4241999    2.4246943
-:EIG01291:       2.4249346    2.4249346    2.4254421    2.4259148    2.4259148
-:EIG01296:       2.4291903    2.4291903    2.4330712    2.4353201    2.4373902
- 
-:EIG01301:       2.4373902    2.4387432    2.4417327    2.4417327    2.4492365
-:EIG01306:       2.4492365    2.4496701    2.4502229    2.4502229    2.4532999
-:EIG01311:       2.4565702    2.4592285    2.4592285    2.4605692    2.4615944
-:EIG01316:       2.4615944    2.4616550    2.4616550    2.4666272    2.4675044
-:EIG01321:       2.4675945    2.4675945    2.4713225    2.4715436    2.4715436
-:EIG01326:       2.4742018    2.4752326    2.4752326    2.4755791    2.4759685
-:EIG01331:       2.4766948    2.4766948    2.4775143    2.4775143    2.4779465
-:EIG01336:       2.4779925    2.4785408    2.4785408    2.4800738    2.4800738
-:EIG01341:       2.4831155    2.4831155    2.4841926    2.4950514
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:WARN : RESULT OF INTEGRATION:   97.99782; SHOULD BE:   98.00000
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.590823   -0.534315  2.00000000
-:BAN00090:  90   -0.588728   -0.531781  2.00000000
-:BAN00091:  91   -0.588728   -0.526259  2.00000000
-:BAN00092:  92   -0.528494   -0.505557  2.00000000
-:BAN00093:  93   -0.518683   -0.447065  2.00000000
-:BAN00094:  94   -0.518529   -0.445364  2.00000000
-:BAN00095:  95   -0.512717   -0.445364  2.00000000
-:BAN00096:  96   -0.476538   -0.437256  2.00000000
-:BAN00097:  97   -0.442617   -0.404418  2.00000000
-:BAN00098:  98   -0.358096   -0.341829  1.86904417
-:BAN00099:  99   -0.342195   -0.333225  0.12659989
-:BAN00100: 100   -0.336310   -0.332657  0.00000000
-:BAN00101: 101   -0.294565   -0.239646  0.00000000
-:BAN00102: 102   -0.237815   -0.205067  0.00000000
-:BAN00103: 103   -0.235540   -0.192154  0.00000000
-:BAN00104: 104   -0.226274   -0.178566  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.3421026214
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.834337
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6508 1.1566 0.0232 0.0033 0.3845 0.4886 0.2834 0.0023 0.0054 0.0031 0.0013 0.0110
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6508 -1.3560    1.1566 -0.8129    0.0232 -1.0099    0.0033 -1.0108
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.15688    -5.04720     4.89031       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     2.038651
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6565 1.3451 0.0323 0.0043 0.4770 0.4928 0.3755 0.0035 0.0102 0.0118 0.0023 0.0039
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6565 -1.4741    1.3451 -0.9156    0.0323 -0.9374    0.0043 -1.0173
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.47029    -0.35782    -2.26024     3.73053       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     2.020185
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6542 1.3291 0.0319 0.0043 0.4725 0.4928 0.3645 0.0035 0.0115 0.0115 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6542 -1.4612    1.3291 -0.9042    0.0319 -0.9597    0.0043 -1.0365
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48930    -0.09108    -2.51975     4.00904       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     2.036314
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6559 1.3435 0.0321 0.0043 0.4894 0.4905 0.3635 0.0035 0.0115 0.0117 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6559 -1.4597    1.3435 -0.9010    0.0321 -0.9533    0.0043 -1.0314
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.12329    -0.14136    -2.16938     4.29268       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     2.035746
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6554 1.3433 0.0320 0.0043 0.3643 0.4880 0.4908 0.0097 0.0056 0.0027 0.0027 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6554 -1.4579    1.3433 -0.8985    0.0320 -0.9543    0.0043 -1.0318
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.24801    -2.05190    -2.19612       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     2.069220
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6588 1.3724 0.0328 0.0043 0.3922 0.4831 0.4972 0.0095 0.0055 0.0029 0.0029 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6588 -1.4672    1.3724 -0.8987    0.0328 -0.9654    0.0043 -1.0409
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.31114    -1.27965    -2.03151       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     2.047683
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6572 1.3532 0.0322 0.0043 0.3665 0.4933 0.4932 0.0095 0.0056 0.0027 0.0027 0.0118
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6572 -1.4660    1.3532 -0.9059    0.0322 -0.9594    0.0043 -1.0328
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.31105    -2.16029    -2.15077       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     2.037011
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6560 1.3434 0.0327 0.0043 0.3607 0.4908 0.4917 0.0097 0.0056 0.0026 0.0032 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6560 -1.4599    1.3434 -0.9017    0.0327 -0.9461    0.0043 -1.0265
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.43509    -2.19697    -2.23813       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     2.038478
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6556 1.3457 0.0320 0.0043 0.3649 0.4916 0.4893 0.0097 0.0056 0.0027 0.0027 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6556 -1.4590    1.3457 -0.8987    0.0320 -0.9549    0.0043 -1.0326
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.25542    -2.18880    -2.06660       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     2.039765
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6561 1.3464 0.0322 0.0043 0.3634 0.4914 0.4917 0.0097 0.0056 0.0027 0.0027 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6561 -1.4587    1.3464 -0.8995    0.0322 -0.9522    0.0043 -1.0297
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.35443    -2.17397    -2.18046       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     2.038188
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6561 1.3445 0.0325 0.0043 0.3616 0.4909 0.4918 0.0095 0.0056 0.0027 0.0029 0.0117
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6561 -1.4552    1.3445 -0.8964    0.0325 -0.9439    0.0043 -1.0239
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.41146    -2.17872    -2.23276       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     2.042539
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6558 1.3496 0.0320 0.0043 0.4909 0.4907 0.3677 0.0035 0.0117 0.0117 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6558 -1.4574    1.3496 -0.8958    0.0320 -0.9532    0.0043 -1.0312
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.09315    -0.05562    -2.08283     4.17598       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     2.047406
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6549 1.3553 0.0320 0.0043 0.3750 0.9801 0.0000 0.0035 0.0233 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6549 -1.4522    1.3553 -0.8871    0.0320 -0.9489    0.0043 -1.0279
-:VZZ013: EFG INSIDE SPHERE  13 =     3.898318      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.995644
- 
-:SUM  : SUM OF EIGENVALUES =        -207.572512389
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    168.374786075      0.000000000      0.000000000   -168.374786075
-
-:1S 001: 1S                 -19.974700534 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     31.557905183    -24.890838958     19.399678231      0.000000000
-
-:1S 002: 1S                 -19.960507628 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM      7.843531035      4.001654082      6.745942758      0.000000000
-
-:1S 003: 1S                 -19.949056196 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM      2.801472247     -2.553844762      1.151574435      0.000000000
-
-:1S 004: 1S                 -19.942880905 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      1.369578040      0.000000000      0.000000000      1.369578040
-
-:1S 005: 1S                 -19.940311829 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     15.360433740      0.000000000      0.000000000    -15.360433740
-
-:1S 006: 1S                 -19.946752162 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      9.225616577      0.000000000      0.000000000     -9.225616577
-
-:1S 007: 1S                 -19.945939343 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      7.531968923      0.000000000      0.000000000     -7.531968923
-
-:1S 008: 1S                 -19.941443782 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      1.518407258      0.000000000      0.000000000     -1.518407258
-
-:1S 009: 1S                 -19.940480014 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      1.177551482      0.000000000      0.000000000     -1.177551482
-
-:1S 010: 1S                 -19.940417190 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      3.202502243      0.000000000      0.000000000     -3.202502243
-
-:1S 011: 1S                 -19.936977147 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      4.681401953     -4.547008356     -1.113660296      0.000000000
-
-:1S 012: 1S                 -19.937696051 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.930167451 Ry
-:CINT Core integral, Spin Up atom    1      1.99975869
-:CINT Core integral, Spin Up atom    2      1.99975456
-:CINT Core integral, Spin Up atom    3      1.99975470
-:CINT Core integral, Spin Up atom    4      1.99975449
-:CINT Core integral, Spin Up atom    5      1.99975446
-:CINT Core integral, Spin Up atom    6      1.99975415
-:CINT Core integral, Spin Up atom    7      1.99975432
-:CINT Core integral, Spin Up atom    8      1.99975444
-:CINT Core integral, Spin Up atom    9      1.99975443
-:CINT Core integral, Spin Up atom   10      1.99975442
-:CINT Core integral, Spin Up atom   11      1.99975443
-:CINT Core integral, Spin Up atom   12      1.99975437
-:CINT Core integral, Spin Up atom   13      1.99975429
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.740116        0.000000      122.709025      127.449141
-:RTO002:   2        4.713092        0.000000      122.647323      127.360416
-:RTO003:   3        4.697206        0.000000      122.650133      127.347340
-:RTO004:   4        4.707311        0.000000      122.646908      127.354219
-:RTO005:   5        4.704882        0.000000      122.646427      127.351309
-:RTO006:   6        4.730313        0.000000      122.640820      127.371133
-:RTO007:   7        4.715923        0.000000      122.644150      127.360073
-:RTO008:   8        4.707511        0.000000      122.646169      127.353680
-:RTO009:   9        4.705055        0.000000      122.645997      127.351052
-:RTO010:  10        4.708902        0.000000      122.645868      127.354771
-:RTO011:  11        4.708456        0.000000      122.646189      127.354645
-:RTO012:  12        4.705626        0.000000      122.644980      127.350606
-:RTO013:  13        4.698565        0.000000      122.643730      127.342295
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   96.7008248
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8340954
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0384045
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        4.0199402
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0360682
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0355018
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0689740
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0474368
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0367638
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0382307
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0395200
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0379441
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0422938
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0471593
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98363
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=  102.2588711
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.7991800
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9180038
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9141402
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9197866
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9202004
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9282417
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9243450
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9212761
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9210754
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9214483
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9212239
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9224646
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9237854
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.1829582
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.2436801
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.2345231
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.2414291
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.2409948
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.2593171
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.2460420
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.2408800
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.2424279
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.2427015
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.2417035
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.2444785
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.2479650
-
-:DIS  :  CHARGE DISTANCE       ( 0.2593171 for atom    6 spin 1)      0.2392593
-:BIG check (qbig,qrms,qtot)    0.864D-01   0.170D+00   0.239D+00
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           2        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      5.46055 DISTAN  2.839E+01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.34713 DISTAN  4.159E+00 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  1.0000E+00  1.0000E+00  1.0000E+00
-:INFO :  Number of Memory Steps    2 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.251601E+00   0.000000E+00   6.388113E-01   1.986891E+00   3.238410E+00   0.000000E+00
-   2   2.398082E-14   0.000000E+00   6.127897E-01   1.310901E-02   1.319128E-02   0.000000E+00
- 
-:INFO : <Y>/<S>   0.139D+01  0.159D+01
-:INFO :   Ratio Explained   1.795E-01
-Expected diagonalization  1.0358E-02  2.7869E-01
-:INFO :  Singular value   3.238E+00 Weight   9.926E-01 Projections  -3.807E+00  5.339E+00
-:INFO :  Singular value   1.319E-02 Weight   2.235E-03 Projections  -3.743E+00  2.159E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     0.00  1.358E-01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    34.82  1.423E-01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.945D-01  0.200D+00  0.257D+00  0.945D-01
-:DIRM :  MEMORY 2/8 RESCALE   3.70 RED 0.894 PRED 1.000 NEXT 0.583 COND 1.62E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       1.05
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.991E+00 |PRATT|= 5.743E+00 ANGLE=   0.4 DEGREES
-:DIRQ :  |MSR1|= 3.923E+00 |PRATT|= 5.594E+00 ANGLE=   1.7 DEGREES
-:DIR  :  |MSR1|= 5.596E+00 |PRATT|= 8.017E+00 ANGLE=   1.3 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.79E-01  GREED: 0.095  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   98.3111578
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8105029
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0044763
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9899447
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0031556
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0034685
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0293718
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0130991
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0044876
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0054267
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0065459
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0050985
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0091954
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0142068
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.97839200
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM        347.281          0.000          0.000        347.281 partial forces
-:FOR002:   2.ATOM         60.392         45.822        -39.339          0.000 partial forces
-:FOR003:   3.ATOM         16.728        -10.935        -12.658          0.000 partial forces
-:FOR004:   4.ATOM          5.280          4.839         -2.113          0.000 partial forces
-:FOR005:   5.ATOM          2.922          0.000          0.000         -2.922 partial forces
-:FOR006:   6.ATOM         33.601          0.000          0.000         33.601 partial forces
-:FOR007:   7.ATOM         18.818          0.000          0.000         18.818 partial forces
-:FOR008:   8.ATOM         14.552          0.000          0.000         14.552 partial forces
-:FOR009:   9.ATOM          2.887          0.000          0.000          2.887 partial forces
-:FOR010:  10.ATOM          2.416          0.000          0.000          2.416 partial forces
-:FOR011:  11.ATOM          6.186          0.000          0.000          6.186 partial forces
-:FOR012:  12.ATOM          9.121          8.824          2.307          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       173.641       -300.755          0.000 partial forces
-:FCA002:   2.ATOM                        45.822        -39.339          0.000 partial forces
-:FCA003:   3.ATOM                       -10.935        -12.658          0.000 partial forces
-:FCA004:   4.ATOM                         4.839         -2.113          0.000 partial forces
-:FCA005:   5.ATOM                        -1.461         -2.530          0.000 partial forces
-:FCA006:   6.ATOM                        16.801         29.099          0.000 partial forces
-:FCA007:   7.ATOM                        18.818          0.000          0.000 partial forces
-:FCA008:   8.ATOM                         7.276         12.603          0.000 partial forces
-:FCA009:   9.ATOM                         2.887          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         1.208          2.092          0.000 partial forces
-:FCA011:  11.ATOM                         6.186          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         8.824          2.307          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               200.503053787  -200.503053787     0.000000000 partial forces
-:FGL002:   2.ATOM                52.910968907   -12.883708611     0.000000000 partial forces
-:FGL003:   3.ATOM               -12.627167927   -18.971701689     0.000000000 partial forces
-:FGL004:   4.ATOM                 5.587361287     0.680348278     0.000000000 partial forces
-:FGL005:   5.ATOM                -1.686953849    -3.373907699     0.000000000 partial forces
-:FGL006:   6.ATOM                19.399656030    38.799312061     0.000000000 partial forces
-:FGL007:   7.ATOM                21.729678954    10.864839477     0.000000000 partial forces
-:FGL008:   8.ATOM                 8.401837643    16.803675285     0.000000000 partial forces
-:FGL009:   9.ATOM                 3.333837184     1.666918592     0.000000000 partial forces
-:FGL010:  10.ATOM                 1.394886284     2.789772568     0.000000000 partial forces
-:FGL011:  11.ATOM                 7.142873314     3.571436657     0.000000000 partial forces
-:FGL012:  12.ATOM                10.189048138     7.401270734     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE004:  4. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.12227E+01
-:EFG001:                        EFG         =     3.45457   *10**21  V / m**2
-                               V20  TOT/SRF=     2.99174     0.11841
-                               V22  TOT/SRF=     0.70924    -1.00538
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.01804    0.00000    0.00000       -1.01804    0.00000    0.00000
-              0.00000   -2.43653    0.00000        0.00000   -2.43653    0.00000
-              0.00000    0.00000    3.45457        0.00000    0.00000    3.45457
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.41061
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11680E+01
-:EFG002:                        EFG         =     1.00114   *10**21  V / m**2
-                               V20  TOT/SRF=     0.86701    -1.15224
-                               V22  TOT/SRF=     0.19441    -0.08419
-                               V22M TOT/SRF=    -0.31376    -0.09954
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.30616   -0.31376    0.00000       -0.13146    0.00000    0.00000
-             -0.31376   -0.69498    0.00000        0.00000   -0.86968    0.00000
-              0.00000    0.00000    1.00114        0.00000    0.00000    1.00114
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5568  0.0000
-                                     -0.5568  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        29.1
-
-:ETA002:                         ASYMM. ETA =     0.73739
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11578E+01
-:EFG003:                        EFG         =     1.29807   *10**21  V / m**2
-                               V20  TOT/SRF=     1.12417    -1.06183
-                               V22  TOT/SRF=     0.30177    -0.02479
-                               V22M TOT/SRF=    -0.04991     0.01235
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.34727   -0.04991    0.00000       -0.34317    0.00000    0.00000
-             -0.04991   -0.95080    0.00000        0.00000   -0.95490    0.00000
-              0.00000    0.00000    1.29807        0.00000    0.00000    1.29807
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0821  0.0000
-                                     -0.0821  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.7
-
-:ETA003:                         ASYMM. ETA =     0.47126
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11470E+01
-:EFG004:                        EFG         =     1.47129   *10**21  V / m**2
-                               V20  TOT/SRF=     1.27418    -1.07269
-                               V22  TOT/SRF=     0.00627    -0.01081
-                               V22M TOT/SRF=    -0.08543    -0.00051
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.72938   -0.08543    0.00000       -0.64999    0.00000    0.00000
-             -0.08543   -0.74191    0.00000        0.00000   -0.82131    0.00000
-              0.00000    0.00000    1.47129        0.00000    0.00000    1.47129
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.9293  0.0000
-                                     -0.9293  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        42.9
-
-:ETA004:                         ASYMM. ETA =     0.11644
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11463E+01
-:EFG005:                        EFG         =     1.41844   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.65107     0.53800
-                               V22  TOT/SRF=     1.04255    -0.92762
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.41844    0.00000    0.00000        1.41844    0.00000    0.00000
-              0.00000   -0.66666    0.00000        0.00000   -0.66666    0.00000
-              0.00000    0.00000   -0.75179        0.00000    0.00000   -0.75179
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06002
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11310E+01
-:EFG006:                        EFG         =     0.66780   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.47561     0.60683
-                               V22  TOT/SRF=     0.39320    -1.01181
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              0.66780    0.00000    0.00000        0.66780    0.00000    0.00000
-              0.00000   -0.11861    0.00000        0.00000   -0.11861    0.00000
-              0.00000    0.00000   -0.54919        0.00000    0.00000   -0.54919
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.64478
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11510E+01
-:EFG007:                        EFG         =     1.42677   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.62745     0.53251
-                               V22  TOT/SRF=     1.06451    -0.96414
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.42677    0.00000    0.00000        1.42677    0.00000    0.00000
-              0.00000   -0.70225    0.00000        0.00000   -0.70225    0.00000
-              0.00000    0.00000   -0.72452        0.00000    0.00000   -0.72452
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01561
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11335E+01
-:EFG008:                        EFG         =     1.56833   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.69298     0.53719
-                               V22  TOT/SRF=     1.16824    -0.91870
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.56833    0.00000    0.00000        1.56833    0.00000    0.00000
-              0.00000   -0.76815    0.00000        0.00000   -0.76815    0.00000
-              0.00000    0.00000   -0.80018        0.00000    0.00000   -0.80018
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.02042
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11458E+01
-:EFG009:                        EFG         =     1.42857   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.58907     0.53550
-                               V22  TOT/SRF=     1.08847    -0.93115
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.42857    0.00000    0.00000        1.42857    0.00000    0.00000
-              0.00000   -0.74837    0.00000        0.00000   -0.74837    0.00000
-              0.00000    0.00000   -0.68020        0.00000    0.00000   -0.68020
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04772
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11455E+01
-:EFG010:                        EFG         =     1.48788   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.64546     0.53789
-                               V22  TOT/SRF=     1.11523    -0.93012
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.48788    0.00000    0.00000        1.48788    0.00000    0.00000
-              0.00000   -0.74257    0.00000        0.00000   -0.74257    0.00000
-              0.00000    0.00000   -0.74531        0.00000    0.00000   -0.74531
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00184
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11313E+01
-:EFG011:                        EFG         =     1.55083   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.69120     0.52492
-                               V22  TOT/SRF=     1.15176    -0.92697
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.55083    0.00000    0.00000        1.55083    0.00000    0.00000
-              0.00000   -0.75270    0.00000        0.00000   -0.75270    0.00000
-              0.00000    0.00000   -0.79813        0.00000    0.00000   -0.79813
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02930
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11343E+01
-:EFG012:                        EFG         =     1.34041   *10**21  V / m**2
-                               V20  TOT/SRF=     1.16083    -1.08533
-                               V22  TOT/SRF=     0.00634     0.01241
-                               V22M TOT/SRF=    -0.02790     0.00519
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.66386   -0.02790    0.00000       -0.64159    0.00000    0.00000
-             -0.02790   -0.67655    0.00000        0.00000   -0.69882    0.00000
-              0.00000    0.00000    1.34041        0.00000    0.00000    1.34041
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.7982  0.0000
-                                     -0.7982  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        38.6
-
-:ETA012:                         ASYMM. ETA =     0.04269
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11194E+01
-:EFG013:                        EFG         =     1.09082   *10**21  V / m**2
-                               V20  TOT/SRF=     0.94468    -1.10491
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.54541    0.00000    0.00000       -0.54541    0.00000    0.00000
-              0.00000   -0.54541    0.00000        0.00000   -0.54541    0.00000
-              0.00000    0.00000    1.09082        0.00000    0.00000    1.09082
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    408.919491032      0.000000000      0.000000000   -408.919491032
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM    111.016630041     30.651655727   -106.701303399      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     30.665085090     30.457400757      3.562889658      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     29.427768694     -1.045063338    -29.409206262      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      2.018584358      0.000000000      0.000000000     -2.018584358
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     83.600564660      0.000000000      0.000000000     83.600564660
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      8.324350932      0.000000000      0.000000000      8.324350932
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     31.095610596      0.000000000      0.000000000    -31.095610596
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     12.913083428      0.000000000      0.000000000     12.913083428
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      6.763857126      0.000000000      0.000000000      6.763857126
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM     19.022131952      0.000000000      0.000000000     19.022131952
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM     14.559994676     12.979718044      6.596996624      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.5397779E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.5397779E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5292420E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.5292420E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.5905933E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.5905933E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.5010971E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.5010971E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4778619E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.4778619E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4918450E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.4918450E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.4189256E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.4189256E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.5000379E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.5000379E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.4536952E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.4536952E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.4447310E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.4447310E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.4325000E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.4325000E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5546789E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.5546789E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.4605385E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.4605385E-03
-:DEN  : DENSITY INTEGRAL  =         -1615.87483460   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.70133   0.12836
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.86347  -2.70133  -1.16213 v5,v5c,v5x   0.09312   0.12836  -0.03525
-:VZERY:v0,v0c,v0x  -0.17326   0.00000  -0.17326 v5,v5c,v5x  -0.17326   0.00000  -0.17326
-:VZERX:v0,v0c,v0x  -0.26833  -0.08013  -0.18821 v5,v5c,v5x  -0.12262   0.04069  -0.16330
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.3560
-             APW+lo
-:E1_0001: E( 1)=   -0.8130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.4740
-             APW+lo
-:E1_0002: E( 1)=   -0.9160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.4610
-             APW+lo
-:E1_0003: E( 1)=   -0.9040
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.4600
-             APW+lo
-:E1_0004: E( 1)=   -0.9010
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.4580
-             APW+lo
-:E1_0005: E( 1)=   -0.8980
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.4670
-             APW+lo
-:E1_0006: E( 1)=   -0.8990
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.4660
-             APW+lo
-:E1_0007: E( 1)=   -0.9060
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.4600
-             APW+lo
-:E1_0008: E( 1)=   -0.9020
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.4590
-             APW+lo
-:E1_0009: E( 1)=   -0.8990
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.4590
-             APW+lo
-:E1_0010: E( 1)=   -0.8990
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.4550
-             APW+lo
-:E1_0011: E( 1)=   -0.8960
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.4570
-             APW+lo
-:E1_0012: E( 1)=   -0.8960
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.5421
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.4520
-             APW+lo
-:E1_0013: E( 1)=   -0.8870
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6459429   -1.5868843   -1.5868843   -1.5746110   -1.5746110
-:EIG00006:      -1.5712614   -1.5580392   -1.4459290   -1.4459290   -1.4423644
-:EIG00011:      -1.4393211   -1.4393211   -1.4132787   -1.3788385   -1.3788385
-:EIG00016:      -1.3712964   -1.3712964   -1.3698231   -1.3226077   -1.2199555
-:EIG00021:      -1.2199555   -1.2175354   -1.2090878   -1.2090878   -1.1679952
-:EIG00026:      -1.1380298   -1.1378050   -1.1378050   -1.1224268   -1.1224268
-:EIG00031:      -1.0833712   -1.0404601   -1.0404601   -1.0376623   -1.0212394
-:EIG00036:      -1.0212394   -0.9518085   -0.8728768   -0.8615798   -0.8615798
-:EIG00041:      -0.8553652   -0.8553652   -0.8470335   -0.8439300   -0.8422237
-:EIG00046:      -0.8422237   -0.8112605   -0.8112605   -0.7630915   -0.7466393
- 
-:EIG00051:      -0.7414659   -0.7414659   -0.7405798   -0.7106298   -0.7106298
-:EIG00056:      -0.6993386   -0.6726467   -0.6726467   -0.6611658   -0.6611658
-:EIG00061:      -0.6595515   -0.6585366   -0.6520447   -0.6520447   -0.6454004
-:EIG00066:      -0.6430501   -0.6430501   -0.6423093   -0.6412167   -0.6407350
-:EIG00071:      -0.6407350   -0.5657584   -0.5657584   -0.5507183   -0.5241248
-:EIG00076:      -0.5160953   -0.5160953   -0.5155391   -0.5155391   -0.5086125
-:EIG00081:      -0.5082563   -0.5051469   -0.5051469   -0.4822297   -0.4466234
-:EIG00086:      -0.4466234   -0.4374565   -0.4374565   -0.4343099   -0.4156773
-:EIG00091:      -0.4156773   -0.3912296   -0.2990743   -0.2990743   -0.2901007
-:EIG00096:      -0.2852442   -0.2852442   -0.2453775   -0.2453775   -0.2185381
- 
-:EIG00101:      -0.0835980   -0.0834186   -0.0834186   -0.0787423   -0.0787423
-:EIG00106:      -0.0236391    0.0509464    0.0565803    0.0565803    0.0644436
-:EIG00111:       0.0644436    0.0681935    0.1021614    0.1169059    0.1236884
-:EIG00116:       0.1435337    0.1435337    0.1454893    0.1471773    0.1471773
-:EIG00121:       0.1494599    0.1899540    0.1905035    0.1952553    0.1952553
-:EIG00126:       0.1966478    0.1981672    0.1981672    0.2000778    0.2000778
-:EIG00131:       0.2009008    0.2012014    0.2012014    0.2136137    0.2136137
-:EIG00136:       0.2137848    0.2142558    0.2142558    0.2144450    0.2191624
-:EIG00141:       0.2809068    0.2857118    0.2857118    0.2873948    0.2873948
-:EIG00146:       0.2876391    0.3142329    0.3142329    0.3148385    0.3155740
- 
-:EIG00151:       0.3155740    0.3165161    0.3299383    0.3342213    0.3342213
-:EIG00156:       0.3347337    0.3347337    0.3348663    0.3392171    0.3480879
-:EIG00161:       0.3585239    0.3585239    0.3595072    0.3609144    0.3609144
-:EIG00166:       0.3858004    0.3889636    0.3889636    0.3894389    0.3895167
-:EIG00171:       0.3895167    0.3897835    0.3923937    0.4078976    0.4078976
-:EIG00176:       0.4080918    0.4080918    0.4081130    0.4085502    0.4215030
-:EIG00181:       0.4254774    0.4254774    0.4288716    0.4288716    0.4300913
-:EIG00186:       0.4300913    0.4300928    0.4327415    0.4327415    0.4328984
-:EIG00191:       0.4380371    0.4392999    0.4392999    0.4408395    0.4408395
-:EIG00196:       0.4436050    0.4514278    0.4600720    0.4600720    0.4751998
- 
-:EIG00201:       0.4751998    0.4753224    0.4760630    0.4760630    0.4761187
-:EIG00206:       0.4779957    0.4779957    0.4844026    0.4844026    0.4851555
-:EIG00211:       0.4851555    0.4863187    0.4863187    0.4869082    0.4874985
-:EIG00216:       0.4875841    0.4875841    0.4881907    0.4882858    0.4882858
-:EIG00221:       0.4886702    0.4898959    0.5050310    0.5050310    0.5051370
-:EIG00226:       0.5051370    0.5052459    0.5057570    0.5072003    0.5072869
-:EIG00231:       0.5072869    0.5075868    0.5075868    0.5099852    0.5616787
-:EIG00236:       0.5699580    0.5734849    0.5734849    0.5742906    0.5742906
-:EIG00241:       0.5745904    0.6031765    0.6031765    0.6036328    0.6036424
-:EIG00246:       0.6036424    0.6054396    0.6076568    0.6084279    0.6208774
- 
-:EIG00251:       0.6209450    0.6226697    0.6226697    0.6233379    0.6233379
-:EIG00256:       0.6242855    0.6246549    0.6246549    0.6254759    0.6254759
-:EIG00261:       0.6258155    0.6313454    0.6345449    0.6345449    0.6404324
-:EIG00266:       0.6443642    0.6443642    0.6460448    0.6468662    0.6468662
-:EIG00271:       0.6474361    0.6474361    0.6506810    0.6562736    0.6562736
-:EIG00276:       0.6583181    0.6583181    0.6587534    0.6761333    0.6761333
-:EIG00281:       0.6769227    0.6776781    0.6776781    0.6790180    0.6812051
-:EIG00286:       0.6913022    0.6913022    0.6936849    0.6963855    0.6963855
-:EIG00291:       0.6985104    0.7013668    0.7047267    0.7047267    0.7065720
-:EIG00296:       0.7065720    0.7066924    0.7067589    0.7079289    0.7079289
- 
-:EIG00301:       0.7138934    0.7148563    0.7148563    0.7168042    0.7168042
-:EIG00306:       0.7171799    0.7186317    0.7186317    0.7194212    0.7207414
-:EIG00311:       0.7214010    0.7220205    0.7220205    0.7225900    0.7232454
-:EIG00316:       0.7232454    0.7235035    0.7273128    0.7273128    0.7693095
-:EIG00321:       0.7693095    0.7701384    0.7703116    0.7703116    0.7726198
-:EIG00326:       0.7727646    0.7758209    0.7758209    0.7774756    0.7781132
-:EIG00331:       0.7781132    0.7891473    0.7929858    0.7929858    0.7949684
-:EIG00336:       0.7951105    0.7951105    0.7952929    0.7954332    0.7954332
-:EIG00341:       0.7954387    0.7954787    0.7954787    0.7957953    0.7994304
-:EIG00346:       0.8114209    0.8115171    0.8117184    0.8117184    0.8118888
- 
-:EIG00351:       0.8118888    0.8121779    0.8121779    0.8144089    0.8144089
-:EIG00356:       0.8153024    0.8170232    0.8170232    0.8379877    0.8567150
-:EIG00361:       0.8644488    0.8644488    0.8655377    0.8661441    0.8661441
-:EIG00366:       0.8738612    0.8738612    0.8745788    0.8745788    0.8751717
-:EIG00371:       0.8782874    0.8795059    0.8795059    0.8796015    0.8825389
-:EIG00376:       0.8834226    0.8834226    0.8837219    0.8837219    0.8845431
-:EIG00381:       0.8870806    0.8870806    0.8873113    0.8876524    0.8877105
-:EIG00386:       0.8877105    0.8882524    0.9034114    0.9034114    0.9046988
-:EIG00391:       0.9046988    0.9050086    0.9077591    0.9077591    0.9084471
-:EIG00396:       0.9091360    0.9091889    0.9097542    0.9097542    0.9098624
- 
-:EIG00401:       0.9103273    0.9103273    0.9106868    0.9106868    0.9136672
-:EIG00406:       0.9212809    0.9239115    0.9239115    0.9288240    0.9288240
-:EIG00411:       0.9312172    0.9312172    0.9317199    0.9550996    0.9604870
-:EIG00416:       0.9604870    0.9614696    0.9619738    0.9619738    0.9650299
-:EIG00421:       0.9650299    0.9667795    0.9670053    0.9721183    0.9721183
-:EIG00426:       0.9846836    0.9882838    0.9882838    0.9884481    0.9889343
-:EIG00431:       0.9889343    0.9938760    0.9977586    0.9977586    0.9981465
-:EIG00436:       0.9987498    0.9987498    1.0001117    1.0055494    1.0055494
-:EIG00441:       1.0058437    1.0076914    1.0076914    1.0077847    1.0142890
-:EIG00446:       1.0167888    1.0167888    1.0180915    1.0188335    1.0188335
- 
-:EIG00451:       1.0257270    1.0280899    1.0280899    1.0301101    1.0350128
-:EIG00456:       1.0350128    1.0372906    1.0372906    1.0377761    1.0377761
-:EIG00461:       1.0379776    1.0421683    1.0431196    1.0434675    1.0434675
-:EIG00466:       1.0480082    1.0480082    1.0497502    1.0630495    1.0650955
-:EIG00471:       1.0653841    1.0653841    1.0662547    1.0662547    1.0704021
-:EIG00476:       1.0704021    1.0709439    1.0749466    1.0749466    1.0794267
-:EIG00481:       1.0919934    1.1333144    1.1333144    1.1338704    1.1340981
-:EIG00486:       1.1340981    1.1487084    1.1584824    1.1584824    1.1595322
-:EIG00491:       1.1607196    1.1607196    1.1621497    1.1662359    1.1662359
-:EIG00496:       1.1680737    1.1723782    1.1723782    1.1830209    1.1866760
- 
-:EIG00501:       1.1907160    1.1907160    1.1910721    1.1910721    1.1911326
-:EIG00506:       1.1947292    1.2065174    1.2065174    1.2078651    1.2101011
-:EIG00511:       1.2101011    1.2101062    1.2157074    1.2157074    1.2169247
-:EIG00516:       1.2170853    1.2171653    1.2171653    1.2188691    1.2188691
-:EIG00521:       1.2207754    1.2212892    1.2212892    1.2219678    1.2272663
-:EIG00526:       1.2272663    1.2302437    1.2304409    1.2307875    1.2307875
-:EIG00531:       1.2316661    1.2316661    1.2328780    1.2336429    1.2336429
-:EIG00536:       1.2339671    1.2339671    1.2354562    1.2362702    1.2414717
-:EIG00541:       1.2414717    1.2431606    1.2432953    1.2444134    1.2444134
-:EIG00546:       1.2448777    1.2449641    1.2449814    1.2449814    1.2457585
- 
-:EIG00551:       1.2457585    1.2466572    1.2471539    1.2471539    1.2508220
-:EIG00556:       1.2508220    1.2520960    1.2621533    1.2779913    1.2779913
-:EIG00561:       1.2805950    1.2805950    1.2806271    1.2848940    1.2867264
-:EIG00566:       1.2867672    1.2867672    1.2870344    1.2870344    1.2879496
-:EIG00571:       1.2969640    1.2999093    1.3001288    1.3001288    1.3003996
-:EIG00576:       1.3003996    1.3040687    1.3040687    1.3043318    1.3192704
-:EIG00581:       1.3194159    1.3194159    1.3198254    1.3218360    1.3218360
-:EIG00586:       1.3276583    1.3276583    1.3281542    1.3282931    1.3287709
-:EIG00591:       1.3287709    1.3288786    1.3288786    1.3352129    1.3375201
-:EIG00596:       1.3408719    1.3408719    1.3483599    1.3487224    1.3487224
- 
-:EIG00601:       1.3492345    1.3492345    1.3526403    1.3526403    1.3548555
-:EIG00606:       1.3548555    1.3551414    1.3577552    1.3591634    1.3591634
-:EIG00611:       1.3616867    1.3658820    1.3658820    1.3664634    1.3672906
-:EIG00616:       1.3672906    1.3676522    1.3677694    1.3716018    1.3718727
-:EIG00621:       1.3718727    1.3724293    1.3724293    1.3793997    1.3803997
-:EIG00626:       1.3816996    1.3816996    1.3832255    1.3832844    1.3832844
-:EIG00631:       1.3833435    1.3840331    1.3840331    1.3841293    1.3844084
-:EIG00636:       1.3844084    1.3849140    1.3849140    1.3854232    1.3863910
-:EIG00641:       1.3863910    1.3899324    1.3928910    1.3935343    1.3935343
-:EIG00646:       1.4038427    1.4038427    1.4051603    1.4206139    1.4218584
- 
-:EIG00651:       1.4326521    1.4326521    1.4334418    1.4338707    1.4338707
-:EIG00656:       1.4357963    1.4357963    1.4367976    1.4367976    1.4377528
-:EIG00661:       1.4385481    1.4390947    1.4390947    1.4396875    1.4396875
-:EIG00666:       1.4401316    1.4459338    1.4478976    1.4496708    1.4500868
-:EIG00671:       1.4500868    1.4534145    1.4534145    1.4541295    1.4545114
-:EIG00676:       1.4545114    1.4563559    1.4563559    1.4671903    1.4671903
-:EIG00681:       1.4677847    1.4678568    1.4760391    1.4760391    1.4765757
-:EIG00686:       1.4777282    1.4777282    1.4811647    1.4811647    1.4813492
-:EIG00691:       1.4816569    1.4841378    1.4866433    1.4866433    1.4933556
-:EIG00696:       1.4933556    1.4937983    1.4943801    1.4943801    1.5019465
- 
-:EIG00701:       1.5026646    1.5026646    1.5031344    1.5060265    1.5060265
-:EIG00706:       1.5065274    1.5078184    1.5078184    1.5079940    1.5079940
-:EIG00711:       1.5080765    1.5094061    1.5099185    1.5099185    1.5117767
-:EIG00716:       1.5117767    1.5139172    1.5287773    1.5287773    1.5293600
-:EIG00721:       1.5296175    1.5296175    1.5330967    1.5334247    1.5338248
-:EIG00726:       1.5338248    1.5437617    1.5494270    1.5494270    1.5499498
-:EIG00731:       1.5568639    1.5574474    1.5574474    1.5577570    1.5577570
-:EIG00736:       1.5620048    1.5620616    1.5771127    1.5771127    1.5789176
-:EIG00741:       1.5789176    1.5809940    1.5809950    1.5812893    1.5812893
-:EIG00746:       1.5815502    1.5815502    1.5851234    1.5851234    1.5857496
- 
-:EIG00751:       1.5861716    1.5866356    1.5867539    1.5867539    1.5867923
-:EIG00756:       1.5875050    1.5875050    1.5944119    1.5988556    1.6053555
-:EIG00761:       1.6053555    1.6071115    1.6071115    1.6082642    1.6083286
-:EIG00766:       1.6083286    1.6140647    1.6140647    1.6158011    1.6170427
-:EIG00771:       1.6182914    1.6187243    1.6187243    1.6209838    1.6232660
-:EIG00776:       1.6232660    1.6287932    1.6412819    1.6412819    1.6444713
-:EIG00781:       1.6445739    1.6445739    1.6456613    1.6477194    1.6477194
-:EIG00786:       1.6510960    1.6510960    1.6517110    1.6523476    1.6523476
-:EIG00791:       1.6534271    1.6534271    1.6535858    1.6536979    1.6567022
-:EIG00796:       1.6567022    1.6627230    1.6634925    1.6634925    1.6647783
- 
-:EIG00801:       1.6648669    1.6648669    1.6649717    1.6659705    1.6659705
-:EIG00806:       1.6664182    1.6664182    1.6675201    1.6676371    1.6676371
-:EIG00811:       1.6680523    1.6691428    1.6691428    1.6694322    1.6767650
-:EIG00816:       1.6775875    1.6947455    1.7002075    1.7002290    1.7002290
-:EIG00821:       1.7008873    1.7008873    1.7017496    1.7017496    1.7018165
-:EIG00826:       1.7034357    1.7034357    1.7071200    1.7084249    1.7084249
-:EIG00831:       1.7097069    1.7264849    1.7309562    1.7311969    1.7311969
-:EIG00836:       1.7316973    1.7316973    1.7440269    1.7594274    1.7594274
-:EIG00841:       1.7598496    1.7605426    1.7605426    1.7623711    1.7623711
-:EIG00846:       1.7636419    1.7650719    1.7650719    1.7654941    1.7682685
- 
-:EIG00851:       1.7690221    1.7690221    1.7748678    1.7751715    1.7751715
-:EIG00856:       1.7768362    1.7768362    1.7834779    1.7839358    1.7839358
-:EIG00861:       1.7876064    1.7877078    1.7879041    1.7879041    1.7882845
-:EIG00866:       1.7889697    1.7898363    1.7898363    1.7899707    1.7899707
-:EIG00871:       1.7902373    1.7902373    1.7932641    1.7941841    1.7941841
-:EIG00876:       1.7982599    1.7996022    1.7996022    1.8026739    1.8031626
-:EIG00881:       1.8031626    1.8065720    1.8065720    1.8077498    1.8090808
-:EIG00886:       1.8134340    1.8334338    1.8334338    1.8337957    1.8344847
-:EIG00891:       1.8344847    1.8387047    1.8401961    1.8401961    1.8417104
-:EIG00896:       1.8424095    1.8424095    1.8478167    1.8520913    1.8520913
- 
-:EIG00901:       1.8526882    1.8526882    1.8535712    1.8627291    1.8673357
-:EIG00906:       1.8673357    1.8724978    1.8724978    1.8736083    1.8761403
-:EIG00911:       1.8761403    1.8814096    1.8814096    1.8815442    1.8840177
-:EIG00916:       1.8890489    1.8890489    1.8894297    1.8904901    1.8904901
-:EIG00921:       1.8962772    1.9013806    1.9052520    1.9052520    1.9058557
-:EIG00926:       1.9058557    1.9080441    1.9083658    1.9083658    1.9089237
-:EIG00931:       1.9091275    1.9091275    1.9123760    1.9132747    1.9158959
-:EIG00936:       1.9158959    1.9235548    1.9235548    1.9275275    1.9290595
-:EIG00941:       1.9290595    1.9293640    1.9301568    1.9301568    1.9309822
-:EIG00946:       1.9309822    1.9322967    1.9326024    1.9381652    1.9381652
- 
-:EIG00951:       1.9398051    1.9405091    1.9405091    1.9466773    1.9486251
-:EIG00956:       1.9486251    1.9507550    1.9507550    1.9508168    1.9538722
-:EIG00961:       1.9554796    1.9554796    1.9563218    1.9563218    1.9566735
-:EIG00966:       1.9580035    1.9635819    1.9637978    1.9637978    1.9639328
-:EIG00971:       1.9640306    1.9640306    1.9644797    1.9682390    1.9687808
-:EIG00976:       1.9687808    1.9694845    1.9696655    1.9696655    1.9708294
-:EIG00981:       1.9708294    1.9712966    1.9715498    1.9715498    1.9721757
-:EIG00986:       1.9750686    1.9752319    1.9752319    1.9769188    1.9769188
-:EIG00991:       1.9781146    1.9781146    1.9796577    1.9799628    1.9799628
-:EIG00996:       1.9822510    1.9856871    1.9965120    1.9967113    1.9967113
- 
-:EIG01001:       2.0022858    2.0022858    2.0033696    2.0033696    2.0134536
-:EIG01006:       2.0162917    2.0162917    2.0168526    2.0232901    2.0240111
-:EIG01011:       2.0240111    2.0250905    2.0250905    2.0255612    2.0259873
-:EIG01016:       2.0269893    2.0269893    2.0269907    2.0293420    2.0293420
-:EIG01021:       2.0406800    2.0508254    2.0508254    2.0510758    2.0524851
-:EIG01026:       2.0524851    2.0525987    2.0532336    2.0532336    2.0534511
-:EIG01031:       2.0537524    2.0550119    2.0550119    2.0564331    2.0567002
-:EIG01036:       2.0567002    2.0586552    2.0586552    2.0627695    2.0641235
-:EIG01041:       2.0641235    2.0643303    2.0651713    2.0651713    2.0673393
-:EIG01046:       2.0673393    2.0690211    2.0690346    2.0690346    2.0716787
- 
-:EIG01051:       2.0776390    2.0785672    2.0785672    2.0788391    2.0788391
-:EIG01056:       2.0800341    2.0932565    2.0963286    2.0963286    2.1026000
-:EIG01061:       2.1030945    2.1030945    2.1078407    2.1116149    2.1116149
-:EIG01066:       2.1121697    2.1130146    2.1130146    2.1133787    2.1144055
-:EIG01071:       2.1154685    2.1154685    2.1178054    2.1178054    2.1181647
-:EIG01076:       2.1185033    2.1185033    2.1196648    2.1216848    2.1216848
-:EIG01081:       2.1227872    2.1227872    2.1231151    2.1232943    2.1235630
-:EIG01086:       2.1235630    2.1322873    2.1471821    2.1471821    2.1531508
-:EIG01091:       2.1589386    2.1589386    2.1592112    2.1592623    2.1592623
-:EIG01096:       2.1593614    2.1628296    2.1628296    2.1629349    2.1632161
- 
-:EIG01101:       2.1633767    2.1633767    2.1636053    2.1636053    2.1637232
-:EIG01106:       2.1654255    2.1654255    2.1657486    2.1657617    2.1657617
-:EIG01111:       2.1662248    2.1662248    2.1666952    2.1704388    2.1704388
-:EIG01116:       2.1719803    2.1740089    2.1753699    2.1753699    2.1764047
-:EIG01121:       2.1767192    2.1767192    2.1828622    2.1828622    2.1832763
-:EIG01126:       2.1853203    2.1867270    2.1867270    2.1869772    2.1877736
-:EIG01131:       2.1877736    2.1884826    2.1884826    2.1887024    2.1894808
-:EIG01136:       2.1894808    2.1899080    2.1945861    2.1952965    2.1952965
-:EIG01141:       2.1976044    2.1990566    2.1990566    2.1999584    2.2042706
-:EIG01146:       2.2042706    2.2051954    2.2054174    2.2054174    2.2062372
- 
-:EIG01151:       2.2101057    2.2104692    2.2104692    2.2112682    2.2112682
-:EIG01156:       2.2113516    2.2113516    2.2115159    2.2115332    2.2133924
-:EIG01161:       2.2134504    2.2134504    2.2140899    2.2152277    2.2152277
-:EIG01166:       2.2165897    2.2192058    2.2193900    2.2193900    2.2207278
-:EIG01171:       2.2207278    2.2224985    2.2224985    2.2241166    2.2241166
-:EIG01176:       2.2249232    2.2249232    2.2253096    2.2256297    2.2259696
-:EIG01181:       2.2265535    2.2265535    2.2283742    2.2283742    2.2288402
-:EIG01186:       2.2296422    2.2303598    2.2305518    2.2306124    2.2306124
-:EIG01191:       2.2427584    2.2427584    2.2483182    2.2483182    2.2497980
-:EIG01196:       2.2500030    2.2500895    2.2500895    2.2521081    2.2521081
- 
-:EIG01201:       2.2529319    2.2534681    2.2534681    2.2544159    2.2569124
-:EIG01206:       2.2570424    2.2570424    2.2573448    2.2606252    2.2606252
-:EIG01211:       2.2785752    2.2785752    2.2789267    2.2789267    2.2791226
-:EIG01216:       2.2812482    2.2938300    2.3083302    2.3083302    2.3084562
-:EIG01221:       2.3112552    2.3112552    2.3353624    2.3449956    2.3449956
-:EIG01226:       2.3485228    2.3485228    2.3486246    2.3507475    2.3522915
-:EIG01231:       2.3522915    2.3547493    2.3547493    2.3548015    2.3550211
-:EIG01236:       2.3612862    2.3615260    2.3615260    2.3626864    2.3626864
-:EIG01241:       2.3657602    2.3844568    2.3844568    2.3861937    2.3861937
-:EIG01246:       2.3863386    2.3902538    2.3902655    2.3902655    2.3966948
- 
-:EIG01251:       2.3966948    2.3988552    2.4004395    2.4004395    2.4009032
-:EIG01256:       2.4009032    2.4011554    2.4020563    2.4020563    2.4021855
-:EIG01261:       2.4021872    2.4026175    2.4040769    2.4040769    2.4066143
-:EIG01266:       2.4066143    2.4113310    2.4115270    2.4116920    2.4116920
-:EIG01271:       2.4149059    2.4149059    2.4199854    2.4199854    2.4202276
-:EIG01276:       2.4206387    2.4206387    2.4207314    2.4210033    2.4218434
-:EIG01281:       2.4222075    2.4222075    2.4240133    2.4240133    2.4243615
-:EIG01286:       2.4246646    2.4246646    2.4260083    2.4260445    2.4260445
-:EIG01291:       2.4279676    2.4279676    2.4280137    2.4295574    2.4295574
-:EIG01296:       2.4353198    2.4365131    2.4431236    2.4431720    2.4431720
- 
-:EIG01301:       2.4442910    2.4442910    2.4446047    2.4446047    2.4448401
-:EIG01306:       2.4451703    2.4451703    2.4485590    2.4524587    2.4524587
-:EIG01311:       2.4576718    2.4592025    2.4592025    2.4595745    2.4600211
-:EIG01316:       2.4600211    2.4641218    2.4646321    2.4646321    2.4653672
-:EIG01321:       2.4732372    2.4732372    2.4732953    2.4732953    2.4742814
-:EIG01326:       2.4742929    2.4742929    2.4749337    2.4749337    2.4749677
-:EIG01331:       2.4759970    2.4759970    2.4765727    2.4799407    2.4808197
-:EIG01336:       2.4868557    2.4882822    2.4882822    2.4903466    2.4913648
-:EIG01341:       2.4913648    2.4931122    2.4931122    2.4976801
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.434310   -0.389583  2.00000000
-:BAN00090:  90   -0.419826   -0.380550  2.00000000
-:BAN00091:  91   -0.415677   -0.372805  2.00000000
-:BAN00092:  92   -0.391230   -0.359365  2.00000000
-:BAN00093:  93   -0.363043   -0.299074  2.00000000
-:BAN00094:  94   -0.362436   -0.299074  2.00000000
-:BAN00095:  95   -0.355610   -0.290101  2.00000000
-:BAN00096:  96   -0.323105   -0.285153  2.00000000
-:BAN00097:  97   -0.285244   -0.258949  2.00000000
-:BAN00098:  98   -0.260853   -0.245378  1.76376788
-:BAN00099:  99   -0.251756   -0.245378  0.23623209
-:BAN00100: 100   -0.219848   -0.183659  0.00000000
-:BAN00101: 101   -0.143940   -0.083598  0.00000000
-:BAN00102: 102   -0.084228   -0.058608  0.00000000
-:BAN00103: 103   -0.083419   -0.046287  0.00000000
-:BAN00104: 104   -0.078742   -0.030775  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2512731270
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     2.114221
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.7152 1.3734 0.0219 0.0031 0.3987 0.5107 0.4644 0.0029 0.0050 0.0031 0.0010 0.0101
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.7152 -1.1722    1.3734 -0.6301    0.0219 -0.7886    0.0031 -0.8200
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             3.08286    -2.49719    -0.58569       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.954723
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6455 1.2722 0.0321 0.0043 0.4611 0.4785 0.3327 0.0031 0.0113 0.0118 0.0024 0.0031
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6455 -1.2679    1.2722 -0.7321    0.0321 -0.7219    0.0043 -0.8249
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.86511    -0.52491    -2.75947     4.62458       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.969068
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6482 1.2865 0.0299 0.0041 0.4647 0.4832 0.3385 0.0031 0.0107 0.0110 0.0021 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6482 -1.2532    1.2865 -0.7107    0.0299 -0.7478    0.0041 -0.8429
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.81657    -0.12482    -2.73653     4.55308       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.972787
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6462 1.2922 0.0302 0.0041 0.4761 0.4788 0.3373 0.0031 0.0110 0.0110 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6462 -1.2487    1.2922 -0.7037    0.0302 -0.7390    0.0041 -0.8368
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.28609    -0.22531    -2.42722     4.71330       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.960843
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6460 1.2800 0.0302 0.0041 0.3262 0.4744 0.4794 0.0093 0.0051 0.0023 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6460 -1.2482    1.2800 -0.7072    0.0302 -0.7373    0.0041 -0.8343
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             5.05352    -2.41293    -2.64062       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.934853
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6418 1.2585 0.0300 0.0041 0.3139 0.4646 0.4800 0.0085 0.0051 0.0023 0.0023 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6418 -1.2409    1.2585 -0.7040    0.0300 -0.7518    0.0041 -0.8427
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             5.26211    -2.23378    -3.02833       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.965397
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6450 1.2852 0.0306 0.0043 0.3272 0.4790 0.4788 0.0088 0.0053 0.0026 0.0024 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6450 -1.2561    1.2852 -0.7138    0.0306 -0.7456    0.0043 -0.8385
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             5.08669    -2.54910    -2.53758       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.962229
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6450 1.2829 0.0299 0.0041 0.3260 0.4775 0.4797 0.0089 0.0051 0.0023 0.0022 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6450 -1.2379    1.2829 -0.6950    0.0299 -0.7307    0.0041 -0.8285
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             5.11069    -2.50313    -2.60757       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.965172
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6454 1.2852 0.0301 0.0041 0.3297 0.4793 0.4759 0.0093 0.0051 0.0023 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6454 -1.2491    1.2852 -0.7054    0.0301 -0.7409    0.0041 -0.8372
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.95143    -2.55984    -2.39158       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.969778
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6455 1.2896 0.0301 0.0041 0.3314 0.4789 0.4795 0.0093 0.0051 0.0023 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6455 -1.2489    1.2896 -0.7045    0.0301 -0.7401    0.0041 -0.8359
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.95753    -2.46773    -2.48981       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.969753
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.2897 0.0299 0.0041 0.3308 0.4784 0.4807 0.0087 0.0051 0.0023 0.0021 0.0111
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6458 -1.2345    1.2897 -0.6899    0.0299 -0.7297    0.0041 -0.8279
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.98772    -2.43465    -2.55305       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.957636
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6446 1.2783 0.0302 0.0041 0.4774 0.4787 0.3223 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6446 -1.2391    1.2783 -0.6973    0.0302 -0.7294    0.0041 -0.8267
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.56930    -0.05867    -2.63304     5.20236       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.923005
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6420 1.2462 0.0301 0.0041 0.2951 0.9511 0.0000 0.0031 0.0223 0.0051 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6420 -1.2278    1.2462 -0.6956    0.0301 -0.7211    0.0041 -0.8207
-:VZZ013: EFG INSIDE SPHERE  13 =     5.995594      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999998
- 
-:SUM  : SUM OF EIGENVALUES =        -169.844875884
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    237.379762192      0.000000000      0.000000000    237.379762192
-
-:1S 001: 1S                 -19.879025651 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     41.792162777    -16.033082822     38.594366491      0.000000000
-
-:1S 002: 1S                 -19.689263591 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     25.567238345    -25.539349432     -1.193862291      0.000000000
-
-:1S 003: 1S                 -19.691083166 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.462903550     -0.808428478     13.438609132      0.000000000
-
-:1S 004: 1S                 -19.670032641 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      0.721629995      0.000000000      0.000000000     -0.721629995
-
-:1S 005: 1S                 -19.669021350 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     25.260180358      0.000000000      0.000000000    -25.260180358
-
-:1S 006: 1S                 -19.631487016 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.622367443      0.000000000      0.000000000     -1.622367443
-
-:1S 007: 1S                 -19.666238404 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      9.983124687      0.000000000      0.000000000      9.983124687
-
-:1S 008: 1S                 -19.655993251 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.194179819      0.000000000      0.000000000     -6.194179819
-
-:1S 009: 1S                 -19.667065115 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      2.053485294      0.000000000      0.000000000     -2.053485294
-
-:1S 010: 1S                 -19.665964128 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      7.339725021      0.000000000      0.000000000     -7.339725021
-
-:1S 011: 1S                 -19.653127513 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.653313326     -4.236037270     -3.743786827      0.000000000
-
-:1S 012: 1S                 -19.652342659 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.633016648 Ry
-:CINT Core integral, Spin Up atom    1      1.99975951
-:CINT Core integral, Spin Up atom    2      1.99975203
-:CINT Core integral, Spin Up atom    3      1.99975266
-:CINT Core integral, Spin Up atom    4      1.99975210
-:CINT Core integral, Spin Up atom    5      1.99975208
-:CINT Core integral, Spin Up atom    6      1.99975085
-:CINT Core integral, Spin Up atom    7      1.99975168
-:CINT Core integral, Spin Up atom    8      1.99975204
-:CINT Core integral, Spin Up atom    9      1.99975200
-:CINT Core integral, Spin Up atom   10      1.99975195
-:CINT Core integral, Spin Up atom   11      1.99975201
-:CINT Core integral, Spin Up atom   12      1.99975181
-:CINT Core integral, Spin Up atom   13      1.99975154
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        5.258406        0.000000      122.795268      128.053674
-:RTO002:   2        4.603514        0.000000      122.688780      127.292294
-:RTO003:   3        4.628236        0.000000      122.700214      127.328450
-:RTO004:   4        4.605657        0.000000      122.691010      127.296667
-:RTO005:   5        4.604556        0.000000      122.690752      127.295308
-:RTO006:   6        4.564426        0.000000      122.669357      127.233783
-:RTO007:   7        4.594006        0.000000      122.683852      127.277858
-:RTO008:   8        4.596164        0.000000      122.690736      127.286901
-:RTO009:   9        4.598775        0.000000      122.689482      127.288257
-:RTO010:  10        4.599441        0.000000      122.688700      127.288141
-:RTO011:  11        4.601434        0.000000      122.690080      127.291514
-:RTO012:  12        4.591344        0.000000      122.686579      127.277923
-:RTO013:  13        4.569981        0.000000      122.682777      127.252758
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4249637
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        4.1139809
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9544752
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9688199
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9725391
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9605949
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9346036
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9651480
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9619830
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9649257
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9695307
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9695046
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9573882
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9227568
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98787
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   98.3111578
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8105029
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0044763
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9899447
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0031556
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0034685
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0293718
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0130991
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0044876
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0054267
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0065459
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0050985
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0091954
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0142068
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.3628660
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0917654
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0677030
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0770119
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0848503
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.1374258
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0911380
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0853411
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0838796
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0818706
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0803921
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0933545
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.1309727
-
-:DIS  :  CHARGE DISTANCE       ( 0.3628660 for atom    1 spin 1)      0.1047607
-:BIG check (qbig,qrms,qtot)    0.121D+00   0.883D-01   0.105D+00
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           3        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.93405 DISTAN  1.099E+01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.36629 DISTAN  1.806E+00 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  1.0000E+00  5.8294E-01  1.0000E+00
-:INFO :  Number of Memory Steps    3 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.283233E+00   0.000000E+00   7.551925E-01   2.998316E+00   5.281508E+00   0.000000E+00
-   2   7.318676E-16   0.000000E+00   7.550323E-01   1.369941E-03   1.653209E-03   0.000000E+00
-   3   2.508007E-04   0.000000E+00   7.732592E-01   3.135691E-04   3.227209E-04   0.000000E+00
- 
-:INFO : <Y>/<S>   0.121D+01  0.131D+01
-:INFO :   Ratio Explained   4.389E-02
-Expected diagonalization  2.2267E-04  9.0682E-04
-:INFO :  Singular value   5.282E+00 Weight   1.000E+00 Projections   2.185E+01  6.924E-01
-:INFO :  Singular value   1.654E-03 Weight   7.688E-01 Projections   1.660E+01  4.698E+01
-:INFO :  Singular value   3.226E-04 Weight   1.124E-01 Projections  -3.945E+01 -1.008E+01
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    54.19  1.151E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    53.73  1.567E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.124D+00  0.200D+00  0.200D+00  0.124D+00
-:DIRM :  MEMORY 3/8 RESCALE   3.89 RED 0.392 PRED 0.583 NEXT 0.751 COND 1.66E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       3.34
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.163E+00 |PRATT|= 2.107E+00 ANGLE=  17.0 DEGREES
-:DIRQ :  |MSR1|= 9.703E-01 |PRATT|= 2.433E+00 ANGLE=  42.9 DEGREES
-:DIR  :  |MSR1|= 1.515E+00 |PRATT|= 3.219E+00 ANGLE=  33.3 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 9.07E-04  GREED: 0.124  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   97.8835419
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8749256
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0078702
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9988600
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0109989
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0089849
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0247873
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0179982
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0096481
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0115547
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0135067
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0119593
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0133358
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0099745
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.34594303
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM        171.540          0.000          0.000       -171.540 partial forces
-:FOR002:   2.ATOM         69.658         14.619        -68.107          0.000 partial forces
-:FOR003:   3.ATOM          5.459          4.918          2.369          0.000 partial forces
-:FOR004:   4.ATOM         16.078         -1.853        -15.971          0.000 partial forces
-:FOR005:   5.ATOM          2.740          0.000          0.000         -2.740 partial forces
-:FOR006:   6.ATOM         58.340          0.000          0.000         58.340 partial forces
-:FOR007:   7.ATOM          6.702          0.000          0.000          6.702 partial forces
-:FOR008:   8.ATOM         21.112          0.000          0.000        -21.112 partial forces
-:FOR009:   9.ATOM          6.719          0.000          0.000          6.719 partial forces
-:FOR010:  10.ATOM          4.710          0.000          0.000          4.710 partial forces
-:FOR011:  11.ATOM         11.682          0.000          0.000         11.682 partial forces
-:FOR012:  12.ATOM          9.197          8.744          2.853          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -85.770        148.558          0.000 partial forces
-:FCA002:   2.ATOM                        14.619        -68.107          0.000 partial forces
-:FCA003:   3.ATOM                         4.918          2.369          0.000 partial forces
-:FCA004:   4.ATOM                        -1.853        -15.971          0.000 partial forces
-:FCA005:   5.ATOM                        -1.370         -2.373          0.000 partial forces
-:FCA006:   6.ATOM                        29.170         50.524          0.000 partial forces
-:FCA007:   7.ATOM                         6.702          0.000          0.000 partial forces
-:FCA008:   8.ATOM                       -10.556        -18.284          0.000 partial forces
-:FCA009:   9.ATOM                         6.719          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         2.355          4.079          0.000 partial forces
-:FCA011:  11.ATOM                        11.682          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         8.744          2.853          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -99.038508622    99.038508622     0.000000000 partial forces
-:FGL002:   2.ATOM                16.880074004   -59.666899906     0.000000000 partial forces
-:FGL003:   3.ATOM                 5.678876513     5.208465623     0.000000000 partial forces
-:FGL004:   4.ATOM                -2.140227998   -17.040711129     0.000000000 partial forces
-:FGL005:   5.ATOM                -1.582063494    -3.164126989     0.000000000 partial forces
-:FGL006:   6.ATOM                33.682836581    67.365673163     0.000000000 partial forces
-:FGL007:   7.ATOM                 7.738783943     3.869391971     0.000000000 partial forces
-:FGL008:   8.ATOM               -12.189299423   -24.378598846     0.000000000 partial forces
-:FGL009:   9.ATOM                 7.758321615     3.879160807     0.000000000 partial forces
-:FGL010:  10.ATOM                 2.719534445     5.439068890     0.000000000 partial forces
-:FGL011:  11.ATOM                13.489681573     6.744840786     0.000000000 partial forces
-:FGL012:  12.ATOM                10.096332897     7.901376246     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE005:  5. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.10198E+01
-:EFG001:                        EFG         =     2.81511   *10**21  V / m**2
-                               V20  TOT/SRF=     2.43796     0.03753
-                               V22  TOT/SRF=     1.16770    -0.91082
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.23986    0.00000    0.00000       -0.23986    0.00000    0.00000
-              0.00000   -2.57526    0.00000        0.00000   -2.57526    0.00000
-              0.00000    0.00000    2.81511        0.00000    0.00000    2.81511
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.82959
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.10831E+01
-:EFG002:                        EFG         =     1.81204   *10**21  V / m**2
-                               V20  TOT/SRF=     1.56928    -0.97701
-                               V22  TOT/SRF=     0.25973    -0.08687
-                               V22M TOT/SRF=    -0.31999    -0.02626
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.64629   -0.31999    0.00000       -0.49389    0.00000    0.00000
-             -0.31999   -1.16575    0.00000        0.00000   -1.31816    0.00000
-              0.00000    0.00000    1.81204        0.00000    0.00000    1.81204
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.4763  0.0000
-                                     -0.4763  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        25.5
-
-:ETA002:                         ASYMM. ETA =     0.45488
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11209E+01
-:EFG003:                        EFG         =     2.01512   *10**21  V / m**2
-                               V20  TOT/SRF=     1.74514    -0.93014
-                               V22  TOT/SRF=     0.34855    -0.02847
-                               V22M TOT/SRF=    -0.04873     0.03355
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.65901   -0.04873    0.00000       -0.65562    0.00000    0.00000
-             -0.04873   -1.35611    0.00000        0.00000   -1.35950    0.00000
-              0.00000    0.00000    2.01512        0.00000    0.00000    2.01512
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0696  0.0000
-                                     -0.0696  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.0
-
-:ETA003:                         ASYMM. ETA =     0.34930
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11341E+01
-:EFG004:                        EFG         =     2.19761   *10**21  V / m**2
-                               V20  TOT/SRF=     1.90319    -0.94495
-                               V22  TOT/SRF=     0.02074    -0.01101
-                               V22M TOT/SRF=    -0.11039     0.00913
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.07807   -0.11039    0.00000       -0.98648    0.00000    0.00000
-             -0.11039   -1.11954    0.00000        0.00000   -1.21113    0.00000
-              0.00000    0.00000    2.19761        0.00000    0.00000    2.19761
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8297  0.0000
-                                     -0.8297  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        39.7
-
-:ETA004:                         ASYMM. ETA =     0.10222
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11387E+01
-:EFG005:                        EFG         =     2.22317   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.00776     0.47697
-                               V22  TOT/SRF=     1.64134    -0.80542
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.22317    0.00000    0.00000        2.22317    0.00000    0.00000
-              0.00000   -1.05951    0.00000        0.00000   -1.05951    0.00000
-              0.00000    0.00000   -1.16366        0.00000    0.00000   -1.16366
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.04685
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.10920E+01
-:EFG006:                        EFG         =     1.64589   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.97862     0.48524
-                               V22  TOT/SRF=     1.08088    -0.88695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.64589    0.00000    0.00000        1.64589    0.00000    0.00000
-              0.00000   -0.51587    0.00000        0.00000   -0.51587    0.00000
-              0.00000    0.00000   -1.13001        0.00000    0.00000   -1.13001
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.37314
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11250E+01
-:EFG007:                        EFG         =     2.24594   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.98821     0.45153
-                               V22  TOT/SRF=     1.67540    -0.84508
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.24594    0.00000    0.00000        2.24594    0.00000    0.00000
-              0.00000   -1.10486    0.00000        0.00000   -1.10486    0.00000
-              0.00000    0.00000   -1.14108        0.00000    0.00000   -1.14108
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01613
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11299E+01
-:EFG008:                        EFG         =     2.37691   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.05529     0.47226
-                               V22  TOT/SRF=     1.76764    -0.80472
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.37691    0.00000    0.00000        2.37691    0.00000    0.00000
-              0.00000   -1.15837    0.00000        0.00000   -1.15837    0.00000
-              0.00000    0.00000   -1.21854        0.00000    0.00000   -1.21854
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.02532
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11360E+01
-:EFG009:                        EFG         =     2.20869   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.91789     0.46792
-                               V22  TOT/SRF=     1.67875    -0.81578
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.20869    0.00000    0.00000        2.20869    0.00000    0.00000
-              0.00000   -1.14880    0.00000        0.00000   -1.14880    0.00000
-              0.00000    0.00000   -1.05989        0.00000    0.00000   -1.05989
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04025
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11368E+01
-:EFG010:                        EFG         =     2.25964   *10**21  V / m**2
-                               V20  TOT/SRF=    -0.97785     0.47563
-                               V22  TOT/SRF=     1.69508    -0.81365
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.25964    0.00000    0.00000        2.25964    0.00000    0.00000
-              0.00000   -1.13052    0.00000        0.00000   -1.13052    0.00000
-              0.00000    0.00000   -1.12912        0.00000    0.00000   -1.12912
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00062
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11439E+01
-:EFG011:                        EFG         =     2.32429   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.02637     0.47043
-                               V22  TOT/SRF=     1.73172    -0.81402
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.32429    0.00000    0.00000        2.32429    0.00000    0.00000
-              0.00000   -1.13914    0.00000        0.00000   -1.13914    0.00000
-              0.00000    0.00000   -1.18515        0.00000    0.00000   -1.18515
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.01979
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11367E+01
-:EFG012:                        EFG         =     2.17988   *10**21  V / m**2
-                               V20  TOT/SRF=     1.88784    -0.94799
-                               V22  TOT/SRF=     0.01583     0.01450
-                               V22M TOT/SRF=    -0.03778     0.00139
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.07411   -0.03778    0.00000       -1.04898    0.00000    0.00000
-             -0.03778   -1.10578    0.00000        0.00000   -1.13091    0.00000
-              0.00000    0.00000    2.17988        0.00000    0.00000    2.17988
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.6652  0.0000
-                                     -0.6652  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        33.6
-
-:ETA012:                         ASYMM. ETA =     0.03758
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11483E+01
-:EFG013:                        EFG         =     2.15238   *10**21  V / m**2
-                               V20  TOT/SRF=     1.86401    -0.94543
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.07619    0.00000    0.00000       -1.07619    0.00000    0.00000
-              0.00000   -1.07619    0.00000        0.00000   -1.07619    0.00000
-              0.00000    0.00000    2.15238        0.00000    0.00000    2.15238
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    182.406094630      0.000000000      0.000000000   -182.406094630
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM    177.974462540   -142.120457592    107.129290347      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     58.664939714    -31.239599307     49.655438643      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     20.142309861    -19.316213672      5.709337607      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      3.733865242      0.000000000      0.000000000      3.733865242
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     71.891578837      0.000000000      0.000000000    -71.891578837
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM     66.834028314      0.000000000      0.000000000    -66.834028314
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     84.169379621      0.000000000      0.000000000    -84.169379621
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM      3.803255555      0.000000000      0.000000000      3.803255555
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      6.122941231      0.000000000      0.000000000      6.122941231
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM     24.486906401      0.000000000      0.000000000    -24.486906401
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM     25.910326891    -23.745450641    -10.368153811      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.7534113E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.7534113E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.6725721E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.6725721E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6859507E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.6859507E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.6492680E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.6492680E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.6486913E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.6486913E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.6716489E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.6716489E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.6263359E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.6263359E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.6561405E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.6561405E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.6373685E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.6373685E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.6385470E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.6385470E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.6308787E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.6308787E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.6790688E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.6790688E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.6485027E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.6485027E-03
-:DEN  : DENSITY INTEGRAL  =         -1624.26730334   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.64114   0.12505
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.79019  -2.64114  -1.14905 v5,v5c,v5x   0.08874   0.12505  -0.03631
-:VZERY:v0,v0c,v0x  -0.17452   0.00000  -0.17452 v5,v5c,v5x  -0.17452   0.00000  -0.17452
-:VZERX:v0,v0c,v0x  -0.27761  -0.08920  -0.18841 v5,v5c,v5x  -0.11646   0.04777  -0.16424
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1720
-             APW+lo
-:E1_0001: E( 1)=   -0.6300
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2680
-             APW+lo
-:E1_0002: E( 1)=   -0.7320
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2530
-             APW+lo
-:E1_0003: E( 1)=   -0.7110
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2490
-             APW+lo
-:E1_0004: E( 1)=   -0.7040
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2480
-             APW+lo
-:E1_0005: E( 1)=   -0.7070
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2410
-             APW+lo
-:E1_0006: E( 1)=   -0.7040
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2560
-             APW+lo
-:E1_0007: E( 1)=   -0.7140
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2380
-             APW+lo
-:E1_0008: E( 1)=   -0.6950
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2490
-             APW+lo
-:E1_0009: E( 1)=   -0.7050
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2490
-             APW+lo
-:E1_0010: E( 1)=   -0.7050
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2340
-             APW+lo
-:E1_0011: E( 1)=   -0.6900
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2390
-             APW+lo
-:E1_0012: E( 1)=   -0.6970
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4513
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2280
-             APW+lo
-:E1_0013: E( 1)=   -0.6960
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6316058   -1.5742183   -1.5680725   -1.5680725   -1.5486175
-:EIG00006:      -1.5486175   -1.5012558   -1.4211990   -1.4202122   -1.4202122
-:EIG00011:      -1.4148791   -1.4148791   -1.3998378   -1.3535497   -1.3474096
-:EIG00016:      -1.3474096   -1.3351027   -1.3351027   -1.2729468   -1.1987097
-:EIG00021:      -1.1987097   -1.1856012   -1.1770449   -1.1770449   -1.1464434
-:EIG00026:      -1.1108601   -1.1108601   -1.1106570   -1.0959068   -1.0959068
-:EIG00031:      -1.0559998   -1.0108334   -1.0108334   -1.0104233   -0.9847182
-:EIG00036:      -0.9847182   -0.9082590   -0.8400012   -0.8361586   -0.8361586
-:EIG00041:      -0.8326474   -0.8309278   -0.8309278   -0.8136003   -0.8133238
-:EIG00046:      -0.8133238   -0.7849204   -0.7849204   -0.7387619   -0.7237876
- 
-:EIG00051:      -0.7121057   -0.7090928   -0.7090928   -0.6870827   -0.6870827
-:EIG00056:      -0.6676913   -0.6629903   -0.6615337   -0.6615337   -0.6426508
-:EIG00061:      -0.6426508   -0.6298253   -0.6298253   -0.6272275   -0.6243160
-:EIG00066:      -0.6156634   -0.6156634   -0.6107014   -0.6107014   -0.6019956
-:EIG00071:      -0.5958672   -0.5398832   -0.5398832   -0.4943318   -0.4939042
-:EIG00076:      -0.4939042   -0.4919871   -0.4897440   -0.4897440   -0.4843044
-:EIG00081:      -0.4843044   -0.4807035   -0.4754756   -0.4295649   -0.4227515
-:EIG00086:      -0.4227515   -0.4116990   -0.4116990   -0.4075387   -0.3895572
-:EIG00091:      -0.3895572   -0.3564565   -0.2820532   -0.2820532   -0.2671380
-:EIG00096:      -0.2596109   -0.2596109   -0.1726659   -0.0814766   -0.0814766
- 
-:EIG00101:      -0.0714965   -0.0714965   -0.0598887   -0.0520013   -0.0520013
-:EIG00106:      -0.0034582    0.0492211    0.0731628    0.0731628    0.0752720
-:EIG00111:       0.0923364    0.0923364    0.0979872    0.1084826    0.1354769
-:EIG00116:       0.1356445    0.1393358    0.1393358    0.1498839    0.1498839
-:EIG00121:       0.1641535    0.1836337    0.1895771    0.1917860    0.1917860
-:EIG00126:       0.1972487    0.1972487    0.2035868    0.2041551    0.2048143
-:EIG00131:       0.2048143    0.2066972    0.2066972    0.2072715    0.2097475
-:EIG00136:       0.2155460    0.2163467    0.2163467    0.2304289    0.2304289
-:EIG00141:       0.2767336    0.2785738    0.2785738    0.2829575    0.2829575
-:EIG00146:       0.2863095    0.3046018    0.3058697    0.3058697    0.3095150
- 
-:EIG00151:       0.3095150    0.3137246    0.3336040    0.3343853    0.3343853
-:EIG00156:       0.3368712    0.3368712    0.3392701    0.3425820    0.3669991
-:EIG00161:       0.3672414    0.3677627    0.3677627    0.3846397    0.3853432
-:EIG00166:       0.3855807    0.3855807    0.3863910    0.3863910    0.3915019
-:EIG00171:       0.3915019    0.3936826    0.3996205    0.3997358    0.3997358
-:EIG00176:       0.3999407    0.3999407    0.4004041    0.4036835    0.4295225
-:EIG00181:       0.4306534    0.4306534    0.4308666    0.4318541    0.4318541
-:EIG00186:       0.4331878    0.4331878    0.4360283    0.4360283    0.4387049
-:EIG00191:       0.4405171    0.4405171    0.4430415    0.4466685    0.4466685
-:EIG00196:       0.4514897    0.4698571    0.4698710    0.4698710    0.4702069
- 
-:EIG00201:       0.4702069    0.4715664    0.4717447    0.4789812    0.4789812
-:EIG00206:       0.4804528    0.4816692    0.4816692    0.4839628    0.4846113
-:EIG00211:       0.4846113    0.4847009    0.4857248    0.4857248    0.4899746
-:EIG00216:       0.4905890    0.4905890    0.4922179    0.4963686    0.4963686
-:EIG00221:       0.4965438    0.4966828    0.4966828    0.4970092    0.4999144
-:EIG00226:       0.5007535    0.5007535    0.5019006    0.5019006    0.5072736
-:EIG00231:       0.5072736    0.5124294    0.5159745    0.5159745    0.5586313
-:EIG00236:       0.5675885    0.5685241    0.5685241    0.5691272    0.5691272
-:EIG00241:       0.5693793    0.5967325    0.5968745    0.5968745    0.5974490
-:EIG00246:       0.5974490    0.5995731    0.6165928    0.6173125    0.6177289
- 
-:EIG00251:       0.6178567    0.6178567    0.6183998    0.6183998    0.6283181
-:EIG00256:       0.6283181    0.6329020    0.6334779    0.6366811    0.6366811
-:EIG00261:       0.6417039    0.6428855    0.6445655    0.6445655    0.6467521
-:EIG00266:       0.6478902    0.6501231    0.6501231    0.6553171    0.6553171
-:EIG00271:       0.6570459    0.6662382    0.6662382    0.6678130    0.6686765
-:EIG00276:       0.6686765    0.6731283    0.6735066    0.6735066    0.6781546
-:EIG00281:       0.6781546    0.6833960    0.6833960    0.6834181    0.6885381
-:EIG00286:       0.6905943    0.6905943    0.6961732    0.6986105    0.6986105
-:EIG00291:       0.6999785    0.7073505    0.7089045    0.7089045    0.7090566
-:EIG00296:       0.7096126    0.7096126    0.7145700    0.7145700    0.7150255
- 
-:EIG00301:       0.7168489    0.7168489    0.7174647    0.7195877    0.7195877
-:EIG00306:       0.7213008    0.7222184    0.7222184    0.7274254    0.7284465
-:EIG00311:       0.7296460    0.7296460    0.7311427    0.7396191    0.7396191
-:EIG00316:       0.7448342    0.7609430    0.7609430    0.7610304    0.7655350
-:EIG00321:       0.7660178    0.7660178    0.7685939    0.7685939    0.7704983
-:EIG00326:       0.7704983    0.7718505    0.7749682    0.7750691    0.7755978
-:EIG00331:       0.7755978    0.7858190    0.7858190    0.7860744    0.7860744
-:EIG00336:       0.7861261    0.7864252    0.7876038    0.7876629    0.7876629
-:EIG00341:       0.7893912    0.7893912    0.7899246    0.8039671    0.8039671
-:EIG00346:       0.8042529    0.8044176    0.8064801    0.8064801    0.8093070
- 
-:EIG00351:       0.8130515    0.8135227    0.8142966    0.8142966    0.8199731
-:EIG00356:       0.8199731    0.8356691    0.8572245    0.8572245    0.8573798
-:EIG00361:       0.8574325    0.8574325    0.8602204    0.8606785    0.8606785
-:EIG00366:       0.8745391    0.8745391    0.8757826    0.8770532    0.8774858
-:EIG00371:       0.8774858    0.8781048    0.8781048    0.8781373    0.8806305
-:EIG00376:       0.8806305    0.8816403    0.8818032    0.8845731    0.8845731
-:EIG00381:       0.8874089    0.8894393    0.8902792    0.8902792    0.8938787
-:EIG00386:       0.9005707    0.9009556    0.9009556    0.9017896    0.9017896
-:EIG00391:       0.9044196    0.9044196    0.9048635    0.9051121    0.9055537
-:EIG00396:       0.9055537    0.9058096    0.9066016    0.9066016    0.9070406
- 
-:EIG00401:       0.9093310    0.9093310    0.9130997    0.9149814    0.9149814
-:EIG00406:       0.9205831    0.9238407    0.9238407    0.9295124    0.9299947
-:EIG00411:       0.9299947    0.9535881    0.9570695    0.9570695    0.9574444
-:EIG00416:       0.9574444    0.9579270    0.9594935    0.9594935    0.9680872
-:EIG00421:       0.9707847    0.9707847    0.9718600    0.9798960    0.9802092
-:EIG00426:       0.9802092    0.9803110    0.9816043    0.9816043    0.9820545
-:EIG00431:       0.9820545    0.9932437    0.9937052    0.9937052    0.9952610
-:EIG00436:       0.9952610    0.9958194    0.9978367    1.0000600    1.0000600
-:EIG00441:       1.0061285    1.0061285    1.0073458    1.0091030    1.0091030
-:EIG00446:       1.0124582    1.0127636    1.0127636    1.0148845    1.0237233
- 
-:EIG00451:       1.0238603    1.0238603    1.0284443    1.0308399    1.0322293
-:EIG00456:       1.0322293    1.0334304    1.0340510    1.0340510    1.0350872
-:EIG00461:       1.0350872    1.0406244    1.0439418    1.0439418    1.0447846
-:EIG00466:       1.0502784    1.0502784    1.0587666    1.0600445    1.0601924
-:EIG00471:       1.0601924    1.0610445    1.0656119    1.0656119    1.0667065
-:EIG00476:       1.0667065    1.0669649    1.0762041    1.0762041    1.1062244
-:EIG00481:       1.1064144    1.1286957    1.1286957    1.1293120    1.1378982
-:EIG00486:       1.1378982    1.1549539    1.1559396    1.1566237    1.1566237
-:EIG00491:       1.1589202    1.1589202    1.1665219    1.1665359    1.1665359
-:EIG00496:       1.1750026    1.1814893    1.1814893    1.1862537    1.1870919
- 
-:EIG00501:       1.1872065    1.1872065    1.1893736    1.1893736    1.1905985
-:EIG00506:       1.1925909    1.2066943    1.2066943    1.2081026    1.2103152
-:EIG00511:       1.2109229    1.2109229    1.2118581    1.2118581    1.2118743
-:EIG00516:       1.2118743    1.2155849    1.2157731    1.2199182    1.2213165
-:EIG00521:       1.2213165    1.2234035    1.2234035    1.2258523    1.2258523
-:EIG00526:       1.2285550    1.2299074    1.2299074    1.2332144    1.2365047
-:EIG00531:       1.2368547    1.2376736    1.2376736    1.2380444    1.2380444
-:EIG00536:       1.2413559    1.2413559    1.2417504    1.2417787    1.2417787
-:EIG00541:       1.2434232    1.2434375    1.2438274    1.2438274    1.2452794
-:EIG00546:       1.2452794    1.2459255    1.2459255    1.2462846    1.2465128
- 
-:EIG00551:       1.2479171    1.2507581    1.2507581    1.2573407    1.2679512
-:EIG00556:       1.2679512    1.2695191    1.2772405    1.2772865    1.2773511
-:EIG00561:       1.2773511    1.2784852    1.2784852    1.2793395    1.2793395
-:EIG00566:       1.2808996    1.2825027    1.2838627    1.2838627    1.2917483
-:EIG00571:       1.2921981    1.2926130    1.2926130    1.2929110    1.2949313
-:EIG00576:       1.2949313    1.3100351    1.3129278    1.3129278    1.3188865
-:EIG00581:       1.3199027    1.3199027    1.3204920    1.3232635    1.3232635
-:EIG00586:       1.3242765    1.3242765    1.3262972    1.3281710    1.3281710
-:EIG00591:       1.3299595    1.3299595    1.3381646    1.3394443    1.3410213
-:EIG00596:       1.3446202    1.3462793    1.3467404    1.3467404    1.3467516
- 
-:EIG00601:       1.3467516    1.3476797    1.3476797    1.3522756    1.3522756
-:EIG00606:       1.3547190    1.3547190    1.3607280    1.3607300    1.3607300
-:EIG00611:       1.3608513    1.3614297    1.3614297    1.3632292    1.3651011
-:EIG00616:       1.3660716    1.3660716    1.3660879    1.3663238    1.3663238
-:EIG00621:       1.3686094    1.3688915    1.3688915    1.3755350    1.3755596
-:EIG00626:       1.3755596    1.3756328    1.3756771    1.3756771    1.3758578
-:EIG00631:       1.3781672    1.3784581    1.3784581    1.3791441    1.3791441
-:EIG00636:       1.3802596    1.3802596    1.3816320    1.3819467    1.3819901
-:EIG00641:       1.3819901    1.3909053    1.3918471    1.3935805    1.3935805
-:EIG00646:       1.4074033    1.4090161    1.4090161    1.4301368    1.4301368
- 
-:EIG00651:       1.4305525    1.4317523    1.4319808    1.4319808    1.4329195
-:EIG00656:       1.4334146    1.4334146    1.4343284    1.4413674    1.4413674
-:EIG00661:       1.4419741    1.4419741    1.4466296    1.4484302    1.4488400
-:EIG00666:       1.4488400    1.4492121    1.4494784    1.4494784    1.4520216
-:EIG00671:       1.4520216    1.4541434    1.4564269    1.4625138    1.4646371
-:EIG00676:       1.4646712    1.4646712    1.4702646    1.4702646    1.4708967
-:EIG00681:       1.4708967    1.4732621    1.4732621    1.4739089    1.4757968
-:EIG00686:       1.4762892    1.4762892    1.4767332    1.4793318    1.4793318
-:EIG00691:       1.4821371    1.4822806    1.4867924    1.4867924    1.4887018
-:EIG00696:       1.4887018    1.4893211    1.4905595    1.4905595    1.4988716
- 
-:EIG00701:       1.5000364    1.5011494    1.5013684    1.5013684    1.5016371
-:EIG00706:       1.5016371    1.5018875    1.5021996    1.5021996    1.5053925
-:EIG00711:       1.5053925    1.5079089    1.5085415    1.5085415    1.5122332
-:EIG00716:       1.5122332    1.5138496    1.5255951    1.5262044    1.5262044
-:EIG00721:       1.5287232    1.5287232    1.5311582    1.5340767    1.5340767
-:EIG00726:       1.5360114    1.5443631    1.5530819    1.5532575    1.5532575
-:EIG00731:       1.5538413    1.5538413    1.5540563    1.5596502    1.5597764
-:EIG00736:       1.5597764    1.5671927    1.5754732    1.5755813    1.5755813
-:EIG00741:       1.5765952    1.5765952    1.5808162    1.5814986    1.5814986
-:EIG00746:       1.5818094    1.5826648    1.5826648    1.5861158    1.5861158
- 
-:EIG00751:       1.5865387    1.5865387    1.5875226    1.5875226    1.5882927
-:EIG00756:       1.5893778    1.5946343    1.5979077    1.6030609    1.6045607
-:EIG00761:       1.6045607    1.6046414    1.6056494    1.6056494    1.6072154
-:EIG00766:       1.6072154    1.6117020    1.6117020    1.6163048    1.6252236
-:EIG00771:       1.6274145    1.6274145    1.6287757    1.6316389    1.6327318
-:EIG00776:       1.6345064    1.6345064    1.6421331    1.6426824    1.6426824
-:EIG00781:       1.6439193    1.6439193    1.6445128    1.6475981    1.6475981
-:EIG00786:       1.6476983    1.6479114    1.6481652    1.6483501    1.6483501
-:EIG00791:       1.6490739    1.6490739    1.6518366    1.6518366    1.6600357
-:EIG00796:       1.6602560    1.6602560    1.6608203    1.6608203    1.6609681
- 
-:EIG00801:       1.6620673    1.6620673    1.6628995    1.6638442    1.6643980
-:EIG00806:       1.6643980    1.6646344    1.6648644    1.6660172    1.6660172
-:EIG00811:       1.6682917    1.6682917    1.6789143    1.6789143    1.6792051
-:EIG00816:       1.6836813    1.6945317    1.6945317    1.6946586    1.6969850
-:EIG00821:       1.6969850    1.7068436    1.7076686    1.7086336    1.7090694
-:EIG00826:       1.7090694    1.7098107    1.7098107    1.7180229    1.7180229
-:EIG00831:       1.7245955    1.7264622    1.7270163    1.7270163    1.7294400
-:EIG00836:       1.7294400    1.7402273    1.7493685    1.7540795    1.7540795
-:EIG00841:       1.7564972    1.7566541    1.7574952    1.7574952    1.7596811
-:EIG00846:       1.7608042    1.7608042    1.7625717    1.7625717    1.7721726
- 
-:EIG00851:       1.7728807    1.7728807    1.7737627    1.7753819    1.7753819
-:EIG00856:       1.7787157    1.7787157    1.7827643    1.7834489    1.7843850
-:EIG00861:       1.7843850    1.7847721    1.7847721    1.7856793    1.7864286
-:EIG00866:       1.7866390    1.7866390    1.7869996    1.7882765    1.7882765
-:EIG00871:       1.7886586    1.7886586    1.7940289    1.7972407    1.7972407
-:EIG00876:       1.7987367    1.7987367    1.8022227    1.8033166    1.8058846
-:EIG00881:       1.8058846    1.8144479    1.8184060    1.8184060    1.8270125
-:EIG00886:       1.8290283    1.8298317    1.8298317    1.8310901    1.8310901
-:EIG00891:       1.8324611    1.8344276    1.8344276    1.8384657    1.8386765
-:EIG00896:       1.8396336    1.8396336    1.8472264    1.8472264    1.8479856
- 
-:EIG00901:       1.8590637    1.8626535    1.8662362    1.8662362    1.8709478
-:EIG00906:       1.8709478    1.8732042    1.8739335    1.8739335    1.8739857
-:EIG00911:       1.8739857    1.8802997    1.8837159    1.8837159    1.8866187
-:EIG00916:       1.8871104    1.8881510    1.8881510    1.8892642    1.8892642
-:EIG00921:       1.8952977    1.9043419    1.9043887    1.9043887    1.9053301
-:EIG00926:       1.9053301    1.9057997    1.9059810    1.9059810    1.9081876
-:EIG00931:       1.9081876    1.9098969    1.9136059    1.9153009    1.9230149
-:EIG00936:       1.9230149    1.9240258    1.9240258    1.9256613    1.9262330
-:EIG00941:       1.9262330    1.9280445    1.9284546    1.9288952    1.9288952
-:EIG00946:       1.9329680    1.9329680    1.9336096    1.9336096    1.9337224
- 
-:EIG00951:       1.9398548    1.9398548    1.9426760    1.9442106    1.9442106
-:EIG00956:       1.9473280    1.9479191    1.9491179    1.9491179    1.9512234
-:EIG00961:       1.9520670    1.9520670    1.9535950    1.9535950    1.9544815
-:EIG00966:       1.9544869    1.9545568    1.9545568    1.9560238    1.9564970
-:EIG00971:       1.9564970    1.9595623    1.9610981    1.9610981    1.9612248
-:EIG00976:       1.9625885    1.9627516    1.9627516    1.9649580    1.9652665
-:EIG00981:       1.9659187    1.9659187    1.9664506    1.9664506    1.9683366
-:EIG00986:       1.9720094    1.9727685    1.9727685    1.9729064    1.9736794
-:EIG00991:       1.9736794    1.9766904    1.9766904    1.9779852    1.9779852
-:EIG00996:       1.9856620    1.9905090    1.9966350    1.9966350    1.9977016
- 
-:EIG01001:       2.0016479    2.0016479    2.0081577    2.0081577    2.0085865
-:EIG01006:       2.0170289    2.0170289    2.0178020    2.0197427    2.0203641
-:EIG01011:       2.0203641    2.0215544    2.0222917    2.0222917    2.0236978
-:EIG01016:       2.0245896    2.0245896    2.0299915    2.0299915    2.0320417
-:EIG01021:       2.0401472    2.0439187    2.0439187    2.0440435    2.0476992
-:EIG01026:       2.0480069    2.0480069    2.0557346    2.0558999    2.0566398
-:EIG01031:       2.0566398    2.0567672    2.0567672    2.0570229    2.0571939
-:EIG01036:       2.0571939    2.0588645    2.0605916    2.0605916    2.0608164
-:EIG01041:       2.0608164    2.0615995    2.0615995    2.0618102    2.0623264
-:EIG01046:       2.0650041    2.0650041    2.0651609    2.0651609    2.0683115
- 
-:EIG01051:       2.0739337    2.0748039    2.0748039    2.0764252    2.0778010
-:EIG01056:       2.0778010    2.0945180    2.0945180    2.0946388    2.0993700
-:EIG01061:       2.1022816    2.1022816    2.1057415    2.1057415    2.1065121
-:EIG01066:       2.1100307    2.1100307    2.1119591    2.1127920    2.1159691
-:EIG01071:       2.1159691    2.1168574    2.1168574    2.1174728    2.1174728
-:EIG01076:       2.1189424    2.1189424    2.1195863    2.1208468    2.1208632
-:EIG01081:       2.1209463    2.1209463    2.1232667    2.1238055    2.1257457
-:EIG01086:       2.1257457    2.1286394    2.1504657    2.1506003    2.1506003
-:EIG01091:       2.1507119    2.1508649    2.1508649    2.1521287    2.1573128
-:EIG01096:       2.1575710    2.1575710    2.1576884    2.1577795    2.1577795
- 
-:EIG01101:       2.1584266    2.1584266    2.1585925    2.1585925    2.1589161
-:EIG01106:       2.1590354    2.1590354    2.1591187    2.1595990    2.1595990
-:EIG01111:       2.1605295    2.1629988    2.1629988    2.1666806    2.1666806
-:EIG01116:       2.1703386    2.1706927    2.1711675    2.1711675    2.1716099
-:EIG01121:       2.1772701    2.1772701    2.1778960    2.1799554    2.1799554
-:EIG01126:       2.1820103    2.1820103    2.1820431    2.1825241    2.1835801
-:EIG01131:       2.1835801    2.1839889    2.1839889    2.1850042    2.1854543
-:EIG01136:       2.1854543    2.1862917    2.1940993    2.1940993    2.1946173
-:EIG01141:       2.1962327    2.1962327    2.1967831    2.2009935    2.2009935
-:EIG01146:       2.2018909    2.2018909    2.2019052    2.2024255    2.2052292
- 
-:EIG01151:       2.2052292    2.2052447    2.2073981    2.2076049    2.2076049
-:EIG01156:       2.2090992    2.2090992    2.2099946    2.2107036    2.2121108
-:EIG01161:       2.2130033    2.2130033    2.2149013    2.2153975    2.2153975
-:EIG01166:       2.2164080    2.2164519    2.2164519    2.2194317    2.2194317
-:EIG01171:       2.2207370    2.2207370    2.2210449    2.2212552    2.2218299
-:EIG01176:       2.2218299    2.2223050    2.2223050    2.2225450    2.2230522
-:EIG01181:       2.2230522    2.2239295    2.2255940    2.2269635    2.2269635
-:EIG01186:       2.2306810    2.2311733    2.2311733    2.2367735    2.2379185
-:EIG01191:       2.2429418    2.2429418    2.2431834    2.2435144    2.2446171
-:EIG01196:       2.2446171    2.2456329    2.2456329    2.2463758    2.2465452
- 
-:EIG01201:       2.2465452    2.2526178    2.2528264    2.2528264    2.2531142
-:EIG01206:       2.2532439    2.2532439    2.2539695    2.2644435    2.2644435
-:EIG01211:       2.2725016    2.2725016    2.2739451    2.2739451    2.2749104
-:EIG01216:       2.2789766    2.2945234    2.3052173    2.3052173    2.3072987
-:EIG01221:       2.3111232    2.3111232    2.3410355    2.3410355    2.3445064
-:EIG01226:       2.3449862    2.3455322    2.3455322    2.3487736    2.3503558
-:EIG01231:       2.3503558    2.3508772    2.3537985    2.3549891    2.3549891
-:EIG01236:       2.3595027    2.3599803    2.3599803    2.3608122    2.3608122
-:EIG01241:       2.3679744    2.3786124    2.3786880    2.3786880    2.3837766
-:EIG01246:       2.3837766    2.3893999    2.3949428    2.3950887    2.3950887
- 
-:EIG01251:       2.3959508    2.3962929    2.3962929    2.3977967    2.4001662
-:EIG01256:       2.4007829    2.4007829    2.4021197    2.4021197    2.4032160
-:EIG01261:       2.4040027    2.4040027    2.4047466    2.4047466    2.4071439
-:EIG01266:       2.4075220    2.4077161    2.4077161    2.4096328    2.4096328
-:EIG01271:       2.4123745    2.4123745    2.4144214    2.4151364    2.4152317
-:EIG01276:       2.4152317    2.4165218    2.4167782    2.4167782    2.4176763
-:EIG01281:       2.4202527    2.4203368    2.4203368    2.4218350    2.4218350
-:EIG01286:       2.4232065    2.4232065    2.4239567    2.4241537    2.4241537
-:EIG01291:       2.4255970    2.4255970    2.4285545    2.4317100    2.4317100
-:EIG01296:       2.4345287    2.4366613    2.4392424    2.4392424    2.4401437
- 
-:EIG01301:       2.4401437    2.4403020    2.4412202    2.4412202    2.4417759
-:EIG01306:       2.4422059    2.4422059    2.4449105    2.4508111    2.4508906
-:EIG01311:       2.4508906    2.4563944    2.4578546    2.4578546    2.4590536
-:EIG01316:       2.4590536    2.4616261    2.4626597    2.4626597    2.4626839
-:EIG01321:       2.4685789    2.4685789    2.4693783    2.4708693    2.4712041
-:EIG01326:       2.4712041    2.4722112    2.4722112    2.4729323    2.4739669
-:EIG01331:       2.4739669    2.4754874    2.4754874    2.4798287    2.4858324
-:EIG01336:       2.4861407    2.4861407    2.4883145    2.4912392    2.4955092
-:EIG01341:       2.4955092    2.4999821    2.4999821
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-       Insulator, EF-inconsistency corrected
-:GAP  :    0.0423 Ry =     0.576 eV   (provided you have a proper k-mesh)
-         Bandranges (emin - emax) and occupancy:
-:BAN00088:  88   -0.411699   -0.375975  2.00000000
-:BAN00089:  89   -0.407539   -0.372827  2.00000000
-:BAN00090:  90   -0.393844   -0.364001  2.00000000
-:BAN00091:  91   -0.393639   -0.358035  2.00000000
-:BAN00092:  92   -0.356456   -0.345260  2.00000000
-:BAN00093:  93   -0.351282   -0.282053  2.00000000
-:BAN00094:  94   -0.329001   -0.282053  2.00000000
-:BAN00095:  95   -0.328048   -0.267138  2.00000000
-:BAN00096:  96   -0.294782   -0.258313  2.00000000
-:BAN00097:  97   -0.259611   -0.215200  2.00000000
-:BAN00098:  98   -0.172666   -0.156064  2.00000000
-:BAN00099:  99   -0.113723   -0.081477  0.00000000
-:BAN00100: 100   -0.092406   -0.081477  0.00000000
-:BAN00101: 101   -0.085949   -0.069867  0.00000000
-:BAN00102: 102   -0.071497   -0.043967  0.00000000
-:BAN00103: 103   -0.059889   -0.030920  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.1560635997
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.691918
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6330 1.0359 0.0200 0.0029 0.3272 0.4723 0.2364 0.0023 0.0043 0.0021 0.0011 0.0095
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6330 -1.0776    1.0359 -0.5642    0.0200 -0.7308    0.0029 -0.7447
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             1.02370    -6.15194     5.12825       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.928901
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6389 1.2570 0.0287 0.0041 0.4517 0.4756 0.3297 0.0031 0.0095 0.0107 0.0021 0.0033
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6389 -1.1959    1.2570 -0.6577    0.0287 -0.6784    0.0041 -0.7679
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.64564    -0.31760    -2.82736     4.47299       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.964848
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6439 1.2868 0.0299 0.0041 0.4634 0.4769 0.3464 0.0029 0.0107 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6439 -1.2250    1.2868 -0.6778    0.0299 -0.7087    0.0041 -0.8070
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.73870    -0.15466    -2.40537     4.14408       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.977619
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6443 1.2981 0.0308 0.0041 0.4754 0.4781 0.3441 0.0030 0.0109 0.0109 0.0029 0.0031
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6443 -1.2399    1.2981 -0.6914    0.0308 -0.7151    0.0041 -0.8146
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.15209    -0.05400    -2.29380     4.44590       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.987697
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6453 1.3076 0.0307 0.0041 0.3520 0.4767 0.4785 0.0091 0.0051 0.0029 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6453 -1.2432    1.3076 -0.6913    0.0307 -0.7210    0.0041 -0.8211
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.20641    -2.05610    -2.15030       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.973228
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6444 1.2940 0.0302 0.0041 0.3488 0.4699 0.4752 0.0093 0.0051 0.0025 0.0024 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6444 -1.1997    1.2940 -0.6518    0.0302 -0.6963    0.0041 -0.7933
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             4.12804    -1.94324    -2.18482       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.980625
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6447 1.3007 0.0308 0.0042 0.3435 0.4806 0.4766 0.0089 0.0051 0.0029 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6447 -1.2322    1.3007 -0.6837    0.0308 -0.7134    0.0042 -0.8072
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.52145    -2.37379    -2.14766       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.986874
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6466 1.3046 0.0310 0.0041 0.3437 0.4752 0.4859 0.0087 0.0051 0.0029 0.0033 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6466 -1.2332    1.3046 -0.6848    0.0310 -0.7005    0.0041 -0.8045
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.57847    -2.00752    -2.57093       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.986222
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6454 1.3057 0.0309 0.0041 0.3485 0.4779 0.4790 0.0087 0.0051 0.0029 0.0029 0.0110
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6454 -1.2409    1.3057 -0.6899    0.0309 -0.7176    0.0041 -0.8191
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.35372    -2.14949    -2.20422       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.984120
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6448 1.3041 0.0309 0.0041 0.3477 0.4786 0.4779 0.0093 0.0051 0.0029 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6448 -1.2429    1.3041 -0.6925    0.0309 -0.7190    0.0041 -0.8181
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.37734    -2.20308    -2.17428       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.985596
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.3039 0.0316 0.0043 0.3446 0.4807 0.4784 0.0093 0.0051 0.0031 0.0032 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6458 -1.2485    1.3039 -0.6993    0.0316 -0.7119    0.0043 -0.8165
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.51915    -2.31861    -2.20054       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.994730
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6450 1.3145 0.0309 0.0041 0.4789 0.4779 0.3576 0.0031 0.0109 0.0110 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6450 -1.2423    1.3145 -0.6873    0.0309 -0.7208    0.0041 -0.8214
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.04979     0.02435    -1.99148     4.04128       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     2.017248
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6460 1.3360 0.0309 0.0041 0.3767 0.9594 0.0000 0.0031 0.0223 0.0054 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6460 -1.2525    1.3360 -0.6895    0.0309 -0.7281    0.0041 -0.8304
-:VZZ013: EFG INSIDE SPHERE  13 =     3.451919      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -164.482100379
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    115.971721105      0.000000000      0.000000000    115.971721105
-
-:1S 001: 1S                 -19.622931562 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     50.357760039     41.355203500    -28.734145883      0.000000000
-
-:1S 002: 1S                 -19.611811240 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     17.544722048     -5.804690681    -16.556655394      0.000000000
-
-:1S 003: 1S                 -19.655848420 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM      6.205789173      5.365295940      3.118560362      0.000000000
-
-:1S 004: 1S                 -19.660189641 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      2.635748717      0.000000000      0.000000000     -2.635748717
-
-:1S 005: 1S                 -19.666470727 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     26.373672766      0.000000000      0.000000000     26.373672766
-
-:1S 006: 1S                 -19.607219724 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM     23.128265882      0.000000000      0.000000000     23.128265882
-
-:1S 007: 1S                 -19.646076944 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM     28.042525333      0.000000000      0.000000000     28.042525333
-
-:1S 008: 1S                 -19.657703141 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      3.341416716      0.000000000      0.000000000     -3.341416716
-
-:1S 009: 1S                 -19.661782032 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      1.773603186      0.000000000      0.000000000     -1.773603186
-
-:1S 010: 1S                 -19.661083799 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      6.446687826      0.000000000      0.000000000      6.446687826
-
-:1S 011: 1S                 -19.669601625 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      7.429361045      7.226387927      1.724738549      0.000000000
-
-:1S 012: 1S                 -19.661154827 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.675844456 Ry
-:CINT Core integral, Spin Up atom    1      1.99975646
-:CINT Core integral, Spin Up atom    2      1.99975241
-:CINT Core integral, Spin Up atom    3      1.99975281
-:CINT Core integral, Spin Up atom    4      1.99975236
-:CINT Core integral, Spin Up atom    5      1.99975246
-:CINT Core integral, Spin Up atom    6      1.99975170
-:CINT Core integral, Spin Up atom    7      1.99975208
-:CINT Core integral, Spin Up atom    8      1.99975245
-:CINT Core integral, Spin Up atom    9      1.99975235
-:CINT Core integral, Spin Up atom   10      1.99975227
-:CINT Core integral, Spin Up atom   11      1.99975235
-:CINT Core integral, Spin Up atom   12      1.99975228
-:CINT Core integral, Spin Up atom   13      1.99975246
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.567608        0.000000      122.757138      127.324746
-:RTO002:   2        4.547451        0.000000      122.722401      127.269851
-:RTO003:   3        4.589727        0.000000      122.727451      127.317178
-:RTO004:   4        4.591177        0.000000      122.720387      127.311564
-:RTO005:   5        4.597920        0.000000      122.721995      127.319915
-:RTO006:   6        4.586590        0.000000      122.711056      127.297646
-:RTO007:   7        4.590091        0.000000      122.716409      127.306501
-:RTO008:   8        4.608606        0.000000      122.722377      127.330983
-:RTO009:   9        4.597763        0.000000      122.720404      127.318167
-:RTO010:  10        4.592042        0.000000      122.719066      127.311108
-:RTO011:  11        4.600887        0.000000      122.720314      127.321200
-:RTO012:  12        4.594808        0.000000      122.719484      127.314292
-:RTO013:  13        4.603336        0.000000      122.723058      127.326394
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=  100.0573255
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.6916746
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9286536
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9646006
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9773719
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9874501
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9729780
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9803777
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9866257
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9859749
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9838714
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9853466
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9944829
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0170012
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98788
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   97.8835419
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8749256
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0078702
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9988600
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0109989
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0089849
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0247873
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0179982
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0096481
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0115547
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0135067
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0119593
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0133358
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0099745
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.2239091
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.1003490
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0501992
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0502690
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0385062
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0697419
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0545287
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0388350
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0420437
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0464586
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0431331
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0366737
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0270840
-
-:DIS  :  CHARGE DISTANCE       ( 0.2239091 for atom    1 spin 1)      0.0637449
-:BIG check (qbig,qrms,qtot)    0.746D-01   0.553D-01   0.637D-01
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           4        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.80911 DISTAN  5.255E+00 % 
-:CHARG:  CLM CHARGE   /ATOM     10.36333 DISTAN  9.582E-01 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 4  1.2387E-01  1.0000E+00  7.5121E-01  1.0000E+00
-:INFO :  Number of Memory Steps    4 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.883181E+00   0.000000E+00   8.963782E-01   3.241643E+00   6.120440E+00   0.000000E+00
-   2   1.081535E-01   0.000000E+00   8.998398E-01   7.576099E-01   8.701515E-01   0.000000E+00
-   3   5.459096E-05   0.000000E+00   8.997397E-01   6.732142E-04   7.202293E-04   0.000000E+00
-   4   5.419566E-16   0.000000E+00   2.954309E-01   7.368152E-05   7.672671E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.121D+01  0.112D+01
-:INFO :   Ratio Explained   2.224E-03
-Expected diagonalization  6.6218E-05  6.0704E-03
-:INFO :  Singular value   6.120E+00 Weight   1.000E+00 Projections  -2.773E-01  2.152E-01
-:INFO :  Singular value   8.702E-01 Weight   1.000E+00 Projections  -2.880E-01  8.483E-01
-:INFO :  Singular value   7.206E-04 Weight   1.389E-02 Projections  -2.108E-01  2.077E-02
-:INFO :  Singular value   7.669E-05 Weight   1.596E-04 Projections   7.497E-01 -5.322E-03
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    61.92  1.540E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    60.96  2.088E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.99
-:INFO :  Bounds         0.182D+00  0.200D+00  0.173D+00  0.173D+00
-:DIRM :  MEMORY 4/8 RESCALE   4.10 RED 0.502 PRED 0.751 NEXT 0.869 COND 1.53E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       5.89
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.872E-01 |PRATT|= 1.037E+00 ANGLE=  21.5 DEGREES
-:DIRQ :  |MSR1|= 2.727E-01 |PRATT|= 1.291E+00 ANGLE=  50.8 DEGREES
-:DIR  :  |MSR1|= 4.736E-01 |PRATT|= 1.656E+00 ANGLE=  40.5 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 6.07E-03  GREED: 0.173  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   98.0147607
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8514720
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0001087
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9974177
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0100032
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0096255
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0215648
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0165310
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0101331
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0116783
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0131108
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0119943
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0144771
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0148700
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.32635949
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         66.434          0.000          0.000        -66.434 partial forces
-:FOR002:   2.ATOM        127.669       -100.765         78.395          0.000 partial forces
-:FOR003:   3.ATOM         49.677        -37.044         33.099          0.000 partial forces
-:FOR004:   4.ATOM         16.509        -13.951          8.828          0.000 partial forces
-:FOR005:   5.ATOM          1.098          0.000          0.000          1.098 partial forces
-:FOR006:   6.ATOM         45.518          0.000          0.000        -45.518 partial forces
-:FOR007:   7.ATOM         43.706          0.000          0.000        -43.706 partial forces
-:FOR008:   8.ATOM         56.127          0.000          0.000        -56.127 partial forces
-:FOR009:   9.ATOM          0.462          0.000          0.000          0.462 partial forces
-:FOR010:  10.ATOM          4.349          0.000          0.000          4.349 partial forces
-:FOR011:  11.ATOM         18.040          0.000          0.000        -18.040 partial forces
-:FOR012:  12.ATOM         18.644        -16.519         -8.643          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -33.217         57.534          0.000 partial forces
-:FCA002:   2.ATOM                      -100.765         78.395          0.000 partial forces
-:FCA003:   3.ATOM                       -37.044         33.099          0.000 partial forces
-:FCA004:   4.ATOM                       -13.951          8.828          0.000 partial forces
-:FCA005:   5.ATOM                         0.549          0.951          0.000 partial forces
-:FCA006:   6.ATOM                       -22.759        -39.420          0.000 partial forces
-:FCA007:   7.ATOM                       -43.706          0.000          0.000 partial forces
-:FCA008:   8.ATOM                       -28.063        -48.607          0.000 partial forces
-:FCA009:   9.ATOM                         0.462          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         2.175          3.767          0.000 partial forces
-:FCA011:  11.ATOM                       -18.040          0.000          0.000 partial forces
-:FCA012:  12.ATOM                       -16.519         -8.643          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -38.355903438    38.355903438     0.000000000 partial forces
-:FGL002:   2.ATOM              -116.353693150    20.218297889     0.000000000 partial forces
-:FGL003:   3.ATOM               -42.775061593    11.711252452     0.000000000 partial forces
-:FGL004:   4.ATOM               -16.109132216     0.773331861     0.000000000 partial forces
-:FGL005:   5.ATOM                 0.633997871     1.267995743     0.000000000 partial forces
-:FGL006:   6.ATOM               -26.279775323   -52.559550646     0.000000000 partial forces
-:FGL007:   7.ATOM               -50.467067411   -25.233533705     0.000000000 partial forces
-:FGL008:   8.ATOM               -32.404854432   -64.809708864     0.000000000 partial forces
-:FGL009:   9.ATOM                 0.533285556     0.266642778     0.000000000 partial forces
-:FGL010:  10.ATOM                 2.511091491     5.022182982     0.000000000 partial forces
-:FGL011:  11.ATOM               -20.831050101   -10.415525051     0.000000000 partial forces
-:FGL012:  12.ATOM               -19.074570609   -18.180700567     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE006:  6. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.10907E+01
-:EFG001:                        EFG         =     3.28964   *10**21  V / m**2
-                               V20  TOT/SRF=     2.84891     0.08755
-                               V22  TOT/SRF=     1.37969    -0.89702
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.26513    0.00000    0.00000       -0.26513    0.00000    0.00000
-              0.00000   -3.02452    0.00000        0.00000   -3.02452    0.00000
-              0.00000    0.00000    3.28964        0.00000    0.00000    3.28964
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.83881
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11179E+01
-:EFG002:                        EFG         =     2.04744   *10**21  V / m**2
-                               V20  TOT/SRF=     1.77314    -0.96776
-                               V22  TOT/SRF=     0.29836    -0.08963
-                               V22M TOT/SRF=    -0.35113    -0.03945
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.72536   -0.35113    0.00000       -0.56295    0.00000    0.00000
-             -0.35113   -1.32208    0.00000        0.00000   -1.48450    0.00000
-              0.00000    0.00000    2.04744        0.00000    0.00000    2.04744
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.4625  0.0000
-                                     -0.4625  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        24.8
-
-:ETA002:                         ASYMM. ETA =     0.45010
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11240E+01
-:EFG003:                        EFG         =     2.19628   *10**21  V / m**2
-                               V20  TOT/SRF=     1.90203    -0.91613
-                               V22  TOT/SRF=     0.36523    -0.01749
-                               V22M TOT/SRF=    -0.06979     0.02464
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.73291   -0.06979    0.00000       -0.72630    0.00000    0.00000
-             -0.06979   -1.46337    0.00000        0.00000   -1.46997    0.00000
-              0.00000    0.00000    2.19628        0.00000    0.00000    2.19628
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0947  0.0000
-                                     -0.0947  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         5.4
-
-:ETA003:                         ASYMM. ETA =     0.33860
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11196E+01
-:EFG004:                        EFG         =     2.40877   *10**21  V / m**2
-                               V20  TOT/SRF=     2.08606    -0.92169
-                               V22  TOT/SRF=     0.03020    -0.00722
-                               V22M TOT/SRF=    -0.11241     0.00207
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.17418   -0.11241    0.00000       -1.08799    0.00000    0.00000
-             -0.11241   -1.23459    0.00000        0.00000   -1.32078    0.00000
-              0.00000    0.00000    2.40877        0.00000    0.00000    2.40877
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.7668  0.0000
-                                     -0.7668  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        37.5
-
-:ETA004:                         ASYMM. ETA =     0.09664
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11193E+01
-:EFG005:                        EFG         =     2.39745   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.08874     0.46151
-                               V22  TOT/SRF=     1.76886    -0.79174
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.39745    0.00000    0.00000        2.39745    0.00000    0.00000
-              0.00000   -1.14028    0.00000        0.00000   -1.14028    0.00000
-              0.00000    0.00000   -1.25717        0.00000    0.00000   -1.25717
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.04876
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11091E+01
-:EFG006:                        EFG         =     1.84681   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.04974     0.48406
-                               V22  TOT/SRF=     1.24074    -0.87401
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.84681    0.00000    0.00000        1.84681    0.00000    0.00000
-              0.00000   -0.63468    0.00000        0.00000   -0.63468    0.00000
-              0.00000    0.00000   -1.21213        0.00000    0.00000   -1.21213
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.31268
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11210E+01
-:EFG007:                        EFG         =     2.45813   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.06030     0.45064
-                               V22  TOT/SRF=     1.84597    -0.82231
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.45813    0.00000    0.00000        2.45813    0.00000    0.00000
-              0.00000   -1.23381    0.00000        0.00000   -1.23381    0.00000
-              0.00000    0.00000   -1.22433        0.00000    0.00000   -1.22433
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.00386
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11159E+01
-:EFG008:                        EFG         =     2.58594   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.17150     0.46478
-                               V22  TOT/SRF=     1.90957    -0.78467
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.58594    0.00000    0.00000        2.58594    0.00000    0.00000
-              0.00000   -1.23320    0.00000        0.00000   -1.23320    0.00000
-              0.00000    0.00000   -1.35273        0.00000    0.00000   -1.35273
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.04622
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11185E+01
-:EFG009:                        EFG         =     2.40654   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.00791     0.46034
-                               V22  TOT/SRF=     1.82462    -0.79530
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.40654    0.00000    0.00000        2.40654    0.00000    0.00000
-              0.00000   -1.24270    0.00000        0.00000   -1.24270    0.00000
-              0.00000    0.00000   -1.16383        0.00000    0.00000   -1.16383
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.03277
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11177E+01
-:EFG010:                        EFG         =     2.45608   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.06395     0.46090
-                               V22  TOT/SRF=     1.84181    -0.79591
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.45608    0.00000    0.00000        2.45608    0.00000    0.00000
-              0.00000   -1.22754    0.00000        0.00000   -1.22754    0.00000
-              0.00000    0.00000   -1.22854        0.00000    0.00000   -1.22854
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00041
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11138E+01
-:EFG011:                        EFG         =     2.53755   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.11367     0.45265
-                               V22  TOT/SRF=     1.89457    -0.79265
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.53755    0.00000    0.00000        2.53755    0.00000    0.00000
-              0.00000   -1.25159    0.00000        0.00000   -1.25159    0.00000
-              0.00000    0.00000   -1.28596        0.00000    0.00000   -1.28596
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.01354
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11142E+01
-:EFG012:                        EFG         =     2.33355   *10**21  V / m**2
-                               V20  TOT/SRF=     2.02091    -0.92930
-                               V22  TOT/SRF=     0.00732     0.00957
-                               V22M TOT/SRF=    -0.02742     0.00419
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.15945   -0.02742    0.00000       -1.13840    0.00000    0.00000
-             -0.02742   -1.17409    0.00000        0.00000   -1.19515    0.00000
-              0.00000    0.00000    2.33355        0.00000    0.00000    2.33355
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.7680  0.0000
-                                     -0.7680  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        37.5
-
-:ETA012:                         ASYMM. ETA =     0.02432
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11106E+01
-:EFG013:                        EFG         =     2.21692   *10**21  V / m**2
-                               V20  TOT/SRF=     1.91991    -0.93397
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.10846    0.00000    0.00000       -1.10846    0.00000    0.00000
-              0.00000   -1.10846    0.00000        0.00000   -1.10846    0.00000
-              0.00000    0.00000    2.21692        0.00000    0.00000    2.21692
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    268.986760404      0.000000000      0.000000000   -268.986760404
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     78.393828090    -70.960069743     33.320575995      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     36.243637473     28.601741702     22.260764337      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     16.690350136      1.274877731    -16.641588699      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      1.082779525      0.000000000      0.000000000      1.082779525
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     23.917797991      0.000000000      0.000000000     23.917797991
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM     15.370533364      0.000000000      0.000000000    -15.370533364
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     32.260129001      0.000000000      0.000000000    -32.260129001
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     17.701765640      0.000000000      0.000000000     17.701765640
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      8.332674996      0.000000000      0.000000000      8.332674996
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      4.531208603      0.000000000      0.000000000     -4.531208603
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM     14.314011724     -1.750325245     14.206593299      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8092741E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8092741E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7294604E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7294604E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7335765E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7335765E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7153435E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7153435E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7171636E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7171636E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7389483E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7389483E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7062444E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7062444E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7215156E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7215156E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7118410E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7118410E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7125373E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7125373E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7082280E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7082280E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7352194E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7352194E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7217568E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7217568E-03
-:DEN  : DENSITY INTEGRAL  =         -1624.10330158   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.63762   0.12512
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.78022  -2.63762  -1.14260 v5,v5c,v5x   0.08767   0.12512  -0.03745
-:VZERY:v0,v0c,v0x  -0.17503   0.00000  -0.17503 v5,v5c,v5x  -0.17503   0.00000  -0.17503
-:VZERX:v0,v0c,v0x  -0.27172  -0.08393  -0.18778 v5,v5c,v5x  -0.12121   0.04288  -0.16410
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.0780
-             APW+lo
-:E1_0001: E( 1)=   -0.5640
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.1960
-             APW+lo
-:E1_0002: E( 1)=   -0.6580
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2250
-             APW+lo
-:E1_0003: E( 1)=   -0.6780
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2400
-             APW+lo
-:E1_0004: E( 1)=   -0.6910
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2430
-             APW+lo
-:E1_0005: E( 1)=   -0.6910
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2000
-             APW+lo
-:E1_0006: E( 1)=   -0.6520
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2320
-             APW+lo
-:E1_0007: E( 1)=   -0.6840
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2330
-             APW+lo
-:E1_0008: E( 1)=   -0.6850
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2410
-             APW+lo
-:E1_0009: E( 1)=   -0.6900
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2430
-             APW+lo
-:E1_0010: E( 1)=   -0.6930
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2480
-             APW+lo
-:E1_0011: E( 1)=   -0.6990
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2420
-             APW+lo
-:E1_0012: E( 1)=   -0.6870
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.3561
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2520
-             APW+lo
-:E1_0013: E( 1)=   -0.6900
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6210808   -1.5566641   -1.5566641   -1.5544499   -1.5522936
-:EIG00006:      -1.5522936   -1.5150293   -1.4179549   -1.4165717   -1.4165717
-:EIG00011:      -1.4096767   -1.4096767   -1.3879916   -1.3488815   -1.3487725
-:EIG00016:      -1.3487725   -1.3407475   -1.3407475   -1.2815376   -1.1880368
-:EIG00021:      -1.1880368   -1.1866649   -1.1812987   -1.1812987   -1.1412159
-:EIG00026:      -1.1112902   -1.1107298   -1.1107298   -1.0913417   -1.0913417
-:EIG00031:      -1.0533756   -1.0108337   -1.0097162   -1.0097162   -0.9890814
-:EIG00036:      -0.9890814   -0.9124073   -0.8319330   -0.8319330   -0.8316767
-:EIG00041:      -0.8258829   -0.8258829   -0.8212746   -0.8175748   -0.8158803
-:EIG00046:      -0.8158803   -0.7810378   -0.7810378   -0.7304038   -0.7254100
- 
-:EIG00051:      -0.7096009   -0.7081064   -0.7081064   -0.6818060   -0.6818060
-:EIG00056:      -0.6659004   -0.6514724   -0.6514724   -0.6501433   -0.6473632
-:EIG00061:      -0.6473632   -0.6187023   -0.6187023   -0.6184981   -0.6174189
-:EIG00066:      -0.6167453   -0.6167453   -0.6152784   -0.6132286   -0.6132286
-:EIG00071:      -0.6107393   -0.5352821   -0.5352821   -0.4918394   -0.4914123
-:EIG00076:      -0.4907861   -0.4907861   -0.4871736   -0.4871736   -0.4856882
-:EIG00081:      -0.4856882   -0.4828133   -0.4654211   -0.4606545   -0.4234364
-:EIG00086:      -0.4218168   -0.4218168   -0.4195882   -0.4195882   -0.3841075
-:EIG00091:      -0.3841075   -0.3609870   -0.2731020   -0.2731020   -0.2702395
-:EIG00096:      -0.2690082   -0.2690082   -0.1855253   -0.1404835   -0.1404835
- 
-:EIG00101:      -0.0642887   -0.0642887   -0.0636503   -0.0549390   -0.0549390
-:EIG00106:      -0.0030473    0.0508305    0.0774594    0.0774594    0.0804987
-:EIG00111:       0.0875690    0.0875690    0.0980992    0.1076638    0.1418631
-:EIG00116:       0.1426038    0.1431900    0.1431900    0.1468769    0.1468769
-:EIG00121:       0.1564533    0.1842014    0.1929562    0.1934910    0.1934910
-:EIG00126:       0.1953766    0.1953766    0.1983607    0.2041927    0.2041927
-:EIG00131:       0.2042701    0.2049210    0.2049210    0.2061759    0.2099457
-:EIG00136:       0.2125067    0.2166723    0.2166723    0.2238400    0.2238400
-:EIG00141:       0.2791602    0.2794088    0.2794088    0.2808006    0.2808006
-:EIG00146:       0.2813542    0.3065950    0.3067495    0.3067495    0.3081440
- 
-:EIG00151:       0.3081440    0.3114414    0.3338852    0.3347833    0.3347833
-:EIG00156:       0.3366990    0.3366990    0.3377042    0.3421512    0.3582856
-:EIG00161:       0.3793413    0.3796771    0.3796771    0.3844107    0.3850584
-:EIG00166:       0.3857266    0.3857266    0.3861094    0.3861094    0.3894716
-:EIG00171:       0.3894716    0.3917480    0.3983433    0.3985742    0.3985742
-:EIG00176:       0.3989609    0.3989609    0.3994976    0.4084352    0.4300778
-:EIG00181:       0.4302829    0.4302829    0.4318416    0.4318416    0.4325424
-:EIG00186:       0.4325908    0.4325908    0.4340676    0.4340676    0.4372449
-:EIG00191:       0.4393067    0.4490387    0.4490387    0.4498022    0.4522700
-:EIG00196:       0.4522700    0.4689609    0.4695700    0.4695700    0.4700270
- 
-:EIG00201:       0.4700270    0.4713318    0.4715057    0.4803063    0.4803063
-:EIG00206:       0.4808060    0.4808060    0.4824808    0.4839803    0.4839803
-:EIG00211:       0.4839992    0.4842206    0.4842206    0.4864490    0.4907637
-:EIG00216:       0.4956250    0.4956250    0.4957657    0.4957657    0.4958383
-:EIG00221:       0.4965366    0.4969057    0.4969057    0.4987854    0.4987854
-:EIG00226:       0.4993494    0.4999151    0.4999151    0.5010660    0.5026564
-:EIG00231:       0.5026564    0.5050244    0.5050244    0.5081527    0.5583836
-:EIG00236:       0.5667771    0.5679327    0.5679327    0.5679820    0.5680149
-:EIG00241:       0.5680149    0.5962746    0.5962746    0.5963043    0.5966221
-:EIG00246:       0.5966221    0.5991641    0.6138596    0.6165022    0.6173336
- 
-:EIG00251:       0.6177892    0.6177892    0.6182516    0.6182516    0.6349918
-:EIG00256:       0.6372059    0.6418620    0.6418620    0.6456062    0.6456062
-:EIG00261:       0.6465592    0.6470883    0.6478651    0.6509734    0.6509734
-:EIG00266:       0.6509736    0.6516852    0.6516852    0.6530466    0.6530466
-:EIG00271:       0.6539816    0.6626961    0.6626961    0.6650237    0.6650237
-:EIG00276:       0.6690488    0.6690488    0.6695693    0.6731794    0.6783624
-:EIG00281:       0.6783624    0.6804541    0.6804541    0.6823394    0.6928053
-:EIG00286:       0.6955914    0.6955914    0.6980766    0.6997079    0.6997079
-:EIG00291:       0.7028864    0.7069758    0.7080498    0.7080498    0.7098732
-:EIG00296:       0.7101755    0.7101755    0.7107420    0.7115963    0.7115963
- 
-:EIG00301:       0.7163621    0.7163621    0.7166907    0.7170970    0.7170970
-:EIG00306:       0.7173204    0.7173204    0.7194587    0.7261138    0.7291963
-:EIG00311:       0.7354370    0.7354370    0.7365430    0.7381614    0.7381614
-:EIG00316:       0.7447612    0.7499028    0.7564483    0.7564483    0.7656683
-:EIG00321:       0.7656683    0.7657117    0.7669132    0.7669132    0.7704786
-:EIG00326:       0.7724146    0.7724146    0.7734757    0.7738781    0.7738781
-:EIG00331:       0.7742032    0.7850210    0.7850210    0.7851376    0.7851376
-:EIG00336:       0.7852429    0.7855721    0.7858858    0.7861274    0.7861274
-:EIG00341:       0.7869203    0.7869203    0.7877935    0.8036165    0.8043807
-:EIG00346:       0.8048716    0.8048716    0.8060761    0.8060761    0.8069224
- 
-:EIG00351:       0.8128389    0.8140733    0.8140733    0.8144722    0.8178621
-:EIG00356:       0.8178621    0.8345173    0.8470490    0.8470490    0.8546627
-:EIG00361:       0.8577835    0.8577835    0.8586586    0.8586586    0.8588655
-:EIG00366:       0.8760996    0.8760996    0.8769845    0.8776669    0.8778290
-:EIG00371:       0.8778290    0.8796903    0.8796903    0.8801969    0.8804008
-:EIG00376:       0.8806546    0.8806546    0.8811362    0.8824873    0.8824873
-:EIG00381:       0.8829341    0.8874963    0.8874963    0.8878484    0.8996429
-:EIG00386:       0.9001959    0.9001959    0.9004766    0.9004766    0.9048381
-:EIG00391:       0.9048833    0.9052430    0.9052430    0.9052903    0.9055396
-:EIG00396:       0.9060012    0.9060012    0.9075456    0.9075456    0.9090390
- 
-:EIG00401:       0.9090390    0.9091664    0.9116092    0.9124368    0.9124368
-:EIG00406:       0.9220735    0.9246364    0.9246364    0.9253807    0.9266282
-:EIG00411:       0.9266282    0.9472795    0.9472795    0.9526738    0.9578897
-:EIG00416:       0.9578897    0.9586008    0.9586008    0.9586131    0.9689427
-:EIG00421:       0.9703675    0.9703675    0.9709765    0.9786918    0.9788091
-:EIG00426:       0.9788091    0.9790813    0.9801077    0.9801077    0.9805271
-:EIG00431:       0.9805271    0.9932363    0.9933653    0.9933653    0.9948902
-:EIG00436:       0.9948902    0.9955025    1.0009490    1.0013145    1.0013145
-:EIG00441:       1.0032970    1.0032970    1.0043545    1.0088564    1.0099541
-:EIG00446:       1.0099541    1.0110722    1.0110722    1.0111731    1.0232308
- 
-:EIG00451:       1.0264578    1.0264578    1.0268395    1.0279189    1.0316002
-:EIG00456:       1.0316002    1.0320745    1.0322110    1.0322110    1.0357539
-:EIG00461:       1.0357539    1.0401612    1.0415158    1.0415158    1.0425120
-:EIG00466:       1.0485623    1.0485623    1.0577658    1.0583212    1.0594925
-:EIG00471:       1.0599078    1.0599078    1.0628924    1.0628924    1.0655540
-:EIG00476:       1.0655540    1.0659053    1.0726636    1.0726636    1.0913847
-:EIG00481:       1.0992582    1.1302744    1.1302744    1.1306154    1.1343119
-:EIG00486:       1.1343119    1.1517296    1.1553862    1.1562733    1.1562733
-:EIG00491:       1.1579307    1.1579307    1.1653554    1.1728473    1.1728473
-:EIG00496:       1.1761011    1.1823780    1.1823780    1.1824643    1.1864958
- 
-:EIG00501:       1.1871159    1.1871159    1.1890249    1.1890249    1.1918479
-:EIG00506:       1.1935616    1.2075152    1.2075152    1.2087927    1.2105633
-:EIG00511:       1.2105633    1.2106804    1.2107604    1.2107604    1.2127210
-:EIG00516:       1.2127210    1.2156109    1.2181393    1.2206871    1.2223091
-:EIG00521:       1.2223091    1.2226341    1.2226341    1.2271046    1.2271046
-:EIG00526:       1.2280923    1.2280923    1.2281232    1.2329569    1.2397948
-:EIG00531:       1.2397948    1.2399953    1.2401527    1.2410067    1.2416717
-:EIG00536:       1.2416717    1.2418179    1.2420679    1.2420679    1.2428919
-:EIG00541:       1.2428919    1.2428948    1.2428948    1.2436937    1.2443464
-:EIG00546:       1.2443464    1.2443486    1.2453236    1.2453236    1.2458602
- 
-:EIG00551:       1.2489612    1.2519960    1.2519960    1.2571139    1.2641676
-:EIG00556:       1.2649044    1.2649044    1.2687067    1.2767572    1.2767572
-:EIG00561:       1.2767699    1.2773018    1.2773018    1.2779821    1.2781795
-:EIG00566:       1.2781795    1.2796241    1.2801177    1.2801177    1.2870285
-:EIG00571:       1.2919050    1.2933989    1.2933989    1.2935200    1.2942337
-:EIG00576:       1.2942337    1.3059083    1.3119318    1.3119318    1.3191879
-:EIG00581:       1.3200971    1.3200971    1.3208242    1.3233258    1.3233258
-:EIG00586:       1.3250441    1.3250441    1.3260413    1.3281431    1.3281431
-:EIG00591:       1.3288522    1.3288522    1.3330104    1.3365721    1.3407117
-:EIG00596:       1.3466910    1.3468776    1.3468776    1.3473184    1.3473184
- 
-:EIG00601:       1.3479094    1.3479094    1.3482001    1.3485478    1.3485478
-:EIG00606:       1.3507264    1.3507264    1.3608974    1.3612845    1.3618905
-:EIG00611:       1.3618905    1.3621172    1.3624974    1.3624974    1.3627657
-:EIG00616:       1.3646184    1.3646184    1.3652549    1.3659207    1.3659207
-:EIG00621:       1.3663431    1.3675259    1.3675259    1.3744055    1.3744363
-:EIG00626:       1.3744363    1.3746068    1.3746068    1.3747625    1.3750782
-:EIG00631:       1.3777078    1.3780115    1.3780115    1.3783897    1.3783897
-:EIG00636:       1.3788773    1.3788773    1.3797227    1.3801312    1.3806024
-:EIG00641:       1.3806024    1.3880668    1.3923655    1.3931164    1.3931164
-:EIG00646:       1.4068333    1.4072470    1.4072470    1.4307357    1.4310178
- 
-:EIG00651:       1.4312996    1.4312996    1.4315600    1.4315600    1.4342941
-:EIG00656:       1.4400830    1.4400830    1.4402887    1.4421440    1.4421440
-:EIG00661:       1.4430499    1.4430499    1.4453828    1.4462029    1.4477240
-:EIG00666:       1.4477240    1.4488295    1.4488537    1.4488537    1.4492874
-:EIG00671:       1.4492874    1.4507966    1.4518474    1.4599348    1.4599348
-:EIG00676:       1.4620862    1.4646458    1.4683513    1.4683513    1.4710842
-:EIG00681:       1.4710842    1.4715595    1.4715595    1.4732281    1.4749985
-:EIG00686:       1.4754726    1.4754726    1.4768287    1.4774148    1.4774148
-:EIG00691:       1.4803751    1.4840467    1.4840467    1.4848257    1.4881513
-:EIG00696:       1.4881513    1.4884297    1.4887937    1.4887937    1.4978923
- 
-:EIG00701:       1.4995541    1.5004776    1.5004776    1.5015507    1.5018446
-:EIG00706:       1.5018446    1.5022408    1.5030588    1.5030588    1.5042565
-:EIG00711:       1.5042565    1.5046891    1.5047512    1.5047512    1.5130331
-:EIG00716:       1.5130331    1.5149820    1.5252778    1.5260889    1.5260889
-:EIG00721:       1.5286341    1.5286341    1.5317354    1.5351758    1.5351758
-:EIG00726:       1.5359703    1.5427452    1.5527304    1.5531049    1.5531049
-:EIG00731:       1.5535450    1.5537832    1.5537832    1.5585244    1.5585244
-:EIG00736:       1.5593065    1.5666599    1.5749853    1.5749853    1.5752153
-:EIG00741:       1.5758806    1.5758806    1.5809133    1.5811642    1.5814235
-:EIG00746:       1.5814235    1.5834683    1.5834683    1.5838637    1.5838637
- 
-:EIG00751:       1.5856394    1.5856394    1.5869152    1.5869152    1.5873465
-:EIG00756:       1.5880637    1.5930884    1.5959943    1.6012991    1.6039233
-:EIG00761:       1.6039233    1.6044127    1.6044127    1.6045179    1.6063088
-:EIG00766:       1.6063088    1.6117643    1.6117643    1.6166938    1.6208844
-:EIG00771:       1.6253022    1.6253022    1.6292573    1.6300530    1.6313278
-:EIG00776:       1.6343080    1.6343080    1.6416373    1.6421708    1.6421708
-:EIG00781:       1.6437194    1.6454839    1.6454839    1.6468934    1.6471177
-:EIG00786:       1.6471177    1.6471232    1.6471232    1.6471259    1.6481430
-:EIG00791:       1.6481430    1.6481604    1.6494749    1.6494749    1.6601325
-:EIG00796:       1.6601325    1.6604799    1.6607374    1.6607374    1.6611159
- 
-:EIG00801:       1.6621665    1.6621665    1.6623288    1.6634843    1.6634843
-:EIG00806:       1.6637136    1.6637136    1.6640808    1.6643699    1.6648048
-:EIG00811:       1.6675359    1.6675359    1.6753205    1.6753205    1.6759845
-:EIG00816:       1.6845614    1.6940508    1.6941475    1.6941475    1.6957068
-:EIG00821:       1.6957068    1.7041533    1.7125179    1.7125179    1.7136858
-:EIG00826:       1.7140945    1.7140945    1.7149241    1.7190352    1.7190352
-:EIG00831:       1.7230736    1.7265397    1.7271368    1.7271368    1.7282138
-:EIG00836:       1.7282138    1.7401668    1.7429295    1.7547950    1.7547950
-:EIG00841:       1.7570137    1.7581984    1.7581984    1.7585595    1.7585595
-:EIG00846:       1.7586794    1.7589776    1.7601533    1.7601533    1.7675929
- 
-:EIG00851:       1.7724215    1.7724215    1.7729700    1.7743460    1.7743460
-:EIG00856:       1.7765345    1.7765345    1.7834010    1.7837686    1.7837686
-:EIG00861:       1.7843988    1.7848048    1.7848048    1.7848414    1.7848670
-:EIG00866:       1.7862353    1.7862353    1.7865343    1.7865343    1.7866466
-:EIG00871:       1.7872869    1.7872869    1.7938683    1.7961519    1.7961519
-:EIG00876:       1.7988162    1.7989062    1.7989062    1.8038674    1.8061962
-:EIG00881:       1.8061962    1.8144390    1.8159430    1.8159430    1.8225993
-:EIG00886:       1.8262607    1.8290936    1.8298686    1.8298686    1.8303634
-:EIG00891:       1.8303634    1.8332540    1.8356443    1.8356443    1.8367486
-:EIG00896:       1.8371116    1.8371116    1.8518658    1.8518658    1.8523123
- 
-:EIG00901:       1.8572381    1.8590926    1.8610631    1.8610631    1.8705909
-:EIG00906:       1.8705909    1.8718211    1.8737132    1.8737132    1.8751465
-:EIG00911:       1.8751465    1.8833550    1.8846128    1.8846128    1.8856698
-:EIG00916:       1.8861210    1.8861210    1.8861985    1.8872756    1.8872756
-:EIG00921:       1.8943204    1.9038526    1.9038526    1.9038975    1.9046054
-:EIG00926:       1.9046144    1.9046144    1.9058464    1.9058464    1.9066618
-:EIG00931:       1.9066618    1.9091938    1.9110375    1.9117432    1.9239119
-:EIG00936:       1.9239119    1.9244054    1.9244054    1.9250169    1.9250583
-:EIG00941:       1.9250583    1.9275862    1.9275862    1.9280510    1.9284127
-:EIG00946:       1.9315407    1.9315407    1.9351093    1.9351093    1.9353041
- 
-:EIG00951:       1.9374811    1.9375044    1.9375044    1.9448991    1.9448991
-:EIG00956:       1.9458551    1.9476560    1.9479529    1.9479529    1.9512320
-:EIG00961:       1.9518453    1.9518453    1.9527324    1.9527324    1.9534562
-:EIG00966:       1.9539023    1.9539471    1.9539471    1.9543610    1.9550764
-:EIG00971:       1.9550764    1.9580645    1.9618555    1.9618752    1.9619425
-:EIG00976:       1.9619425    1.9624451    1.9624451    1.9633997    1.9636745
-:EIG00981:       1.9641417    1.9641417    1.9641891    1.9641891    1.9664825
-:EIG00986:       1.9718927    1.9729534    1.9729534    1.9743531    1.9743986
-:EIG00991:       1.9743986    1.9752555    1.9752555    1.9761701    1.9761701
-:EIG00996:       1.9838204    1.9853459    1.9959688    1.9959688    1.9975301
- 
-:EIG01001:       2.0020483    2.0020483    2.0071977    2.0071977    2.0097734
-:EIG01006:       2.0169672    2.0169672    2.0172989    2.0181907    2.0181907
-:EIG01011:       2.0196553    2.0209730    2.0211678    2.0211678    2.0228323
-:EIG01016:       2.0239661    2.0239661    2.0270171    2.0270171    2.0304015
-:EIG01021:       2.0393278    2.0447445    2.0448153    2.0448153    2.0463150
-:EIG01026:       2.0469547    2.0469547    2.0546445    2.0552414    2.0555917
-:EIG01031:       2.0555917    2.0566987    2.0566987    2.0575233    2.0576005
-:EIG01036:       2.0576005    2.0578836    2.0582587    2.0582587    2.0590287
-:EIG01041:       2.0590287    2.0591465    2.0614699    2.0614699    2.0623394
-:EIG01046:       2.0626025    2.0626025    2.0630130    2.0630130    2.0666506
- 
-:EIG01051:       2.0738634    2.0748160    2.0748160    2.0761124    2.0761905
-:EIG01056:       2.0761905    2.0934710    2.0942741    2.0942741    2.1002900
-:EIG01061:       2.1015839    2.1015839    2.1066343    2.1066343    2.1075838
-:EIG01066:       2.1086416    2.1086416    2.1090913    2.1101676    2.1159825
-:EIG01071:       2.1159825    2.1162614    2.1162614    2.1178859    2.1182133
-:EIG01076:       2.1182133    2.1196834    2.1196834    2.1201669    2.1201669
-:EIG01081:       2.1201800    2.1203074    2.1221533    2.1225933    2.1260764
-:EIG01086:       2.1260764    2.1282514    2.1493632    2.1493632    2.1493726
-:EIG01091:       2.1496252    2.1498495    2.1498495    2.1508133    2.1568655
-:EIG01096:       2.1570684    2.1570684    2.1571693    2.1571693    2.1572323
- 
-:EIG01101:       2.1572671    2.1572671    2.1576786    2.1576786    2.1577293
-:EIG01106:       2.1579063    2.1579399    2.1579399    2.1583308    2.1583308
-:EIG01111:       2.1596540    2.1624117    2.1624117    2.1669036    2.1669036
-:EIG01116:       2.1693195    2.1701069    2.1714379    2.1714379    2.1727283
-:EIG01121:       2.1764550    2.1764550    2.1798528    2.1804511    2.1804511
-:EIG01126:       2.1820844    2.1820844    2.1823345    2.1823971    2.1829901
-:EIG01131:       2.1829901    2.1832036    2.1832036    2.1840991    2.1840991
-:EIG01136:       2.1846021    2.1850105    2.1930014    2.1930014    2.1946816
-:EIG01141:       2.1973586    2.1973919    2.1973919    2.1976487    2.1987638
-:EIG01146:       2.1987638    2.1999564    2.1999564    2.2015079    2.2026639
- 
-:EIG01151:       2.2061958    2.2061958    2.2063256    2.2071669    2.2071669
-:EIG01156:       2.2073802    2.2082809    2.2084845    2.2084845    2.2102517
-:EIG01161:       2.2102517    2.2104054    2.2149878    2.2149878    2.2157068
-:EIG01166:       2.2178594    2.2178594    2.2179294    2.2187925    2.2195982
-:EIG01171:       2.2195982    2.2200576    2.2200576    2.2208811    2.2208811
-:EIG01176:       2.2218546    2.2220167    2.2220167    2.2222898    2.2223055
-:EIG01181:       2.2223055    2.2242659    2.2249833    2.2249833    2.2255958
-:EIG01186:       2.2264565    2.2289857    2.2289857    2.2316882    2.2366660
-:EIG01191:       2.2422378    2.2422378    2.2425875    2.2427688    2.2437470
-:EIG01196:       2.2437470    2.2452257    2.2452257    2.2470283    2.2470283
- 
-:EIG01201:       2.2478178    2.2504678    2.2504678    2.2514144    2.2519463
-:EIG01206:       2.2520289    2.2521332    2.2521332    2.2599301    2.2599301
-:EIG01211:       2.2717309    2.2717309    2.2724173    2.2724173    2.2736649
-:EIG01216:       2.2764845    2.2932502    2.3054140    2.3054140    2.3066955
-:EIG01221:       2.3098159    2.3098159    2.3401685    2.3418097    2.3418097
-:EIG01226:       2.3443911    2.3443911    2.3447961    2.3501411    2.3502265
-:EIG01231:       2.3511882    2.3511882    2.3540363    2.3546768    2.3546768
-:EIG01236:       2.3580037    2.3593271    2.3593271    2.3595852    2.3595852
-:EIG01241:       2.3652559    2.3795986    2.3795986    2.3796819    2.3812302
-:EIG01246:       2.3812302    2.3874442    2.3963225    2.3963225    2.3966956
- 
-:EIG01251:       2.3969815    2.3978004    2.3978004    2.3978223    2.3981591
-:EIG01256:       2.3981591    2.3999418    2.4003809    2.4003809    2.4005670
-:EIG01261:       2.4005670    2.4025009    2.4025009    2.4034169    2.4068749
-:EIG01266:       2.4073372    2.4073372    2.4073905    2.4078552    2.4078552
-:EIG01271:       2.4119845    2.4119845    2.4136542    2.4140410    2.4142493
-:EIG01276:       2.4142493    2.4169950    2.4176465    2.4177838    2.4177838
-:EIG01281:       2.4189834    2.4189834    2.4199879    2.4199879    2.4207271
-:EIG01286:       2.4228144    2.4228144    2.4230521    2.4235015    2.4235015
-:EIG01291:       2.4240689    2.4240689    2.4241654    2.4288599    2.4288599
-:EIG01296:       2.4334659    2.4353030    2.4394194    2.4395791    2.4395791
- 
-:EIG01301:       2.4396395    2.4396395    2.4396725    2.4396725    2.4403432
-:EIG01306:       2.4411182    2.4411182    2.4449758    2.4525852    2.4526134
-:EIG01311:       2.4526134    2.4541889    2.4558559    2.4558559    2.4574626
-:EIG01316:       2.4574626    2.4610676    2.4621970    2.4621970    2.4626155
-:EIG01321:       2.4695148    2.4695148    2.4700572    2.4706273    2.4706273
-:EIG01326:       2.4709130    2.4711906    2.4711906    2.4717826    2.4726632
-:EIG01331:       2.4726632    2.4726955    2.4726955    2.4777235    2.4846393
-:EIG01336:       2.4846952    2.4853638    2.4853638    2.4909135    2.4927278
-:EIG01341:       2.4927278    2.4964698    2.4964698    2.4981463
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-       Insulator, EF-inconsistency corrected
-:GAP  :    0.0068 Ry =     0.092 eV   (provided you have a proper k-mesh)
-         Bandranges (emin - emax) and occupancy:
-:BAN00088:  88   -0.419588   -0.366019  2.00000000
-:BAN00089:  89   -0.419588   -0.364104  2.00000000
-:BAN00090:  90   -0.391262   -0.362647  2.00000000
-:BAN00091:  91   -0.388136   -0.355682  2.00000000
-:BAN00092:  92   -0.360987   -0.335063  2.00000000
-:BAN00093:  93   -0.348823   -0.273102  2.00000000
-:BAN00094:  94   -0.345415   -0.273102  2.00000000
-:BAN00095:  95   -0.340453   -0.270240  2.00000000
-:BAN00096:  96   -0.305154   -0.264025  2.00000000
-:BAN00097:  97   -0.269008   -0.231331  2.00000000
-:BAN00098:  98   -0.185895   -0.159347  2.00000000
-:BAN00099:  99   -0.152588   -0.140483  0.00000000
-:BAN00100: 100   -0.145422   -0.140483  0.00000000
-:BAN00101: 101   -0.120026   -0.064289  0.00000000
-:BAN00102: 102   -0.064289   -0.037866  0.00000000
-:BAN00103: 103   -0.063650   -0.024972  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.1593467417
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.773184
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6475 1.1024 0.0202 0.0029 0.3708 0.4836 0.2481 0.0023 0.0043 0.0027 0.0011 0.0095
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6475 -1.1303    1.1024 -0.6025    0.0202 -0.7663    0.0029 -0.7800
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:            -0.05694    -5.64853     5.70547       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.944595
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6417 1.2690 0.0297 0.0041 0.4542 0.4749 0.3398 0.0031 0.0093 0.0109 0.0024 0.0035
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6417 -1.2273    1.2690 -0.6870    0.0297 -0.6987    0.0041 -0.7867
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.58392    -0.53136    -2.59678     4.18071       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.961383
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6435 1.2837 0.0299 0.0041 0.4560 0.4800 0.3476 0.0029 0.0107 0.0107 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6435 -1.2290    1.2837 -0.6824    0.0299 -0.7147    0.0041 -0.8117
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.41729    -0.12576    -2.61708     4.03436       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.968499
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6435 1.2900 0.0302 0.0041 0.4746 0.4763 0.3391 0.0030 0.0107 0.0109 0.0029 0.0029
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6435 -1.2275    1.2900 -0.6810    0.0302 -0.7074    0.0041 -0.8058
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.23911    -0.17992    -2.31751     4.55662       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.974153
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6437 1.2958 0.0301 0.0041 0.3448 0.4736 0.4774 0.0087 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6437 -1.2268    1.2958 -0.6779    0.0301 -0.7099    0.0041 -0.8091
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.37061    -2.09352    -2.27711       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.984605
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6444 1.3053 0.0302 0.0041 0.3605 0.4651 0.4798 0.0087 0.0051 0.0029 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6444 -1.2176    1.3053 -0.6652    0.0302 -0.7141    0.0041 -0.8076
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.73509    -1.49616    -2.23893       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.974560
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6443 1.2952 0.0304 0.0042 0.3387 0.4785 0.4779 0.0085 0.0051 0.0029 0.0029 0.0113
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6443 -1.2295    1.2952 -0.6830    0.0304 -0.7123    0.0042 -0.8053
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.66660    -2.35055    -2.31605       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.973727
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6449 1.2935 0.0309 0.0041 0.3367 0.4768 0.4804 0.0087 0.0051 0.0025 0.0032 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6449 -1.2226    1.2935 -0.6766    0.0309 -0.6946    0.0041 -0.7970
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.75042    -2.27782    -2.47260       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.976446
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6439 1.2978 0.0301 0.0041 0.3445 0.4779 0.4757 0.0087 0.0051 0.0024 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6439 -1.2262    1.2978 -0.6769    0.0301 -0.7092    0.0041 -0.8093
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.42175    -2.26896    -2.15277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.971571
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6438 1.2927 0.0305 0.0041 0.3379 0.4774 0.4774 0.0088 0.0051 0.0029 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6438 -1.2258    1.2927 -0.6791    0.0305 -0.7057    0.0041 -0.8046
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.66265    -2.33205    -2.33057       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.971306
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6442 1.2918 0.0308 0.0041 0.3362 0.4778 0.4780 0.0087 0.0051 0.0028 0.0031 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6442 -1.2214    1.2918 -0.6753    0.0308 -0.6950    0.0041 -0.7974
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.73979    -2.35626    -2.38352       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.979111
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6435 1.3007 0.0301 0.0041 0.4768 0.4768 0.3474 0.0030 0.0109 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6435 -1.2228    1.3007 -0.6720    0.0301 -0.7066    0.0041 -0.8063
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.15966    -0.04949    -2.16441     4.32410       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986588
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6430 1.3088 0.0301 0.0041 0.3558 0.9530 0.0000 0.0030 0.0221 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6430 -1.2197    1.3088 -0.6652    0.0301 -0.7037    0.0041 -0.8046
-:VZZ013: EFG INSIDE SPHERE  13 =     4.039807      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -164.265871071
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.935905869      0.000000000      0.000000000    162.935905869
-
-:1S 001: 1S                 -19.717046485 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     17.856815952     17.494911073     -3.576864897      0.000000000
-
-:1S 002: 1S                 -19.655944286 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     26.864596210    -25.697522552     -7.832232390      0.000000000
-
-:1S 003: 1S                 -19.662656954 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     10.150576660     -1.209867128     10.078215520      0.000000000
-
-:1S 004: 1S                 -19.649203676 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      1.755302947      0.000000000      0.000000000     -1.755302947
-
-:1S 005: 1S                 -19.649089376 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM      3.082201926      0.000000000      0.000000000     -3.082201926
-
-:1S 006: 1S                 -19.629891223 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      6.897877627      0.000000000      0.000000000      6.897877627
-
-:1S 007: 1S                 -19.646013403 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM     13.052807598      0.000000000      0.000000000     13.052807598
-
-:1S 008: 1S                 -19.645809252 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      7.248770719      0.000000000      0.000000000     -7.248770719
-
-:1S 009: 1S                 -19.646743756 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      2.651266860      0.000000000      0.000000000     -2.651266860
-
-:1S 010: 1S                 -19.645026776 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      0.485147345      0.000000000      0.000000000      0.485147345
-
-:1S 011: 1S                 -19.642052372 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.759176948      0.130293399     -5.757702905      0.000000000
-
-:1S 012: 1S                 -19.640242914 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.636252764 Ry
-:CINT Core integral, Spin Up atom    1      1.99975784
-:CINT Core integral, Spin Up atom    2      1.99975300
-:CINT Core integral, Spin Up atom    3      1.99975305
-:CINT Core integral, Spin Up atom    4      1.99975256
-:CINT Core integral, Spin Up atom    5      1.99975257
-:CINT Core integral, Spin Up atom    6      1.99975206
-:CINT Core integral, Spin Up atom    7      1.99975232
-:CINT Core integral, Spin Up atom    8      1.99975258
-:CINT Core integral, Spin Up atom    9      1.99975249
-:CINT Core integral, Spin Up atom   10      1.99975244
-:CINT Core integral, Spin Up atom   11      1.99975248
-:CINT Core integral, Spin Up atom   12      1.99975236
-:CINT Core integral, Spin Up atom   13      1.99975234
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.688942        0.000000      122.787105      127.476047
-:RTO002:   2        4.570866        0.000000      122.738950      127.309816
-:RTO003:   3        4.587331        0.000000      122.738215      127.325546
-:RTO004:   4        4.583285        0.000000      122.731072      127.314357
-:RTO005:   5        4.584626        0.000000      122.731150      127.315776
-:RTO006:   6        4.587401        0.000000      122.723869      127.311270
-:RTO007:   7        4.587108        0.000000      122.727596      127.314704
-:RTO008:   8        4.593908        0.000000      122.731513      127.325421
-:RTO009:   9        4.585482        0.000000      122.730046      127.315528
-:RTO010:  10        4.584775        0.000000      122.729281      127.314056
-:RTO011:  11        4.587679        0.000000      122.730064      127.317742
-:RTO012:  12        4.581630        0.000000      122.728330      127.309960
-:RTO013:  13        4.577677        0.000000      122.728466      127.306143
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=  100.0932306
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.7729407
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9443474
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9611359
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9682519
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9739068
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9843570
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9743114
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9734802
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9761990
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9713226
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9710563
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9788646
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9863406
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98789
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   98.0147607
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8514720
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        4.0001087
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9974177
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        4.0100032
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        4.0096255
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0215648
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        4.0165310
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        4.0101331
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        4.0116783
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        4.0131108
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        4.0119943
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        4.0144771
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        4.0148700
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0954814
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0689103
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0467652
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0535293
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0466934
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0485400
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0540837
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0474718
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0464239
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0536336
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0526079
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0467869
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0390123
-
-:DIS  :  CHARGE DISTANCE       ( 0.0954814 for atom    1 spin 1)      0.0544851
-:BIG check (qbig,qrms,qtot)    0.318D-01   0.396D-01   0.545D-01
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           5        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.76955 DISTAN  3.267E+00 % 
-:CHARG:  CLM CHARGE   /ATOM     10.35918 DISTAN  7.127E-01 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 4  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 5  1.7255E-01  1.0000E+00  8.6930E-01  1.0000E+00
-:INFO :  Number of Memory Steps    5 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   3.369702E+00   0.000000E+00   9.058840E-01   3.643888E+00   7.013555E+00   0.000000E+00
-   2   1.859635E-01   0.000000E+00   9.106589E-01   1.112104E+00   1.298056E+00   0.000000E+00
-   3   7.136138E-02   0.000000E+00   9.185333E-01   2.434840E-01   3.148742E-01   0.000000E+00
-   4   4.703533E-05   0.000000E+00   4.430829E-01   4.811194E-04   5.408539E-04   0.000000E+00
-   5   1.006845E-15   0.000000E+00   4.489151E-01   4.264125E-05   4.796544E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.123D+01  0.108D+01
-:INFO :   Ratio Explained   7.541E-03
-Expected diagonalization  4.8718E-05  2.5000E-04
-:INFO :  Singular value   7.014E+00 Weight   1.000E+00 Projections   1.780E+01  9.305E-02
-:INFO :  Singular value   1.300E+00 Weight   1.000E+00 Projections  -2.430E+00  4.562E-01
-:INFO :  Singular value   3.144E-01 Weight   1.000E+00 Projections  -1.507E+01 -1.281E+00
-:INFO :  Singular value   5.412E-04 Weight   8.242E-01 Projections   7.838E-01  2.322E+01
-:INFO :  Singular value   4.793E-05 Weight   3.546E-02 Projections  -1.511E+00 -3.453E+00
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    65.51  2.373E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    50.71  1.383E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.87
-:INFO :  Bounds         0.251D+00  0.200D+00  0.197D+00  0.197D+00
-:DIRM :  MEMORY 5/8 RESCALE   4.39 RED 0.692 PRED 0.869 NEXT 0.762 COND 1.38E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       6.25
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.976E-01 |PRATT|= 6.837E-01 ANGLE=  11.1 DEGREES
-:DIRQ :  |MSR1|= 4.063E-01 |PRATT|= 9.597E-01 ANGLE=  14.5 DEGREES
-:DIR  :  |MSR1|= 5.685E-01 |PRATT|= 1.178E+00 ANGLE=  15.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.197  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   98.9265790
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8259528
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9765827
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9819005
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9911780
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9931459
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0044752
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9975436
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9929706
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9956201
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9940764
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9929652
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9977120
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9989325
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.26828800
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM        106.051          0.000          0.000       -106.051 partial forces
-:FOR002:   2.ATOM         61.182        -53.465         29.744          0.000 partial forces
-:FOR003:   3.ATOM         14.718          2.904         14.429          0.000 partial forces
-:FOR004:   4.ATOM          6.564          0.065         -6.563          0.000 partial forces
-:FOR005:   5.ATOM          0.673          0.000          0.000         -0.673 partial forces
-:FOR006:   6.ATOM         20.836          0.000          0.000         20.836 partial forces
-:FOR007:   7.ATOM          8.473          0.000          0.000         -8.473 partial forces
-:FOR008:   8.ATOM         19.207          0.000          0.000        -19.207 partial forces
-:FOR009:   9.ATOM         10.453          0.000          0.000         10.453 partial forces
-:FOR010:  10.ATOM          5.681          0.000          0.000          5.681 partial forces
-:FOR011:  11.ATOM          4.046          0.000          0.000         -4.046 partial forces
-:FOR012:  12.ATOM          8.603         -1.620          8.449          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -53.025         91.843          0.000 partial forces
-:FCA002:   2.ATOM                       -53.465         29.744          0.000 partial forces
-:FCA003:   3.ATOM                         2.904         14.429          0.000 partial forces
-:FCA004:   4.ATOM                         0.065         -6.563          0.000 partial forces
-:FCA005:   5.ATOM                        -0.336         -0.582          0.000 partial forces
-:FCA006:   6.ATOM                        10.418         18.044          0.000 partial forces
-:FCA007:   7.ATOM                        -8.473          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -9.604        -16.634          0.000 partial forces
-:FCA009:   9.ATOM                        10.453          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         2.841          4.920          0.000 partial forces
-:FCA011:  11.ATOM                        -4.046          0.000          0.000 partial forces
-:FCA012:  12.ATOM                        -1.620          8.449          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -61.228489414    61.228489414     0.000000000 partial forces
-:FGL002:   2.ATOM               -61.736247501    -1.124412652     0.000000000 partial forces
-:FGL003:   3.ATOM                 3.353503416    16.105283655     0.000000000 partial forces
-:FGL004:   4.ATOM                 0.075067778    -6.525839290     0.000000000 partial forces
-:FGL005:   5.ATOM                -0.388281579    -0.776563157     0.000000000 partial forces
-:FGL006:   6.ATOM                12.029436997    24.058873994     0.000000000 partial forces
-:FGL007:   7.ATOM                -9.783380141    -4.891690071     0.000000000 partial forces
-:FGL008:   8.ATOM               -11.089352182   -22.178704365     0.000000000 partial forces
-:FGL009:   9.ATOM                12.070078863     6.035039431     0.000000000 partial forces
-:FGL010:  10.ATOM                 3.280162517     6.560325033     0.000000000 partial forces
-:FGL011:  11.ATOM                -4.671989113    -2.335994556     0.000000000 partial forces
-:FGL012:  12.ATOM                -1.870651645     7.513564572     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE007:  7. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11507E+01
-:EFG001:                        EFG         =     4.19055   *10**21  V / m**2
-                               V20  TOT/SRF=     3.62913     0.16536
-                               V22  TOT/SRF=     1.33128    -0.96530
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.76400    0.00000    0.00000       -0.76400    0.00000    0.00000
-              0.00000   -3.42655    0.00000        0.00000   -3.42655    0.00000
-              0.00000    0.00000    4.19055        0.00000    0.00000    4.19055
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.63537
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11678E+01
-:EFG002:                        EFG         =     2.16029   *10**21  V / m**2
-                               V20  TOT/SRF=     1.87086    -1.02056
-                               V22  TOT/SRF=     0.32949    -0.09868
-                               V22M TOT/SRF=    -0.45308    -0.04486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.75066   -0.45308    0.00000       -0.51993    0.00000    0.00000
-             -0.45308   -1.40963    0.00000        0.00000   -1.64036    0.00000
-              0.00000    0.00000    2.16029        0.00000    0.00000    2.16029
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5092  0.0000
-                                     -0.5092  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.0
-
-:ETA002:                         ASYMM. ETA =     0.51865
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11555E+01
-:EFG003:                        EFG         =     2.19889   *10**21  V / m**2
-                               V20  TOT/SRF=     1.90430    -0.97759
-                               V22  TOT/SRF=     0.46708    -0.00443
-                               V22M TOT/SRF=    -0.08548     0.01859
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.63237   -0.08548    0.00000       -0.62461    0.00000    0.00000
-             -0.08548   -1.56652    0.00000        0.00000   -1.57428    0.00000
-              0.00000    0.00000    2.19889        0.00000    0.00000    2.19889
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0908  0.0000
-                                     -0.0908  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         5.2
-
-:ETA003:                         ASYMM. ETA =     0.43188
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11460E+01
-:EFG004:                        EFG         =     2.56933   *10**21  V / m**2
-                               V20  TOT/SRF=     2.22511    -0.96460
-                               V22  TOT/SRF=     0.02908    -0.00841
-                               V22M TOT/SRF=    -0.14913    -0.00138
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.25558   -0.14913    0.00000       -1.13272    0.00000    0.00000
-             -0.14913   -1.31375    0.00000        0.00000   -1.43661    0.00000
-              0.00000    0.00000    2.56933        0.00000    0.00000    2.56933
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8238  0.0000
-                                     -0.8238  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        39.5
-
-:ETA004:                         ASYMM. ETA =     0.11827
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11431E+01
-:EFG005:                        EFG         =     2.48121   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.13824     0.48648
-                               V22  TOT/SRF=     1.82404    -0.83713
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.48121    0.00000    0.00000        2.48121    0.00000    0.00000
-              0.00000   -1.16688    0.00000        0.00000   -1.16688    0.00000
-              0.00000    0.00000   -1.31433        0.00000    0.00000   -1.31433
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.05943
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11457E+01
-:EFG006:                        EFG         =     1.85624   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09212     0.51862
-                               V22  TOT/SRF=     1.22570    -0.92618
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.85624    0.00000    0.00000        1.85624    0.00000    0.00000
-              0.00000   -0.59516    0.00000        0.00000   -0.59516    0.00000
-              0.00000    0.00000   -1.26108        0.00000    0.00000   -1.26108
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.35874
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11512E+01
-:EFG007:                        EFG         =     2.63918   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.14290     0.47537
-                               V22  TOT/SRF=     1.97933    -0.85583
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63918    0.00000    0.00000        2.63918    0.00000    0.00000
-              0.00000   -1.31948    0.00000        0.00000   -1.31948    0.00000
-              0.00000    0.00000   -1.31970        0.00000    0.00000   -1.31970
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.00009
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11405E+01
-:EFG008:                        EFG         =     2.76706   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.24658     0.48880
-                               V22  TOT/SRF=     2.04734    -0.81967
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.76706    0.00000    0.00000        2.76706    0.00000    0.00000
-              0.00000   -1.32762    0.00000        0.00000   -1.32762    0.00000
-              0.00000    0.00000   -1.43943        0.00000    0.00000   -1.43943
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.04041
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11421E+01
-:EFG009:                        EFG         =     2.49790   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.03443     0.48811
-                               V22  TOT/SRF=     1.90067    -0.83847
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.49790    0.00000    0.00000        2.49790    0.00000    0.00000
-              0.00000   -1.30345    0.00000        0.00000   -1.30345    0.00000
-              0.00000    0.00000   -1.19445        0.00000    0.00000   -1.19445
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04363
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11426E+01
-:EFG010:                        EFG         =     2.65475   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.15053     0.48026
-                               V22  TOT/SRF=     1.99049    -0.82975
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.65475    0.00000    0.00000        2.65475    0.00000    0.00000
-              0.00000   -1.32623    0.00000        0.00000   -1.32623    0.00000
-              0.00000    0.00000   -1.32852        0.00000    0.00000   -1.32852
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00086
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11362E+01
-:EFG011:                        EFG         =     2.73854   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.20582     0.47176
-                               V22  TOT/SRF=     2.04236    -0.82690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.73854    0.00000    0.00000        2.73854    0.00000    0.00000
-              0.00000   -1.34618    0.00000        0.00000   -1.34618    0.00000
-              0.00000    0.00000   -1.39236        0.00000    0.00000   -1.39236
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.01686
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11368E+01
-:EFG012:                        EFG         =     2.43285   *10**21  V / m**2
-                               V20  TOT/SRF=     2.10691    -0.97890
-                               V22  TOT/SRF=     0.01167     0.00842
-                               V22M TOT/SRF=    -0.03665     0.00551
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.20476   -0.03665    0.00000       -1.17796    0.00000    0.00000
-             -0.03665   -1.22810    0.00000        0.00000   -1.25489    0.00000
-              0.00000    0.00000    2.43285        0.00000    0.00000    2.43285
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.7311  0.0000
-                                     -0.7311  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        36.2
-
-:ETA012:                         ASYMM. ETA =     0.03162
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11291E+01
-:EFG013:                        EFG         =     2.29436   *10**21  V / m**2
-                               V20  TOT/SRF=     1.98698    -0.98700
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.14718    0.00000    0.00000       -1.14718    0.00000    0.00000
-              0.00000   -1.14718    0.00000        0.00000   -1.14718    0.00000
-              0.00000    0.00000    2.29436        0.00000    0.00000    2.29436
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    238.003524826      0.000000000      0.000000000   -238.003524826
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     50.745123390    -44.174438180    -24.973717372      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     58.785128386     58.097635192      8.964156650      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     20.907302420      1.338892856    -20.864387371      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      7.639412969      0.000000000      0.000000000      7.639412969
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     70.223521488      0.000000000      0.000000000     70.223521488
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      6.244555277      0.000000000      0.000000000      6.244555277
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     11.232385678      0.000000000      0.000000000    -11.232385678
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     18.192895036      0.000000000      0.000000000     18.192895036
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      5.167672963      0.000000000      0.000000000      5.167672963
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      4.824362102      0.000000000      0.000000000      4.824362102
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM     14.010608766      7.062601552     12.100281704      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8313135E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8313135E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7500639E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7500639E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7519944E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7519944E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7455038E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7455038E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7478580E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7478580E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7697492E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7697492E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7451019E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7451019E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7489781E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7489781E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7473644E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7473644E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7467001E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7467001E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7453008E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7453008E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7574208E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7574208E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7549568E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7549568E-03
-:DEN  : DENSITY INTEGRAL  =         -1613.08050237   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.67447   0.12826
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.81246  -2.67447  -1.13799 v5,v5c,v5x   0.06927   0.12826  -0.05899
-:VZERY:v0,v0c,v0x  -0.17576   0.00000  -0.17576 v5,v5c,v5x  -0.17576   0.00000  -0.17576
-:VZERX:v0,v0c,v0x  -0.27279  -0.08206  -0.19073 v5,v5c,v5x  -0.12609   0.04069  -0.16679
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1300
-             APW+lo
-:E1_0001: E( 1)=   -0.6030
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2270
-             APW+lo
-:E1_0002: E( 1)=   -0.6870
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2290
-             APW+lo
-:E1_0003: E( 1)=   -0.6820
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2280
-             APW+lo
-:E1_0004: E( 1)=   -0.6810
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2270
-             APW+lo
-:E1_0005: E( 1)=   -0.6780
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2180
-             APW+lo
-:E1_0006: E( 1)=   -0.6650
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2300
-             APW+lo
-:E1_0007: E( 1)=   -0.6830
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2230
-             APW+lo
-:E1_0008: E( 1)=   -0.6770
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2260
-             APW+lo
-:E1_0009: E( 1)=   -0.6770
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2260
-             APW+lo
-:E1_0010: E( 1)=   -0.6790
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2210
-             APW+lo
-:E1_0011: E( 1)=   -0.6750
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2230
-             APW+lo
-:E1_0012: E( 1)=   -0.6720
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.3593
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2200
-             APW+lo
-:E1_0013: E( 1)=   -0.6650
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6488022   -1.5876110   -1.5876110   -1.5808738   -1.5808738
-:EIG00006:      -1.5771128   -1.5523991   -1.4474519   -1.4469554   -1.4469554
-:EIG00011:      -1.4406942   -1.4406942   -1.4143127   -1.3806160   -1.3806160
-:EIG00016:      -1.3779114   -1.3718300   -1.3718300   -1.3154855   -1.2209867
-:EIG00021:      -1.2168646   -1.2168646   -1.2137909   -1.2137909   -1.1716115
-:EIG00026:      -1.1417745   -1.1417745   -1.1415707   -1.1216858   -1.1216858
-:EIG00031:      -1.0833630   -1.0426560   -1.0414669   -1.0414669   -1.0220763
-:EIG00036:      -1.0220763   -0.9451823   -0.8657711   -0.8650690   -0.8650690
-:EIG00041:      -0.8590816   -0.8590816   -0.8491048   -0.8490760   -0.8463166
-:EIG00046:      -0.8463166   -0.8121075   -0.8121075   -0.7589726   -0.7509588
- 
-:EIG00051:      -0.7435635   -0.7414151   -0.7414151   -0.7121892   -0.7121892
-:EIG00056:      -0.6983964   -0.6744789   -0.6744789   -0.6690062   -0.6690062
-:EIG00061:      -0.6661788   -0.6559638   -0.6541753   -0.6541753   -0.6470746
-:EIG00066:      -0.6465790   -0.6465790   -0.6463962   -0.6461679   -0.6461679
-:EIG00071:      -0.6400930   -0.5666713   -0.5666713   -0.5267357   -0.5187262
-:EIG00076:      -0.5187262   -0.5143946   -0.5142765   -0.5133304   -0.5133304
-:EIG00081:      -0.5117145   -0.5117145   -0.5096862   -0.4850143   -0.4469515
-:EIG00086:      -0.4469515   -0.4440103   -0.4430267   -0.4430267   -0.4155231
-:EIG00091:      -0.4155231   -0.3861203   -0.2970182   -0.2967789   -0.2967789
-:EIG00096:      -0.2929914   -0.2929914   -0.2135396   -0.1928806   -0.1928806
- 
-:EIG00101:      -0.0896368   -0.0858610   -0.0858610   -0.0803663   -0.0803663
-:EIG00106:      -0.0260632    0.0493348    0.0531743    0.0531743    0.0589507
-:EIG00111:       0.0630152    0.0630152    0.0999107    0.1100960    0.1204419
-:EIG00116:       0.1421943    0.1421943    0.1433158    0.1437831    0.1437831
-:EIG00121:       0.1517787    0.1847453    0.1853917    0.1916284    0.1916284
-:EIG00126:       0.1958508    0.1958508    0.1962705    0.1962705    0.1965952
-:EIG00131:       0.1968187    0.1968187    0.1977445    0.2064717    0.2064717
-:EIG00136:       0.2070263    0.2073274    0.2073274    0.2086137    0.2137828
-:EIG00141:       0.2793858    0.2805304    0.2805304    0.2814205    0.2814205
-:EIG00146:       0.2815321    0.3088621    0.3088621    0.3094758    0.3096975
- 
-:EIG00151:       0.3096975    0.3117822    0.3306489    0.3313992    0.3321420
-:EIG00156:       0.3321420    0.3339571    0.3339571    0.3397971    0.3437345
-:EIG00161:       0.3549096    0.3550098    0.3550098    0.3585866    0.3585866
-:EIG00166:       0.3808246    0.3850177    0.3864843    0.3871580    0.3871580
-:EIG00171:       0.3874690    0.3874690    0.3909237    0.4007361    0.4007975
-:EIG00176:       0.4007975    0.4015524    0.4015524    0.4021437    0.4195096
-:EIG00181:       0.4209934    0.4209934    0.4266376    0.4266376    0.4271131
-:EIG00186:       0.4272304    0.4272304    0.4289882    0.4289882    0.4321221
-:EIG00191:       0.4339515    0.4339515    0.4346091    0.4346091    0.4349573
-:EIG00196:       0.4384980    0.4508513    0.4618330    0.4618330    0.4696546
- 
-:EIG00201:       0.4702375    0.4702375    0.4704373    0.4704373    0.4718753
-:EIG00206:       0.4743521    0.4743521    0.4768521    0.4768521    0.4802807
-:EIG00211:       0.4802807    0.4809062    0.4817056    0.4817056    0.4817935
-:EIG00216:       0.4851903    0.4851903    0.4856345    0.4856345    0.4856398
-:EIG00221:       0.4861993    0.4870168    0.4981703    0.4981703    0.4982495
-:EIG00226:       0.4982495    0.4988919    0.4990097    0.5011754    0.5015871
-:EIG00231:       0.5015871    0.5026636    0.5026636    0.5064528    0.5586182
-:EIG00236:       0.5656141    0.5681520    0.5681520    0.5685652    0.5685652
-:EIG00241:       0.5695501    0.5980169    0.5980169    0.5983649    0.5983649
-:EIG00246:       0.5986002    0.6002853    0.6071681    0.6091103    0.6172839
- 
-:EIG00251:       0.6175878    0.6175878    0.6178178    0.6185211    0.6187295
-:EIG00256:       0.6187295    0.6191858    0.6191858    0.6203662    0.6203662
-:EIG00261:       0.6221631    0.6275456    0.6373641    0.6375450    0.6375450
-:EIG00266:       0.6421279    0.6421279    0.6446922    0.6450211    0.6450211
-:EIG00271:       0.6489333    0.6498475    0.6498475    0.6524910    0.6524910
-:EIG00276:       0.6534178    0.6534178    0.6539749    0.6720710    0.6726506
-:EIG00281:       0.6726506    0.6739953    0.6739953    0.6757847    0.6758117
-:EIG00286:       0.6906310    0.6906310    0.6911044    0.6919259    0.6919259
-:EIG00291:       0.6969486    0.6984759    0.7027725    0.7027725    0.7029763
-:EIG00296:       0.7039176    0.7039176    0.7065032    0.7073048    0.7073048
- 
-:EIG00301:       0.7084972    0.7097415    0.7097415    0.7113369    0.7113369
-:EIG00306:       0.7121237    0.7124455    0.7124455    0.7141824    0.7148050
-:EIG00311:       0.7152959    0.7170967    0.7170967    0.7175710    0.7175710
-:EIG00316:       0.7180628    0.7232281    0.7267297    0.7267297    0.7657681
-:EIG00321:       0.7657681    0.7661899    0.7661899    0.7662628    0.7696455
-:EIG00326:       0.7731285    0.7748232    0.7748232    0.7752797    0.7752797
-:EIG00331:       0.7753599    0.7862875    0.7877252    0.7877683    0.7877683
-:EIG00336:       0.7879519    0.7880299    0.7880299    0.7882353    0.7882353
-:EIG00341:       0.7885161    0.7886913    0.7886913    0.7898205    0.8011741
-:EIG00346:       0.8059926    0.8066600    0.8066600    0.8071402    0.8072948
- 
-:EIG00351:       0.8072948    0.8106893    0.8117289    0.8117289    0.8154070
-:EIG00356:       0.8154070    0.8172757    0.8172757    0.8339434    0.8539182
-:EIG00361:       0.8594963    0.8594963    0.8595222    0.8600261    0.8600261
-:EIG00366:       0.8700573    0.8700573    0.8724394    0.8724394    0.8728284
-:EIG00371:       0.8755875    0.8757906    0.8757906    0.8778656    0.8778656
-:EIG00376:       0.8778862    0.8780335    0.8783234    0.8783234    0.8803589
-:EIG00381:       0.8809760    0.8815474    0.8821543    0.8821543    0.8833536
-:EIG00386:       0.8833536    0.8839989    0.9003118    0.9004529    0.9004529
-:EIG00391:       0.9008650    0.9008650    0.9048654    0.9052871    0.9057137
-:EIG00396:       0.9057137    0.9058518    0.9059606    0.9059606    0.9067569
- 
-:EIG00401:       0.9067569    0.9070253    0.9092102    0.9092102    0.9116038
-:EIG00406:       0.9203226    0.9242216    0.9242216    0.9252670    0.9252670
-:EIG00411:       0.9255201    0.9255201    0.9258330    0.9522428    0.9584211
-:EIG00416:       0.9584211    0.9585848    0.9585848    0.9589189    0.9616082
-:EIG00421:       0.9622835    0.9622835    0.9649868    0.9724093    0.9724093
-:EIG00426:       0.9809700    0.9812122    0.9812122    0.9815334    0.9823154
-:EIG00431:       0.9823154    0.9935338    0.9939217    0.9939217    0.9951923
-:EIG00436:       0.9951923    0.9955304    0.9986748    1.0020745    1.0020745
-:EIG00441:       1.0029694    1.0029694    1.0031916    1.0038823    1.0123418
-:EIG00446:       1.0125752    1.0125752    1.0127200    1.0127200    1.0170801
- 
-:EIG00451:       1.0228199    1.0229668    1.0229668    1.0250749    1.0313289
-:EIG00456:       1.0313289    1.0317626    1.0317626    1.0319967    1.0323908
-:EIG00461:       1.0323908    1.0390711    1.0396755    1.0400558    1.0400558
-:EIG00466:       1.0460317    1.0460317    1.0513589    1.0585656    1.0598475
-:EIG00471:       1.0602868    1.0602868    1.0623265    1.0623265    1.0660696
-:EIG00476:       1.0660696    1.0666255    1.0714334    1.0714334    1.0806898
-:EIG00481:       1.0952649    1.1295299    1.1295299    1.1295995    1.1316187
-:EIG00486:       1.1316187    1.1480174    1.1538836    1.1545847    1.1545847
-:EIG00491:       1.1561242    1.1561242    1.1588320    1.1588320    1.1597658
-:EIG00496:       1.1648972    1.1662220    1.1662220    1.1807848    1.1815000
- 
-:EIG00501:       1.1864949    1.1870428    1.1870428    1.1878839    1.1878839
-:EIG00506:       1.1920714    1.2021999    1.2021999    1.2034414    1.2064196
-:EIG00511:       1.2064196    1.2077831    1.2111926    1.2111926    1.2114039
-:EIG00516:       1.2114039    1.2117271    1.2133524    1.2172037    1.2173724
-:EIG00521:       1.2173724    1.2184910    1.2184910    1.2187790    1.2222782
-:EIG00526:       1.2222782    1.2257433    1.2257433    1.2266694    1.2286021
-:EIG00531:       1.2287233    1.2287233    1.2288358    1.2291665    1.2291665
-:EIG00536:       1.2292983    1.2292983    1.2324096    1.2328498    1.2382116
-:EIG00541:       1.2382116    1.2400933    1.2400951    1.2400951    1.2409349
-:EIG00546:       1.2414835    1.2414835    1.2415326    1.2417232    1.2421230
- 
-:EIG00551:       1.2421230    1.2424059    1.2426174    1.2426174    1.2513733
-:EIG00556:       1.2513733    1.2546455    1.2581860    1.2743183    1.2743183
-:EIG00561:       1.2768735    1.2768735    1.2768919    1.2799751    1.2799751
-:EIG00566:       1.2802071    1.2803877    1.2803877    1.2817003    1.2843001
-:EIG00571:       1.2949090    1.2949171    1.2951730    1.2951730    1.2954851
-:EIG00576:       1.2954851    1.3030867    1.3030867    1.3035142    1.3164727
-:EIG00581:       1.3173140    1.3173140    1.3183674    1.3199242    1.3199242
-:EIG00586:       1.3240815    1.3240815    1.3243352    1.3243352    1.3249509
-:EIG00591:       1.3255585    1.3265736    1.3265736    1.3333545    1.3343351
-:EIG00596:       1.3370673    1.3370673    1.3464761    1.3470055    1.3470055
- 
-:EIG00601:       1.3474571    1.3474571    1.3479350    1.3479350    1.3491010
-:EIG00606:       1.3493478    1.3493478    1.3530890    1.3530890    1.3540795
-:EIG00611:       1.3591087    1.3603432    1.3603432    1.3616515    1.3618913
-:EIG00616:       1.3622040    1.3622040    1.3630316    1.3667004    1.3672714
-:EIG00621:       1.3672714    1.3678288    1.3678288    1.3754698    1.3754698
-:EIG00626:       1.3759687    1.3760575    1.3763464    1.3763464    1.3767796
-:EIG00631:       1.3779706    1.3789616    1.3789616    1.3793942    1.3802416
-:EIG00636:       1.3802416    1.3802992    1.3805009    1.3805009    1.3809206
-:EIG00641:       1.3809206    1.3881638    1.3882370    1.3884829    1.3884829
-:EIG00646:       1.3995299    1.3995945    1.3995945    1.4220124    1.4251020
- 
-:EIG00651:       1.4269303    1.4269303    1.4270130    1.4316938    1.4316938
-:EIG00656:       1.4321222    1.4327313    1.4327313    1.4331954    1.4331954
-:EIG00661:       1.4333502    1.4333502    1.4335341    1.4366477    1.4366477
-:EIG00666:       1.4385867    1.4428180    1.4467507    1.4490101    1.4492492
-:EIG00671:       1.4492492    1.4495864    1.4495864    1.4498987    1.4498987
-:EIG00676:       1.4509435    1.4566370    1.4566370    1.4637620    1.4653283
-:EIG00681:       1.4653283    1.4707872    1.4716804    1.4716804    1.4729531
-:EIG00686:       1.4741074    1.4741074    1.4751511    1.4759069    1.4759069
-:EIG00691:       1.4768380    1.4800917    1.4819996    1.4819996    1.4881018
-:EIG00696:       1.4885706    1.4885706    1.4888250    1.4888250    1.4964362
- 
-:EIG00701:       1.4974251    1.4974251    1.4982824    1.5024106    1.5028109
-:EIG00706:       1.5028109    1.5036373    1.5039332    1.5039332    1.5039379
-:EIG00711:       1.5044577    1.5044577    1.5045012    1.5045012    1.5063698
-:EIG00716:       1.5063698    1.5098105    1.5237424    1.5241956    1.5241956
-:EIG00721:       1.5261645    1.5261645    1.5291995    1.5292166    1.5292166
-:EIG00726:       1.5305443    1.5415848    1.5465488    1.5465488    1.5501991
-:EIG00731:       1.5525725    1.5525725    1.5528948    1.5536049    1.5536049
-:EIG00736:       1.5590190    1.5597467    1.5744875    1.5744875    1.5758746
-:EIG00741:       1.5760893    1.5760893    1.5765844    1.5765844    1.5767872
-:EIG00746:       1.5767872    1.5802154    1.5811737    1.5811737    1.5815729
- 
-:EIG00751:       1.5818382    1.5820044    1.5820044    1.5820713    1.5835379
-:EIG00756:       1.5835379    1.5859358    1.5930862    1.5953535    1.6023438
-:EIG00761:       1.6023438    1.6030588    1.6030588    1.6036307    1.6036307
-:EIG00766:       1.6040557    1.6091589    1.6091589    1.6124795    1.6129404
-:EIG00771:       1.6151626    1.6162422    1.6173783    1.6173783    1.6199741
-:EIG00776:       1.6199741    1.6272786    1.6399306    1.6401452    1.6401452
-:EIG00781:       1.6405605    1.6405605    1.6426437    1.6438205    1.6438205
-:EIG00786:       1.6480587    1.6481682    1.6481682    1.6486929    1.6486929
-:EIG00791:       1.6488837    1.6491473    1.6491473    1.6492536    1.6545967
-:EIG00796:       1.6545967    1.6586716    1.6597500    1.6597500    1.6598473
- 
-:EIG00801:       1.6600885    1.6600885    1.6607286    1.6612060    1.6612060
-:EIG00806:       1.6615474    1.6615474    1.6619604    1.6619615    1.6619615
-:EIG00811:       1.6639026    1.6645670    1.6672424    1.6672424    1.6733536
-:EIG00816:       1.6772897    1.6871599    1.6917367    1.6917367    1.6951108
-:EIG00821:       1.6951108    1.6960448    1.6962436    1.6962436    1.7005187
-:EIG00826:       1.7012551    1.7012551    1.7034376    1.7062186    1.7062186
-:EIG00831:       1.7090422    1.7262542    1.7266604    1.7266604    1.7275844
-:EIG00836:       1.7275844    1.7317428    1.7406698    1.7548951    1.7548951
-:EIG00841:       1.7562851    1.7570198    1.7570198    1.7586699    1.7586699
-:EIG00846:       1.7591967    1.7595894    1.7595894    1.7603901    1.7656967
- 
-:EIG00851:       1.7656967    1.7664372    1.7717258    1.7717696    1.7717696
-:EIG00856:       1.7740126    1.7740126    1.7794243    1.7802602    1.7802602
-:EIG00861:       1.7843234    1.7845177    1.7845177    1.7845572    1.7853166
-:EIG00866:       1.7854258    1.7860335    1.7860335    1.7863669    1.7863669
-:EIG00871:       1.7866409    1.7866409    1.7901242    1.7902376    1.7902376
-:EIG00876:       1.7950459    1.7950459    1.7973545    1.7973825    1.7973825
-:EIG00881:       1.7990081    1.8028771    1.8037085    1.8037085    1.8112355
-:EIG00886:       1.8129820    1.8283587    1.8293725    1.8293725    1.8296362
-:EIG00891:       1.8296362    1.8337035    1.8370309    1.8371034    1.8371034
-:EIG00896:       1.8375294    1.8375294    1.8480999    1.8480999    1.8485646
- 
-:EIG00901:       1.8499149    1.8535967    1.8535967    1.8582569    1.8661011
-:EIG00906:       1.8661011    1.8676494    1.8676494    1.8689028    1.8710057
-:EIG00911:       1.8710057    1.8772825    1.8773725    1.8773725    1.8818807
-:EIG00916:       1.8852171    1.8852171    1.8854427    1.8871473    1.8871473
-:EIG00921:       1.8930066    1.9010125    1.9010125    1.9032245    1.9032245
-:EIG00926:       1.9034374    1.9039358    1.9040089    1.9040089    1.9040226
-:EIG00931:       1.9058414    1.9058414    1.9094474    1.9112465    1.9133211
-:EIG00936:       1.9133211    1.9220723    1.9220723    1.9242619    1.9242619
-:EIG00941:       1.9251265    1.9252596    1.9253263    1.9253263    1.9280970
-:EIG00946:       1.9280970    1.9285817    1.9315603    1.9363763    1.9363763
- 
-:EIG00951:       1.9367113    1.9373052    1.9373052    1.9437307    1.9437307
-:EIG00956:       1.9448668    1.9453344    1.9458229    1.9458229    1.9495209
-:EIG00961:       1.9510162    1.9510162    1.9520346    1.9520346    1.9527306
-:EIG00966:       1.9561784    1.9564036    1.9564440    1.9564440    1.9567742
-:EIG00971:       1.9574870    1.9574870    1.9607153    1.9643722    1.9643722
-:EIG00976:       1.9648553    1.9652212    1.9652323    1.9652323    1.9654066
-:EIG00981:       1.9654066    1.9657559    1.9664629    1.9664629    1.9665662
-:EIG00986:       1.9699235    1.9709254    1.9709254    1.9738559    1.9738559
-:EIG00991:       1.9744695    1.9744695    1.9748184    1.9748184    1.9753074
-:EIG00996:       1.9814922    1.9823962    1.9914927    1.9914927    1.9924267
- 
-:EIG01001:       1.9979492    1.9979492    2.0004843    2.0004843    2.0089789
-:EIG01006:       2.0118216    2.0126945    2.0126945    2.0187756    2.0187756
-:EIG01011:       2.0191366    2.0192315    2.0192315    2.0220976    2.0225056
-:EIG01016:       2.0226092    2.0236160    2.0236160    2.0257777    2.0257777
-:EIG01021:       2.0367758    2.0475390    2.0475390    2.0476400    2.0485192
-:EIG01026:       2.0486442    2.0486442    2.0497542    2.0504467    2.0505436
-:EIG01031:       2.0505436    2.0531738    2.0531738    2.0545572    2.0545572
-:EIG01036:       2.0545579    2.0556873    2.0556873    2.0587960    2.0591692
-:EIG01041:       2.0591692    2.0595539    2.0620707    2.0620707    2.0623300
-:EIG01046:       2.0623300    2.0632108    2.0632108    2.0634891    2.0674350
- 
-:EIG01051:       2.0738899    2.0747106    2.0747106    2.0750263    2.0750263
-:EIG01056:       2.0770016    2.0917096    2.0918460    2.0918460    2.0973970
-:EIG01061:       2.0985766    2.0985766    2.1046841    2.1080567    2.1080567
-:EIG01066:       2.1088593    2.1088593    2.1089711    2.1097158    2.1113200
-:EIG01071:       2.1113200    2.1123297    2.1155272    2.1155272    2.1158473
-:EIG01076:       2.1158473    2.1171399    2.1178276    2.1183630    2.1183630
-:EIG01081:       2.1197936    2.1197936    2.1201019    2.1201019    2.1205382
-:EIG01086:       2.1218308    2.1283836    2.1458056    2.1458056    2.1499180
-:EIG01091:       2.1513609    2.1518461    2.1518461    2.1522246    2.1526718
-:EIG01096:       2.1526718    2.1575579    2.1581755    2.1581755    2.1591990
- 
-:EIG01101:       2.1593041    2.1593041    2.1594937    2.1594937    2.1595342
-:EIG01106:       2.1595342    2.1596903    2.1597590    2.1600001    2.1600001
-:EIG01111:       2.1612762    2.1619804    2.1619804    2.1662428    2.1662428
-:EIG01116:       2.1688747    2.1695868    2.1715088    2.1715088    2.1718977
-:EIG01121:       2.1732135    2.1732135    2.1776222    2.1776222    2.1778099
-:EIG01126:       2.1820913    2.1832036    2.1832036    2.1832808    2.1832808
-:EIG01131:       2.1836151    2.1836151    2.1838923    2.1841683    2.1841683
-:EIG01136:       2.1842646    2.1856229    2.1920941    2.1920941    2.1933322
-:EIG01141:       2.1940857    2.1969302    2.1969302    2.1985954    2.1989637
-:EIG01146:       2.1989637    2.1993790    2.2000631    2.2000631    2.2017259
- 
-:EIG01151:       2.2060134    2.2060134    2.2061637    2.2061637    2.2061995
-:EIG01156:       2.2065153    2.2073908    2.2073908    2.2074779    2.2087063
-:EIG01161:       2.2090891    2.2090891    2.2104400    2.2104400    2.2104445
-:EIG01166:       2.2130247    2.2145585    2.2145585    2.2167770    2.2181153
-:EIG01171:       2.2181153    2.2189115    2.2189115    2.2191688    2.2191688
-:EIG01176:       2.2194149    2.2212202    2.2212202    2.2212915    2.2215141
-:EIG01181:       2.2220856    2.2220856    2.2244909    2.2244909    2.2245408
-:EIG01186:       2.2249335    2.2249335    2.2252006    2.2294324    2.2302563
-:EIG01191:       2.2419098    2.2419098    2.2442305    2.2442305    2.2446848
-:EIG01196:       2.2453764    2.2461803    2.2461803    2.2477073    2.2477073
- 
-:EIG01201:       2.2485673    2.2497003    2.2497003    2.2508015    2.2520959
-:EIG01206:       2.2525614    2.2529557    2.2529557    2.2585974    2.2585974
-:EIG01211:       2.2729985    2.2729985    2.2734449    2.2734449    2.2745218
-:EIG01216:       2.2770387    2.2919934    2.3041819    2.3041819    2.3052859
-:EIG01221:       2.3081426    2.3081426    2.3358929    2.3416098    2.3416098
-:EIG01226:       2.3438893    2.3441670    2.3441670    2.3469296    2.3481525
-:EIG01231:       2.3481525    2.3503201    2.3512303    2.3512303    2.3520140
-:EIG01236:       2.3567504    2.3579928    2.3579928    2.3585546    2.3585546
-:EIG01241:       2.3627744    2.3808395    2.3808395    2.3810912    2.3813043
-:EIG01246:       2.3813043    2.3873722    2.3941302    2.3941302    2.3946989
- 
-:EIG01251:       2.3946989    2.3948248    2.3965577    2.3965577    2.3967439
-:EIG01256:       2.3972289    2.3975773    2.3975773    2.3978854    2.3980015
-:EIG01261:       2.3980015    2.3990314    2.3990526    2.3990526    2.4038107
-:EIG01266:       2.4038107    2.4067060    2.4072810    2.4083554    2.4083554
-:EIG01271:       2.4107123    2.4107123    2.4149131    2.4156478    2.4160440
-:EIG01276:       2.4160440    2.4167869    2.4168407    2.4168407    2.4172856
-:EIG01281:       2.4172856    2.4176345    2.4198377    2.4198377    2.4198535
-:EIG01286:       2.4198937    2.4198937    2.4216600    2.4217105    2.4217105
-:EIG01291:       2.4221530    2.4227343    2.4227343    2.4266860    2.4266860
-:EIG01296:       2.4327215    2.4347522    2.4394133    2.4394133    2.4395081
- 
-:EIG01301:       2.4395081    2.4397520    2.4403553    2.4403553    2.4403638
-:EIG01306:       2.4408420    2.4408420    2.4448111    2.4523221    2.4523221
-:EIG01311:       2.4534158    2.4538602    2.4538602    2.4540677    2.4556724
-:EIG01316:       2.4556724    2.4595974    2.4597032    2.4597032    2.4604783
-:EIG01321:       2.4701178    2.4701178    2.4701435    2.4701435    2.4707020
-:EIG01326:       2.4707020    2.4710041    2.4710298    2.4710816    2.4710816
-:EIG01331:       2.4723581    2.4723581    2.4723907    2.4776825    2.4803252
-:EIG01336:       2.4833321    2.4842322    2.4842322    2.4889694    2.4902153
-:EIG01341:       2.4902153    2.4915316    2.4915316    2.4966729
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.443027   -0.387451  2.00000000
-:BAN00090:  90   -0.421073   -0.386540  2.00000000
-:BAN00091:  91   -0.418940   -0.379517  2.00000000
-:BAN00092:  92   -0.386120   -0.359011  2.00000000
-:BAN00093:  93   -0.370195   -0.297018  2.00000000
-:BAN00094:  94   -0.370146   -0.296779  2.00000000
-:BAN00095:  95   -0.363783   -0.296779  2.00000000
-:BAN00096:  96   -0.328446   -0.288703  2.00000000
-:BAN00097:  97   -0.292991   -0.258944  2.00000000
-:BAN00098:  98   -0.214087   -0.204750  1.86186423
-:BAN00099:  99   -0.205292   -0.192881  0.13813576
-:BAN00100: 100   -0.197329   -0.184166  0.00000000
-:BAN00101: 101   -0.146217   -0.089637  0.00000000
-:BAN00102: 102   -0.087823   -0.060760  0.00000000
-:BAN00103: 103   -0.085861   -0.047736  0.00000000
-:BAN00104: 104   -0.080366   -0.030394  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051075543
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.847318
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6613 1.1617 0.0209 0.0030 0.3829 0.4889 0.2897 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6613 -1.1715    1.1617 -0.6380    0.0209 -0.8060    0.0030 -0.8212
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.30669    -4.94112     4.63444       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.971161
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6464 1.2897 0.0304 0.0043 0.4600 0.4796 0.3501 0.0031 0.0097 0.0115 0.0023 0.0039
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6464 -1.2721    1.2897 -0.7286    0.0304 -0.7338    0.0043 -0.8246
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52861    -0.55760    -2.50534     4.03396       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.963919
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6450 1.2844 0.0299 0.0041 0.4563 0.4823 0.3457 0.0031 0.0108 0.0107 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6450 -1.2605    1.2844 -0.7152    0.0299 -0.7490    0.0041 -0.8432
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.42140    -0.11969    -2.72573     4.14715       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.975174
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6454 1.2951 0.0301 0.0041 0.4763 0.4780 0.3411 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6454 -1.2536    1.2951 -0.7067    0.0301 -0.7386    0.0041 -0.8346
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.24057    -0.21887    -2.31641     4.55698       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.972503
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6445 1.2929 0.0301 0.0041 0.3406 0.4737 0.4785 0.0089 0.0051 0.0023 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6445 -1.2515    1.2929 -0.7046    0.0301 -0.7382    0.0041 -0.8345
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.53738    -2.15337    -2.38398       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.988409
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6455 1.3078 0.0308 0.0043 0.3602 0.4647 0.4829 0.0087 0.0051 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6455 -1.2552    1.3078 -0.7026    0.0308 -0.7533    0.0043 -0.8434
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.80490    -1.44874    -2.35618       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.981842
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6460 1.3010 0.0303 0.0043 0.3404 0.4800 0.4805 0.0085 0.0051 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6460 -1.2595    1.3010 -0.7124    0.0303 -0.7460    0.0043 -0.8366
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.67894    -2.32194    -2.35699       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.975701
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6456 1.2951 0.0307 0.0041 0.3368 0.4786 0.4800 0.0093 0.0051 0.0023 0.0029 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6456 -1.2485    1.2951 -0.7023    0.0307 -0.7275    0.0041 -0.8264
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.77386    -2.35600    -2.41785       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.974401
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6445 1.2950 0.0301 0.0041 0.3408 0.4789 0.4755 0.0093 0.0051 0.0023 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6445 -1.2513    1.2950 -0.7035    0.0301 -0.7385    0.0041 -0.8353
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.55953    -2.36838    -2.19115       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.977125
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6455 1.2967 0.0304 0.0041 0.3383 0.4790 0.4793 0.0089 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6455 -1.2506    1.2967 -0.7038    0.0304 -0.7353    0.0041 -0.8317
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.71889    -2.35538    -2.36352       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.977513
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.2966 0.0306 0.0041 0.3377 0.4789 0.4800 0.0087 0.0051 0.0024 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6458 -1.2439    1.2966 -0.6971    0.0306 -0.7241    0.0041 -0.8233
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.75286    -2.34112    -2.41173       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.975956
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6443 1.2966 0.0304 0.0041 0.4775 0.4779 0.3416 0.0031 0.0111 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6443 -1.2466    1.2966 -0.6981    0.0304 -0.7338    0.0041 -0.8306
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.26417    -0.06288    -2.28797     4.55214       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.979182
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6433 1.3009 0.0301 0.0041 0.3469 0.9538 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6433 -1.2402    1.3009 -0.6890    0.0301 -0.7281    0.0041 -0.8262
-:VZZ013: EFG INSIDE SPHERE  13 =     4.346371      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -170.074787090
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    171.730847291      0.000000000      0.000000000    171.730847291
-
-:1S 001: 1S                 -19.802948636 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.050176137      3.205540542     20.804673158      0.000000000
-
-:1S 002: 1S                 -19.731051605 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     39.673397478    -39.564437862     -2.938319943      0.000000000
-
-:1S 003: 1S                 -19.712700709 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.447412029     -2.069716158     13.287180488      0.000000000
-
-:1S 004: 1S                 -19.697434399 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      4.712242019      0.000000000      0.000000000     -4.712242019
-
-:1S 005: 1S                 -19.692643877 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     18.951626068      0.000000000      0.000000000    -18.951626068
-
-:1S 006: 1S                 -19.686862210 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.173797991      0.000000000      0.000000000     -1.173797991
-
-:1S 007: 1S                 -19.698268255 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      5.514148245      0.000000000      0.000000000      5.514148245
-
-:1S 008: 1S                 -19.690701783 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      8.024357106      0.000000000      0.000000000     -8.024357106
-
-:1S 009: 1S                 -19.689773634 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      1.590464623      0.000000000      0.000000000     -1.590464623
-
-:1S 010: 1S                 -19.692052720 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      3.086013745      0.000000000      0.000000000     -3.086013745
-
-:1S 011: 1S                 -19.686594652 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      6.330477732     -3.239630372     -5.438726264      0.000000000
-
-:1S 012: 1S                 -19.683047829 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.674314759 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975442
-:CINT Core integral, Spin Up atom    3      1.99975409
-:CINT Core integral, Spin Up atom    4      1.99975377
-:CINT Core integral, Spin Up atom    5      1.99975367
-:CINT Core integral, Spin Up atom    6      1.99975321
-:CINT Core integral, Spin Up atom    7      1.99975355
-:CINT Core integral, Spin Up atom    8      1.99975370
-:CINT Core integral, Spin Up atom    9      1.99975357
-:CINT Core integral, Spin Up atom   10      1.99975366
-:CINT Core integral, Spin Up atom   11      1.99975371
-:CINT Core integral, Spin Up atom   12      1.99975348
-:CINT Core integral, Spin Up atom   13      1.99975342
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.808614        0.000000      122.817639      127.626253
-:RTO002:   2        4.614182        0.000000      122.770335      127.384518
-:RTO003:   3        4.601504        0.000000      122.763363      127.364867
-:RTO004:   4        4.600102        0.000000      122.759956      127.360058
-:RTO005:   5        4.594938        0.000000      122.758045      127.352983
-:RTO006:   6        4.597721        0.000000      122.751479      127.349200
-:RTO007:   7        4.603636        0.000000      122.756688      127.360323
-:RTO008:   8        4.601544        0.000000      122.758715      127.360259
-:RTO009:   9        4.592243        0.000000      122.756629      127.348872
-:RTO010:  10        4.600864        0.000000      122.758468      127.359332
-:RTO011:  11        4.602992        0.000000      122.759176      127.362168
-:RTO012:  12        4.590347        0.000000      122.755795      127.346141
-:RTO013:  13        4.582856        0.000000      122.755375      127.338231
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.6191156
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8470763
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9709163
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9636725
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9749289
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9722559
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9881619
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9815943
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9754543
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9741555
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9768781
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9772675
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9757103
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9789362
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98795
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   98.9265790
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8259528
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9765827
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9819005
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9911780
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9931459
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        4.0044752
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9975436
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9929706
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9956201
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9940764
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9929652
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9977120
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9989325
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0279511
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0097284
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0219653
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0197039
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0250490
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0199125
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0193908
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0211530
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0257373
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0207789
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0190932
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0263623
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0240992
-
-:DIS  :  CHARGE DISTANCE       ( 0.0279511 for atom    1 spin 1)      0.0209767
-:BIG check (qbig,qrms,qtot)    0.932D-02   0.153D-01   0.210D-01
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           6        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.72235 DISTAN  1.082E+00 % 
-:CHARG:  CLM CHARGE   /ATOM     10.34424 DISTAN  2.926E-01 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 4  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 5  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 6  1.9692E-01  1.0000E+00  7.6174E-01  1.0000E+00
-:INFO :  Number of Memory Steps    6 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   3.665736E+00   0.000000E+00   9.239783E-01   3.795913E+00   7.456068E+00   0.000000E+00
-   2   6.980605E-01   0.000000E+00   9.295303E-01   1.664720E+00   2.297159E+00   0.000000E+00
-   3   1.035608E-01   0.000000E+00   9.436412E-01   4.944468E-01   6.700308E-01   0.000000E+00
-   4   8.360976E-03   0.000000E+00   6.312438E-01   4.453626E-02   5.207372E-02   0.000000E+00
-   5   2.723393E-05   0.000000E+00   5.097877E-01   3.632074E-04   3.918613E-04   0.000000E+00
-   6   3.498969E-16   0.000000E+00   5.375638E-01   2.098374E-05   2.204017E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.121D+01  0.104D+01
-:INFO :   Ratio Explained   9.107E-04
-Expected diagonalization  2.9811E-05  2.5000E-04
-:INFO :  Singular value   7.458E+00 Weight   1.000E+00 Projections   3.437E+00  4.332E-02
-:INFO :  Singular value   2.298E+00 Weight   1.000E+00 Projections  -1.293E+00 -1.258E-01
-:INFO :  Singular value   6.699E-01 Weight   1.000E+00 Projections  -2.074E+00 -5.321E-01
-:INFO :  Singular value   5.206E-02 Weight   1.000E+00 Projections  -1.621E-01 -8.231E-01
-:INFO :  Singular value   3.924E-04 Weight   7.113E-01 Projections   3.864E-01 -4.163E+00
-:INFO :  Singular value   2.201E-05 Weight   7.692E-03 Projections  -5.856E-01 -3.162E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    35.42  1.412E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    46.31  5.937E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.86
-:INFO :  Bounds         0.306D+00  0.200D+00  0.396D+00  0.200D+00
-:DIRM :  MEMORY 6/8 RESCALE   4.75 RED 0.381 PRED 0.762 NEXT 0.379 COND 1.24E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.93
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.718E-01 |PRATT|= 2.426E-01 ANGLE=  18.5 DEGREES
-:DIRQ :  |MSR1|= 1.933E-01 |PRATT|= 3.935E-01 ANGLE=  27.9 DEGREES
-:DIR  :  |MSR1|= 2.586E-01 |PRATT|= 4.623E-01 ANGLE=  26.8 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.3709834
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8245892
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9684643
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9727681
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9816815
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9830019
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9942233
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9879758
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9834851
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9853354
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9843623
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9836071
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9871364
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9889743
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.23380808
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         66.273          0.000          0.000        -66.273 partial forces
-:FOR002:   2.ATOM         41.180        -40.969         -4.169          0.000 partial forces
-:FOR003:   3.ATOM         19.488         18.533          6.026          0.000 partial forces
-:FOR004:   4.ATOM          7.612         -0.731         -7.577          0.000 partial forces
-:FOR005:   5.ATOM          2.927          0.000          0.000          2.927 partial forces
-:FOR006:   6.ATOM         51.272          0.000          0.000         51.272 partial forces
-:FOR007:   7.ATOM          5.071          0.000          0.000          5.071 partial forces
-:FOR008:   8.ATOM          5.718          0.000          0.000         -5.718 partial forces
-:FOR009:   9.ATOM         10.169          0.000          0.000         10.169 partial forces
-:FOR010:  10.ATOM          3.577          0.000          0.000          3.577 partial forces
-:FOR011:  11.ATOM          1.738          0.000          0.000          1.738 partial forces
-:FOR012:  12.ATOM          7.681          3.823          6.662          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -33.136         57.394          0.000 partial forces
-:FCA002:   2.ATOM                       -40.969         -4.169          0.000 partial forces
-:FCA003:   3.ATOM                        18.533          6.026          0.000 partial forces
-:FCA004:   4.ATOM                        -0.731         -7.577          0.000 partial forces
-:FCA005:   5.ATOM                         1.464          2.535          0.000 partial forces
-:FCA006:   6.ATOM                        25.636         44.403          0.000 partial forces
-:FCA007:   7.ATOM                         5.071          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -2.859         -4.952          0.000 partial forces
-:FCA009:   9.ATOM                        10.169          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         1.789          3.098          0.000 partial forces
-:FCA011:  11.ATOM                         1.738          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         3.823          6.662          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -38.262548215    38.262548215     0.000000000 partial forces
-:FGL002:   2.ATOM               -47.306808159   -27.822448294     0.000000000 partial forces
-:FGL003:   3.ATOM                21.400292935    16.725983174     0.000000000 partial forces
-:FGL004:   4.ATOM                -0.843882060    -7.999147913     0.000000000 partial forces
-:FGL005:   5.ATOM                 1.690002936     3.380005872     0.000000000 partial forces
-:FGL006:   6.ATOM                29.601842623    59.203685245     0.000000000 partial forces
-:FGL007:   7.ATOM                 5.855206168     2.927603084     0.000000000 partial forces
-:FGL008:   8.ATOM                -3.301425921    -6.602851842     0.000000000 partial forces
-:FGL009:   9.ATOM                11.741616222     5.870808111     0.000000000 partial forces
-:FGL010:  10.ATOM                 2.065302198     4.130604396     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.007271784     1.003635892     0.000000000 partial forces
-:FGL012:  12.ATOM                 4.414386880     8.868748880     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE008:  8. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11425E+01
-:EFG001:                        EFG         =     4.38101   *10**21  V / m**2
-                               V20  TOT/SRF=     3.79406     0.17352
-                               V22  TOT/SRF=     1.29229    -0.99686
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.89821    0.00000    0.00000       -0.89821    0.00000    0.00000
-              0.00000   -3.48279    0.00000        0.00000   -3.48279    0.00000
-              0.00000    0.00000    4.38101        0.00000    0.00000    4.38101
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.58995
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11749E+01
-:EFG002:                        EFG         =     2.18974   *10**21  V / m**2
-                               V20  TOT/SRF=     1.89637    -1.04427
-                               V22  TOT/SRF=     0.34714    -0.10078
-                               V22M TOT/SRF=    -0.49590    -0.03794
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74772   -0.49590    0.00000       -0.48954    0.00000    0.00000
-             -0.49590   -1.44201    0.00000        0.00000   -1.70020    0.00000
-              0.00000    0.00000    2.18974        0.00000    0.00000    2.18974
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5206  0.0000
-                                     -0.5206  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.5
-
-:ETA002:                         ASYMM. ETA =     0.55288
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11709E+01
-:EFG003:                        EFG         =     2.22526   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92714    -1.00499
-                               V22  TOT/SRF=     0.51699    -0.00385
-                               V22M TOT/SRF=    -0.08865     0.02044
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.59565   -0.08865    0.00000       -0.58810    0.00000    0.00000
-             -0.08865   -1.62962    0.00000        0.00000   -1.63716    0.00000
-              0.00000    0.00000    2.22526        0.00000    0.00000    2.22526
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0851  0.0000
-                                     -0.0851  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.9
-
-:ETA003:                         ASYMM. ETA =     0.47143
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11659E+01
-:EFG004:                        EFG         =     2.63244   *10**21  V / m**2
-                               V20  TOT/SRF=     2.27976    -0.99171
-                               V22  TOT/SRF=     0.02810    -0.01030
-                               V22M TOT/SRF=    -0.16885     0.00035
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28813   -0.16885    0.00000       -1.14505    0.00000    0.00000
-             -0.16885   -1.34432    0.00000        0.00000   -1.48739    0.00000
-              0.00000    0.00000    2.63244        0.00000    0.00000    2.63244
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8474  0.0000
-                                     -0.8474  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.3
-
-:ETA004:                         ASYMM. ETA =     0.13005
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11648E+01
-:EFG005:                        EFG         =     2.54542   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.17472     0.50108
-                               V22  TOT/SRF=     1.86720    -0.85949
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.54542    0.00000    0.00000        2.54542    0.00000    0.00000
-              0.00000   -1.18897    0.00000        0.00000   -1.18897    0.00000
-              0.00000    0.00000   -1.35645        0.00000    0.00000   -1.35645
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06580
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11577E+01
-:EFG006:                        EFG         =     1.88744   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.13486     0.53117
-                               V22  TOT/SRF=     1.23223    -0.94806
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.88744    0.00000    0.00000        1.88744    0.00000    0.00000
-              0.00000   -0.57701    0.00000        0.00000   -0.57701    0.00000
-              0.00000    0.00000   -1.31042        0.00000    0.00000   -1.31042
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.38857
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11693E+01
-:EFG007:                        EFG         =     2.71527   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.18673     0.48519
-                               V22  TOT/SRF=     2.03012    -0.87912
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.71527    0.00000    0.00000        2.71527    0.00000    0.00000
-              0.00000   -1.34496    0.00000        0.00000   -1.34496    0.00000
-              0.00000    0.00000   -1.37032        0.00000    0.00000   -1.37032
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.00934
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11589E+01
-:EFG008:                        EFG         =     2.84256   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.27311     0.50127
-                               V22  TOT/SRF=     2.10753    -0.84257
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.84256    0.00000    0.00000        2.84256    0.00000    0.00000
-              0.00000   -1.37250    0.00000        0.00000   -1.37250    0.00000
-              0.00000    0.00000   -1.47006        0.00000    0.00000   -1.47006
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03432
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11643E+01
-:EFG009:                        EFG         =     2.56562   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.05508     0.50121
-                               V22  TOT/SRF=     1.95647    -0.86137
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.56562    0.00000    0.00000        2.56562    0.00000    0.00000
-              0.00000   -1.34732    0.00000        0.00000   -1.34732    0.00000
-              0.00000    0.00000   -1.21830        0.00000    0.00000   -1.21830
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.05029
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11649E+01
-:EFG010:                        EFG         =     2.74321   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.18857     0.49395
-                               V22  TOT/SRF=     2.05699    -0.85164
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.74321    0.00000    0.00000        2.74321    0.00000    0.00000
-              0.00000   -1.37077    0.00000        0.00000   -1.37077    0.00000
-              0.00000    0.00000   -1.37244        0.00000    0.00000   -1.37244
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00061
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11576E+01
-:EFG011:                        EFG         =     2.81815   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.24431     0.48478
-                               V22  TOT/SRF=     2.09974    -0.85039
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81815    0.00000    0.00000        2.81815    0.00000    0.00000
-              0.00000   -1.38134    0.00000        0.00000   -1.38134    0.00000
-              0.00000    0.00000   -1.43681        0.00000    0.00000   -1.43681
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.01968
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11578E+01
-:EFG012:                        EFG         =     2.51562   *10**21  V / m**2
-                               V20  TOT/SRF=     2.17859    -1.00350
-                               V22  TOT/SRF=     0.01649     0.00962
-                               V22M TOT/SRF=    -0.04302     0.00413
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.24131   -0.04302    0.00000       -1.21173    0.00000    0.00000
-             -0.04302   -1.27430    0.00000        0.00000   -1.30388    0.00000
-              0.00000    0.00000    2.51562        0.00000    0.00000    2.51562
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.6876  0.0000
-                                     -0.6876  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        34.5
-
-:ETA012:                         ASYMM. ETA =     0.03663
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11503E+01
-:EFG013:                        EFG         =     2.35729   *10**21  V / m**2
-                               V20  TOT/SRF=     2.04147    -1.01445
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.17864    0.00000    0.00000       -1.17864    0.00000    0.00000
-              0.00000   -1.17864    0.00000        0.00000   -1.17864    0.00000
-              0.00000    0.00000    2.35729        0.00000    0.00000    2.35729
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    168.692287030      0.000000000      0.000000000   -168.692287030
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     64.624847422    -63.470599201    -12.159520606      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     42.046922205     39.598505066     14.138672620      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.675217829     -7.291785600    -16.101030653      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.296584875      0.000000000      0.000000000      9.296584875
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.193295078      0.000000000      0.000000000     48.193295078
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      7.654456063      0.000000000      0.000000000     -7.654456063
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     19.106099685      0.000000000      0.000000000    -19.106099685
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.592524297      0.000000000      0.000000000     11.592524297
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      0.657952923      0.000000000      0.000000000      0.657952923
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.856795572      0.000000000      0.000000000      6.856795572
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      7.304677853      5.405693087      4.912921817      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8453660E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8453660E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7588654E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7588654E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7592267E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7592267E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7555925E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7555925E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7582194E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7582194E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7813776E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7813776E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7579284E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7579284E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7578585E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7578585E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7596105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7596105E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7577135E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7577135E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7575232E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7575232E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7648971E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7648971E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7662171E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7662171E-03
-:DEN  : DENSITY INTEGRAL  =         -1607.65717827   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69237   0.12973
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83182  -2.69237  -1.13945 v5,v5c,v5x   0.00666   0.12973  -0.12308
-:VZERY:v0,v0c,v0x  -0.17303   0.00000  -0.17303 v5,v5c,v5x  -0.17303   0.00000  -0.17303
-:VZERX:v0,v0c,v0x  -0.26018  -0.08330  -0.17688 v5,v5c,v5x  -0.12417   0.04160  -0.16577
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1710
-             APW+lo
-:E1_0001: E( 1)=   -0.6380
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2720
-             APW+lo
-:E1_0002: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2600
-             APW+lo
-:E1_0003: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2540
-             APW+lo
-:E1_0004: E( 1)=   -0.7070
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2520
-             APW+lo
-:E1_0005: E( 1)=   -0.7050
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2550
-             APW+lo
-:E1_0006: E( 1)=   -0.7030
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2600
-             APW+lo
-:E1_0007: E( 1)=   -0.7120
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2480
-             APW+lo
-:E1_0008: E( 1)=   -0.7020
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2510
-             APW+lo
-:E1_0009: E( 1)=   -0.7040
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2510
-             APW+lo
-:E1_0010: E( 1)=   -0.7040
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2440
-             APW+lo
-:E1_0011: E( 1)=   -0.6970
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2470
-             APW+lo
-:E1_0012: E( 1)=   -0.6980
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2400
-             APW+lo
-:E1_0013: E( 1)=   -0.6890
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6653079   -1.6019918   -1.6019918   -1.5973757   -1.5973757
-:EIG00006:      -1.5970289   -1.5631368   -1.4633365   -1.4625439   -1.4625439
-:EIG00011:      -1.4558804   -1.4558804   -1.4325138   -1.3955873   -1.3955873
-:EIG00016:      -1.3942412   -1.3872957   -1.3872957   -1.3281857   -1.2352531
-:EIG00021:      -1.2338772   -1.2338772   -1.2296965   -1.2296965   -1.1873722
-:EIG00026:      -1.1580734   -1.1578640   -1.1578640   -1.1376277   -1.1376277
-:EIG00031:      -1.0996383   -1.0589198   -1.0576113   -1.0576113   -1.0369003
-:EIG00036:      -1.0369003   -0.9590526   -0.8812949   -0.8812949   -0.8808805
-:EIG00041:      -0.8747921   -0.8747921   -0.8685283   -0.8663516   -0.8639152
-:EIG00046:      -0.8639152   -0.8288838   -0.8288838   -0.7745167   -0.7635145
- 
-:EIG00051:      -0.7593752   -0.7573346   -0.7573346   -0.7301665   -0.7301665
-:EIG00056:      -0.7132110   -0.6853213   -0.6853213   -0.6819886   -0.6815039
-:EIG00061:      -0.6815039   -0.6697833   -0.6694997   -0.6694997   -0.6663307
-:EIG00066:      -0.6663307   -0.6662608   -0.6660744   -0.6633646   -0.6633646
-:EIG00071:      -0.6467852   -0.5846824   -0.5846824   -0.5432168   -0.5367916
-:EIG00076:      -0.5367916   -0.5333027   -0.5265881   -0.5255753   -0.5255753
-:EIG00081:      -0.5223852   -0.5223852   -0.5066293   -0.4990698   -0.4576530
-:EIG00086:      -0.4576530   -0.4575276   -0.4554095   -0.4554095   -0.4341594
-:EIG00091:      -0.4341594   -0.3957411   -0.3086018   -0.3086018   -0.3082763
-:EIG00096:      -0.3063413   -0.3063413   -0.2205009   -0.1876527   -0.1876527
- 
-:EIG00101:      -0.1010357   -0.0997226   -0.0997226   -0.0912069   -0.0912069
-:EIG00106:      -0.0381090    0.0409737    0.0409737    0.0456429    0.0483843
-:EIG00111:       0.0520654    0.0520654    0.1019723    0.1082269    0.1152209
-:EIG00116:       0.1401832    0.1402211    0.1402211    0.1436677    0.1436677
-:EIG00121:       0.1541501    0.1712354    0.1780668    0.1780668    0.1851040
-:EIG00126:       0.1851040    0.1920549    0.1982883    0.1982883    0.1984113
-:EIG00131:       0.2000573    0.2000573    0.2028644    0.2104312    0.2110246
-:EIG00136:       0.2110246    0.2134700    0.2134700    0.2154581    0.2163958
-:EIG00141:       0.2851906    0.2871495    0.2871495    0.2892209    0.2892209
-:EIG00146:       0.2905294    0.3100512    0.3100512    0.3101991    0.3123499
- 
-:EIG00151:       0.3123499    0.3149702    0.3257162    0.3299645    0.3306596
-:EIG00156:       0.3306596    0.3328519    0.3328519    0.3373641    0.3380067
-:EIG00161:       0.3380067    0.3397846    0.3453431    0.3460986    0.3460986
-:EIG00166:       0.3658770    0.3886639    0.3892605    0.3892605    0.3895606
-:EIG00171:       0.3902237    0.3902237    0.3932519    0.4045680    0.4045680
-:EIG00176:       0.4052692    0.4052692    0.4060701    0.4068181    0.4074694
-:EIG00181:       0.4074694    0.4079707    0.4091015    0.4091015    0.4240461
-:EIG00186:       0.4257985    0.4257985    0.4277070    0.4277070    0.4280123
-:EIG00191:       0.4354520    0.4354520    0.4365008    0.4365008    0.4368306
-:EIG00196:       0.4422012    0.4422469    0.4500199    0.4500199    0.4609107
- 
-:EIG00201:       0.4609107    0.4642353    0.4648322    0.4648322    0.4768941
-:EIG00206:       0.4768941    0.4769809    0.4783173    0.4786673    0.4786673
-:EIG00211:       0.4837559    0.4837559    0.4855096    0.4867138    0.4867138
-:EIG00216:       0.4871489    0.4878905    0.4878905    0.4885518    0.4885518
-:EIG00221:       0.4891714    0.4897274    0.5012732    0.5027396    0.5027396
-:EIG00226:       0.5027548    0.5037639    0.5047888    0.5047888    0.5051095
-:EIG00231:       0.5051095    0.5056609    0.5056609    0.5095092    0.5614308
-:EIG00236:       0.5730582    0.5745487    0.5761490    0.5761490    0.5765262
-:EIG00241:       0.5765262    0.5930290    0.5985310    0.5995887    0.5995887
-:EIG00246:       0.6005511    0.6005511    0.6014027    0.6014027    0.6016676
- 
-:EIG00251:       0.6041266    0.6041266    0.6051954    0.6060262    0.6078273
-:EIG00256:       0.6200491    0.6200491    0.6208774    0.6212010    0.6220537
-:EIG00261:       0.6220537    0.6247238    0.6266805    0.6266805    0.6297002
-:EIG00266:       0.6303475    0.6303475    0.6320816    0.6348224    0.6348224
-:EIG00271:       0.6477324    0.6477324    0.6478203    0.6548516    0.6548516
-:EIG00276:       0.6559961    0.6559961    0.6573444    0.6671785    0.6760839
-:EIG00281:       0.6760839    0.6768674    0.6781904    0.6781904    0.6784310
-:EIG00286:       0.6808290    0.6862930    0.6862930    0.6875724    0.6875724
-:EIG00291:       0.6883502    0.6887065    0.6887065    0.6913381    0.6921839
-:EIG00296:       0.6921839    0.6950133    0.6988022    0.6992610    0.7002378
- 
-:EIG00301:       0.7003348    0.7003348    0.7017285    0.7017285    0.7064865
-:EIG00306:       0.7138967    0.7138967    0.7152354    0.7155342    0.7158633
-:EIG00311:       0.7158633    0.7186810    0.7186810    0.7187715    0.7201881
-:EIG00316:       0.7201881    0.7208408    0.7208408    0.7272544    0.7678880
-:EIG00321:       0.7691108    0.7704417    0.7704417    0.7713437    0.7713437
-:EIG00326:       0.7753501    0.7761413    0.7769807    0.7769807    0.7782212
-:EIG00331:       0.7782212    0.7792684    0.7901781    0.7901781    0.7911744
-:EIG00336:       0.7916444    0.7928978    0.7928978    0.7932915    0.7932915
-:EIG00341:       0.7967231    0.7967940    0.7967940    0.8008794    0.8032275
-:EIG00346:       0.8094533    0.8094533    0.8102397    0.8104105    0.8104105
- 
-:EIG00351:       0.8114456    0.8118653    0.8119230    0.8119230    0.8140391
-:EIG00356:       0.8140391    0.8189513    0.8189513    0.8378761    0.8576171
-:EIG00361:       0.8576171    0.8594019    0.8616521    0.8640642    0.8640642
-:EIG00366:       0.8659482    0.8659482    0.8685060    0.8685060    0.8687488
-:EIG00371:       0.8688869    0.8688869    0.8707435    0.8716755    0.8766568
-:EIG00376:       0.8766568    0.8796316    0.8796316    0.8802852    0.8809981
-:EIG00381:       0.8813579    0.8813579    0.8816477    0.8838282    0.8839027
-:EIG00386:       0.8839027    0.8841250    0.9039949    0.9039949    0.9041573
-:EIG00391:       0.9041573    0.9049587    0.9053890    0.9061016    0.9061016
-:EIG00396:       0.9073785    0.9079768    0.9079768    0.9085483    0.9097284
- 
-:EIG00401:       0.9114986    0.9114986    0.9120689    0.9120689    0.9144241
-:EIG00406:       0.9221782    0.9221782    0.9229639    0.9276648    0.9276648
-:EIG00411:       0.9294621    0.9294621    0.9306815    0.9522340    0.9585217
-:EIG00416:       0.9585217    0.9590163    0.9596064    0.9597758    0.9597758
-:EIG00421:       0.9610833    0.9610833    0.9637254    0.9710837    0.9710837
-:EIG00426:       0.9842642    0.9859470    0.9874337    0.9874337    0.9886433
-:EIG00431:       0.9886433    0.9957059    0.9974987    0.9980081    0.9982721
-:EIG00436:       0.9982721    0.9992402    0.9992402    1.0032981    1.0032981
-:EIG00441:       1.0038308    1.0059178    1.0059178    1.0086354    1.0144998
-:EIG00446:       1.0144998    1.0173704    1.0173704    1.0191134    1.0203722
- 
-:EIG00451:       1.0245053    1.0245053    1.0276086    1.0282655    1.0350201
-:EIG00456:       1.0350201    1.0387944    1.0387944    1.0395542    1.0395542
-:EIG00461:       1.0397209    1.0406356    1.0419875    1.0431084    1.0431084
-:EIG00466:       1.0480541    1.0480541    1.0512899    1.0594648    1.0612781
-:EIG00471:       1.0612781    1.0615354    1.0640902    1.0640902    1.0661245
-:EIG00476:       1.0668073    1.0668073    1.0734210    1.0734210    1.0827755
-:EIG00481:       1.0997471    1.1297662    1.1304603    1.1304603    1.1351159
-:EIG00486:       1.1351159    1.1504518    1.1524024    1.1524024    1.1565076
-:EIG00491:       1.1565975    1.1568195    1.1568195    1.1586382    1.1586382
-:EIG00496:       1.1593960    1.1593960    1.1675339    1.1759178    1.1829464
- 
-:EIG00501:       1.1878175    1.1878175    1.1891580    1.1902105    1.1902105
-:EIG00506:       1.1930347    1.1936231    1.2025200    1.2025200    1.2043040
-:EIG00511:       1.2056095    1.2056095    1.2068643    1.2068643    1.2082732
-:EIG00516:       1.2082732    1.2097707    1.2108210    1.2136590    1.2142978
-:EIG00521:       1.2142978    1.2144223    1.2156473    1.2156473    1.2160756
-:EIG00526:       1.2160756    1.2167761    1.2167761    1.2196984    1.2230795
-:EIG00531:       1.2230795    1.2237354    1.2241748    1.2316202    1.2316202
-:EIG00536:       1.2342347    1.2342347    1.2351774    1.2361836    1.2391432
-:EIG00541:       1.2391432    1.2408790    1.2411004    1.2413594    1.2413594
-:EIG00546:       1.2417982    1.2422458    1.2423212    1.2423212    1.2425710
- 
-:EIG00551:       1.2425710    1.2429291    1.2434335    1.2434335    1.2516446
-:EIG00556:       1.2516446    1.2569769    1.2613932    1.2747057    1.2747057
-:EIG00561:       1.2761742    1.2787913    1.2787913    1.2830616    1.2849326
-:EIG00566:       1.2849326    1.2853815    1.2858883    1.2858883    1.2870870
-:EIG00571:       1.2987266    1.2997162    1.3005218    1.3005218    1.3024811
-:EIG00576:       1.3024811    1.3039319    1.3039319    1.3070534    1.3146608
-:EIG00581:       1.3155290    1.3155290    1.3165880    1.3199929    1.3199929
-:EIG00586:       1.3259441    1.3259441    1.3269052    1.3272644    1.3272644
-:EIG00591:       1.3302597    1.3302597    1.3313654    1.3341815    1.3354377
-:EIG00596:       1.3367879    1.3367879    1.3477168    1.3479939    1.3479939
- 
-:EIG00601:       1.3487861    1.3487861    1.3505344    1.3505344    1.3507311
-:EIG00606:       1.3512409    1.3512409    1.3535932    1.3535932    1.3538683
-:EIG00611:       1.3611523    1.3611523    1.3620306    1.3642125    1.3645020
-:EIG00616:       1.3652796    1.3652796    1.3658658    1.3722071    1.3722071
-:EIG00621:       1.3729738    1.3742391    1.3742391    1.3777639    1.3785723
-:EIG00626:       1.3785723    1.3788698    1.3788698    1.3791366    1.3794090
-:EIG00631:       1.3799324    1.3818969    1.3818969    1.3829254    1.3829254
-:EIG00636:       1.3836997    1.3839377    1.3842827    1.3842827    1.3860257
-:EIG00641:       1.3860257    1.3894095    1.3910587    1.3910587    1.3923141
-:EIG00646:       1.3995310    1.3995310    1.4018199    1.4158054    1.4162342
- 
-:EIG00651:       1.4162342    1.4202011    1.4207529    1.4263856    1.4263856
-:EIG00656:       1.4293872    1.4293872    1.4322438    1.4322438    1.4340701
-:EIG00661:       1.4374071    1.4390229    1.4399383    1.4399383    1.4402690
-:EIG00666:       1.4402690    1.4420276    1.4432359    1.4466949    1.4466949
-:EIG00671:       1.4499588    1.4521968    1.4521968    1.4532122    1.4549345
-:EIG00676:       1.4549345    1.4561840    1.4561840    1.4631675    1.4631675
-:EIG00681:       1.4654248    1.4657456    1.4730862    1.4730862    1.4739099
-:EIG00686:       1.4751983    1.4751983    1.4764353    1.4764930    1.4771810
-:EIG00691:       1.4771810    1.4821453    1.4821453    1.4831704    1.4924244
-:EIG00696:       1.4924244    1.4927483    1.4949705    1.4949705    1.4991435
- 
-:EIG00701:       1.4995350    1.4995350    1.5003788    1.5050606    1.5050606
-:EIG00706:       1.5058214    1.5058214    1.5061021    1.5064187    1.5073315
-:EIG00711:       1.5073315    1.5085669    1.5085669    1.5094655    1.5094655
-:EIG00716:       1.5095982    1.5108301    1.5270663    1.5270663    1.5277383
-:EIG00721:       1.5277924    1.5286963    1.5286963    1.5303311    1.5303311
-:EIG00726:       1.5341002    1.5431129    1.5431129    1.5438599    1.5488291
-:EIG00731:       1.5575438    1.5575438    1.5579992    1.5593477    1.5597000
-:EIG00736:       1.5597000    1.5628153    1.5686562    1.5686562    1.5732384
-:EIG00741:       1.5732384    1.5771664    1.5786294    1.5786294    1.5802546
-:EIG00746:       1.5802546    1.5803714    1.5803714    1.5811384    1.5833231
- 
-:EIG00751:       1.5844654    1.5853890    1.5861099    1.5863675    1.5863675
-:EIG00756:       1.5872504    1.5872504    1.5892053    1.5982190    1.6037660
-:EIG00761:       1.6037660    1.6047149    1.6051939    1.6053432    1.6053432
-:EIG00766:       1.6059838    1.6059888    1.6059888    1.6096128    1.6096128
-:EIG00771:       1.6119553    1.6119553    1.6127705    1.6185031    1.6219626
-:EIG00776:       1.6219626    1.6305035    1.6350789    1.6350789    1.6402819
-:EIG00781:       1.6419840    1.6419840    1.6421536    1.6451444    1.6451444
-:EIG00786:       1.6493056    1.6494432    1.6494432    1.6506003    1.6506003
-:EIG00791:       1.6506276    1.6513185    1.6520231    1.6520231    1.6546068
-:EIG00796:       1.6554022    1.6554022    1.6563303    1.6563303    1.6580089
- 
-:EIG00801:       1.6623221    1.6623221    1.6641110    1.6646590    1.6646590
-:EIG00806:       1.6652722    1.6652722    1.6656626    1.6659374    1.6663523
-:EIG00811:       1.6663523    1.6678673    1.6678673    1.6693366    1.6695417
-:EIG00816:       1.6723690    1.6762852    1.6762852    1.6816859    1.6939687
-:EIG00821:       1.6986573    1.6986573    1.7005741    1.7006918    1.7006918
-:EIG00826:       1.7027294    1.7027294    1.7039054    1.7039054    1.7052618
-:EIG00831:       1.7097973    1.7277736    1.7280474    1.7280474    1.7297353
-:EIG00836:       1.7297353    1.7321974    1.7421392    1.7577129    1.7577129
-:EIG00841:       1.7583829    1.7583829    1.7590499    1.7595095    1.7601867
-:EIG00846:       1.7601867    1.7611461    1.7614984    1.7614984    1.7628087
- 
-:EIG00851:       1.7628087    1.7675648    1.7739010    1.7739010    1.7764902
-:EIG00856:       1.7768481    1.7775178    1.7775178    1.7792515    1.7792515
-:EIG00861:       1.7853189    1.7880405    1.7889593    1.7889593    1.7890337
-:EIG00866:       1.7894306    1.7894306    1.7908594    1.7908594    1.7909093
-:EIG00871:       1.7911891    1.7911891    1.7912164    1.7923898    1.7923898
-:EIG00876:       1.7949559    1.7949559    1.7968268    1.7968268    1.7982137
-:EIG00881:       1.7998930    1.8002384    1.8025978    1.8025978    1.8091090
-:EIG00886:       1.8159049    1.8301437    1.8301437    1.8304726    1.8316961
-:EIG00891:       1.8316961    1.8350928    1.8396158    1.8396158    1.8419593
-:EIG00896:       1.8419593    1.8429891    1.8439786    1.8439786    1.8444905
- 
-:EIG00901:       1.8489134    1.8527947    1.8527947    1.8599594    1.8637452
-:EIG00906:       1.8637452    1.8687893    1.8687893    1.8705887    1.8717448
-:EIG00911:       1.8717448    1.8720652    1.8736617    1.8736617    1.8832656
-:EIG00916:       1.8897632    1.8897632    1.8916799    1.8922655    1.8922655
-:EIG00921:       1.8950446    1.8966935    1.8966935    1.9027444    1.9027444
-:EIG00926:       1.9042888    1.9057240    1.9058663    1.9058663    1.9058988
-:EIG00931:       1.9076009    1.9076009    1.9097520    1.9135802    1.9142406
-:EIG00936:       1.9142406    1.9225635    1.9225635    1.9245405    1.9269452
-:EIG00941:       1.9275055    1.9275055    1.9280560    1.9280560    1.9296531
-:EIG00946:       1.9296531    1.9312579    1.9327944    1.9383713    1.9383713
- 
-:EIG00951:       1.9383721    1.9407282    1.9407282    1.9476059    1.9476059
-:EIG00956:       1.9476363    1.9496295    1.9496295    1.9523576    1.9527024
-:EIG00961:       1.9541604    1.9541604    1.9559950    1.9566517    1.9566517
-:EIG00966:       1.9589336    1.9596656    1.9596656    1.9605267    1.9605267
-:EIG00971:       1.9608385    1.9623112    1.9641990    1.9661582    1.9698685
-:EIG00976:       1.9698685    1.9700664    1.9704401    1.9711767    1.9711767
-:EIG00981:       1.9714705    1.9720105    1.9720105    1.9731580    1.9731580
-:EIG00986:       1.9741836    1.9741836    1.9753843    1.9763317    1.9763317
-:EIG00991:       1.9768956    1.9775997    1.9775997    1.9780664    1.9780664
-:EIG00996:       1.9841220    1.9843751    1.9905925    1.9905925    1.9934671
- 
-:EIG01001:       1.9975918    1.9975918    2.0001067    2.0001067    2.0102032
-:EIG01006:       2.0112744    2.0113288    2.0113288    2.0204358    2.0238737
-:EIG01011:       2.0242798    2.0253501    2.0253501    2.0274523    2.0274523
-:EIG01016:       2.0278723    2.0278723    2.0298187    2.0298187    2.0307722
-:EIG01021:       2.0377718    2.0469504    2.0469504    2.0472296    2.0478905
-:EIG01026:       2.0481364    2.0482951    2.0482951    2.0486373    2.0486373
-:EIG01031:       2.0496877    2.0521296    2.0521296    2.0535368    2.0535368
-:EIG01036:       2.0538153    2.0567850    2.0567850    2.0614369    2.0623338
-:EIG01041:       2.0623338    2.0644188    2.0644188    2.0648678    2.0648678
-:EIG01046:       2.0652265    2.0667897    2.0669905    2.0669905    2.0690481
- 
-:EIG01051:       2.0767035    2.0767035    2.0770219    2.0775262    2.0785227
-:EIG01056:       2.0785227    2.0934357    2.0953542    2.0953542    2.0978861
-:EIG01061:       2.1025048    2.1025048    2.1087653    2.1087653    2.1088005
-:EIG01066:       2.1111449    2.1113608    2.1125192    2.1125192    2.1130152
-:EIG01071:       2.1141444    2.1141444    2.1158850    2.1158850    2.1169023
-:EIG01076:       2.1169023    2.1177101    2.1178693    2.1178693    2.1193379
-:EIG01081:       2.1227090    2.1233466    2.1233466    2.1247411    2.1247411
-:EIG01086:       2.1275967    2.1295310    2.1398472    2.1398472    2.1538671
-:EIG01091:       2.1544893    2.1551179    2.1551179    2.1563357    2.1563357
-:EIG01096:       2.1564227    2.1609841    2.1614436    2.1614436    2.1632554
- 
-:EIG01101:       2.1632554    2.1633235    2.1644026    2.1645297    2.1645297
-:EIG01106:       2.1648646    2.1648646    2.1651942    2.1659128    2.1659128
-:EIG01111:       2.1660609    2.1666146    2.1666146    2.1703214    2.1703214
-:EIG01116:       2.1718895    2.1741056    2.1744317    2.1744317    2.1750001
-:EIG01121:       2.1754261    2.1754261    2.1773487    2.1787976    2.1787976
-:EIG01126:       2.1840165    2.1876134    2.1876134    2.1877938    2.1881674
-:EIG01131:       2.1881674    2.1882117    2.1886375    2.1890370    2.1890370
-:EIG01136:       2.1893440    2.1893440    2.1913923    2.1913923    2.1930509
-:EIG01141:       2.1941419    2.1974706    2.1974706    2.2006723    2.2017574
-:EIG01146:       2.2034082    2.2034082    2.2049950    2.2060294    2.2060294
- 
-:EIG01151:       2.2097746    2.2097746    2.2099079    2.2106386    2.2106386
-:EIG01156:       2.2113028    2.2113028    2.2118155    2.2119293    2.2119293
-:EIG01161:       2.2124169    2.2127209    2.2132765    2.2132765    2.2141228
-:EIG01166:       2.2141228    2.2142945    2.2144568    2.2154398    2.2187245
-:EIG01171:       2.2187245    2.2189398    2.2189398    2.2195310    2.2205261
-:EIG01176:       2.2217147    2.2217147    2.2230869    2.2230869    2.2239636
-:EIG01181:       2.2239636    2.2240428    2.2240428    2.2245559    2.2253451
-:EIG01186:       2.2258876    2.2258876    2.2272185    2.2299852    2.2325168
-:EIG01191:       2.2446058    2.2448617    2.2448617    2.2451429    2.2451429
-:EIG01196:       2.2459933    2.2469326    2.2469326    2.2499421    2.2516691
- 
-:EIG01201:       2.2516691    2.2547422    2.2547422    2.2582816    2.2582904
-:EIG01206:       2.2586374    2.2586374    2.2591301    2.2637664    2.2637664
-:EIG01211:       2.2759928    2.2759928    2.2769352    2.2769352    2.2778277
-:EIG01216:       2.2799956    2.2985485    2.3082103    2.3082103    2.3096226
-:EIG01221:       2.3147272    2.3147272    2.3386781    2.3453935    2.3453935
-:EIG01226:       2.3463258    2.3463258    2.3475016    2.3485848    2.3485848
-:EIG01231:       2.3511219    2.3513955    2.3520147    2.3520836    2.3520836
-:EIG01236:       2.3547960    2.3568845    2.3568845    2.3583242    2.3583242
-:EIG01241:       2.3637417    2.3847428    2.3847428    2.3850893    2.3862290
-:EIG01246:       2.3862290    2.3893735    2.3954814    2.3969076    2.3969076
- 
-:EIG01251:       2.3975957    2.3975957    2.3991991    2.3997968    2.3997968
-:EIG01256:       2.4002859    2.4010818    2.4010818    2.4011396    2.4027638
-:EIG01261:       2.4029306    2.4029306    2.4036247    2.4036247    2.4077320
-:EIG01266:       2.4077320    2.4121828    2.4128745    2.4128745    2.4137651
-:EIG01271:       2.4142717    2.4142717    2.4147930    2.4155908    2.4155908
-:EIG01276:       2.4156145    2.4165700    2.4165700    2.4181261    2.4199547
-:EIG01281:       2.4199547    2.4204997    2.4204997    2.4213874    2.4216065
-:EIG01286:       2.4219796    2.4219796    2.4236202    2.4236202    2.4236661
-:EIG01291:       2.4243688    2.4243688    2.4257935    2.4297906    2.4297906
-:EIG01296:       2.4337383    2.4385770    2.4435690    2.4435690    2.4439011
- 
-:EIG01301:       2.4439011    2.4441935    2.4449360    2.4450288    2.4450288
-:EIG01306:       2.4466378    2.4466378    2.4489003    2.4510451    2.4510451
-:EIG01311:       2.4553911    2.4553911    2.4563577    2.4566047    2.4574890
-:EIG01316:       2.4574890    2.4617340    2.4617340    2.4617710    2.4635291
-:EIG01321:       2.4696210    2.4708970    2.4708970    2.4715166    2.4715166
-:EIG01326:       2.4716483    2.4725852    2.4725852    2.4743541    2.4752922
-:EIG01331:       2.4752922    2.4783923    2.4783923    2.4812668    2.4834324
-:EIG01336:       2.4859075    2.4859968    2.4859968    2.4893154    2.4923278
-:EIG01341:       2.4923278    2.4938758    2.4938758    2.4989110
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.455410   -0.399714  2.00000000
-:BAN00090:  90   -0.438215   -0.397655  2.00000000
-:BAN00091:  91   -0.434159   -0.391749  2.00000000
-:BAN00092:  92   -0.395741   -0.370750  2.00000000
-:BAN00093:  93   -0.384138   -0.308602  2.00000000
-:BAN00094:  94   -0.383202   -0.308602  2.00000000
-:BAN00095:  95   -0.376892   -0.308276  2.00000000
-:BAN00096:  96   -0.340945   -0.300493  2.00000000
-:BAN00097:  97   -0.306341   -0.267786  2.00000000
-:BAN00098:  98   -0.221093   -0.199178  1.96785150
-:BAN00099:  99   -0.199225   -0.187653  0.03214834
-:BAN00100: 100   -0.192343   -0.187653  0.00000000
-:BAN00101: 101   -0.156954   -0.101036  0.00000000
-:BAN00102: 102   -0.100260   -0.072430  0.00000000
-:BAN00103: 103   -0.099723   -0.059447  0.00000000
-:BAN00104: 104   -0.091207   -0.044334  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.1992046141
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.800429
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6515 1.1247 0.0208 0.0029 0.3735 0.4852 0.2664 0.0023 0.0045 0.0029 0.0011 0.0098
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6515 -1.1770    1.1247 -0.6461    0.0208 -0.8165    0.0029 -0.8282
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18581    -5.35964     5.17386       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.972749
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6464 1.2917 0.0301 0.0043 0.4603 0.4806 0.3510 0.0031 0.0096 0.0110 0.0023 0.0035
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6464 -1.2805    1.2917 -0.7356    0.0301 -0.7470    0.0043 -0.8347
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.50899    -0.51133    -2.52207     4.03107       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970073
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6453 1.2901 0.0299 0.0041 0.4586 0.4821 0.3491 0.0031 0.0107 0.0107 0.0023 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6453 -1.2764    1.2901 -0.7291    0.0299 -0.7642    0.0041 -0.8571
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44414    -0.11701    -2.63224     4.07637       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.982664
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6463 1.3015 0.0306 0.0042 0.4773 0.4793 0.3447 0.0031 0.0107 0.0109 0.0028 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6463 -1.2732    1.3015 -0.7245    0.0306 -0.7564    0.0042 -0.8510
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.19678    -0.18728    -2.28825     4.48502       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.983184
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3025 0.0307 0.0042 0.3468 0.4757 0.4796 0.0093 0.0051 0.0026 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2726    1.3025 -0.7229    0.0307 -0.7579    0.0042 -0.8530
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.39163    -2.10479    -2.28683       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.994786
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6464 1.3130 0.0309 0.0043 0.3634 0.4668 0.4828 0.0087 0.0053 0.0029 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6464 -1.2669    1.3130 -0.7128    0.0309 -0.7646    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.72740    -1.45805    -2.26933       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.989766
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6469 1.3075 0.0308 0.0043 0.3449 0.4815 0.4810 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6469 -1.2772    1.3075 -0.7282    0.0308 -0.7626    0.0043 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.57341    -2.29842    -2.27501       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982928
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3008 0.0309 0.0043 0.3401 0.4789 0.4819 0.0093 0.0051 0.0024 0.0030 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6465 -1.2665    1.3008 -0.7189    0.0309 -0.7435    0.0043 -0.8413
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.70471    -2.27725    -2.42744       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984912
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3041 0.0307 0.0042 0.3466 0.4800 0.4777 0.0093 0.0052 0.0026 0.0024 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2727    1.3041 -0.7224    0.0307 -0.7580    0.0042 -0.8537
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.42760    -2.27548    -2.15213       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.986083
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6465 1.3044 0.0307 0.0043 0.3437 0.4800 0.4805 0.0093 0.0051 0.0028 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6465 -1.2724    1.3044 -0.7235    0.0307 -0.7551    0.0043 -0.8502
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.58493    -2.28797    -2.29699       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.984485
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6466 1.3023 0.0308 0.0043 0.3411 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6466 -1.2649    1.3023 -0.7168    0.0308 -0.7424    0.0043 -0.8407
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.68083    -2.30979    -2.37104       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.987036
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3064 0.0307 0.0042 0.4788 0.4792 0.3485 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2669    1.3064 -0.7156    0.0307 -0.7532    0.0042 -0.8487
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.17530    -0.04770    -2.20165     4.37695       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.990315
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6442 1.3108 0.0307 0.0042 0.3552 0.9559 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6442 -1.2611    1.3108 -0.7066    0.0307 -0.7491    0.0042 -0.8455
-:VZZ013: EFG INSIDE SPHERE  13 =     4.117210      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -173.007488059
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    146.178495689      0.000000000      0.000000000    146.178495689
-
-:1S 001: 1S                 -19.796266013 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     20.005211370      6.982460627     18.747099123      0.000000000
-
-:1S 002: 1S                 -19.746222068 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.617461739    -35.360121948     -4.273798842      0.000000000
-
-:1S 003: 1S                 -19.737538220 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     12.734502629      0.226869333     12.732481593      0.000000000
-
-:1S 004: 1S                 -19.727078514 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.547400479      0.000000000      0.000000000     -5.547400479
-
-:1S 005: 1S                 -19.724743714 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     12.822609237      0.000000000      0.000000000    -12.822609237
-
-:1S 006: 1S                 -19.709467162 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      2.593736966      0.000000000      0.000000000      2.593736966
-
-:1S 007: 1S                 -19.726230570 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      7.315214315      0.000000000      0.000000000      7.315214315
-
-:1S 008: 1S                 -19.718983732 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.400888252      0.000000000      0.000000000     -6.400888252
-
-:1S 009: 1S                 -19.722590130 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.157411237      0.000000000      0.000000000     -0.157411237
-
-:1S 010: 1S                 -19.724340781 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.040315571      0.000000000      0.000000000     -4.040315571
-
-:1S 011: 1S                 -19.717654535 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      4.450504686     -2.982079157     -3.303664005      0.000000000
-
-:1S 012: 1S                 -19.714983654 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.705911480 Ry
-:CINT Core integral, Spin Up atom    1      1.99975939
-:CINT Core integral, Spin Up atom    2      1.99975486
-:CINT Core integral, Spin Up atom    3      1.99975461
-:CINT Core integral, Spin Up atom    4      1.99975432
-:CINT Core integral, Spin Up atom    5      1.99975426
-:CINT Core integral, Spin Up atom    6      1.99975380
-:CINT Core integral, Spin Up atom    7      1.99975410
-:CINT Core integral, Spin Up atom    8      1.99975425
-:CINT Core integral, Spin Up atom    9      1.99975417
-:CINT Core integral, Spin Up atom   10      1.99975423
-:CINT Core integral, Spin Up atom   11      1.99975425
-:CINT Core integral, Spin Up atom   12      1.99975409
-:CINT Core integral, Spin Up atom   13      1.99975400
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.727423        0.000000      122.818800      127.546223
-:RTO002:   2        4.613846        0.000000      122.778893      127.392739
-:RTO003:   3        4.605717        0.000000      122.774019      127.379736
-:RTO004:   4        4.608640        0.000000      122.770980      127.379621
-:RTO005:   5        4.605174        0.000000      122.769906      127.375080
-:RTO006:   6        4.606600        0.000000      122.763606      127.370206
-:RTO007:   7        4.612707        0.000000      122.767812      127.380519
-:RTO008:   8        4.611158        0.000000      122.769808      127.380966
-:RTO009:   9        4.603853        0.000000      122.768744      127.372596
-:RTO010:  10        4.610438        0.000000      122.769717      127.380156
-:RTO011:  11        4.612061        0.000000      122.770065      127.382126
-:RTO012:  12        4.601837        0.000000      122.768172      127.370009
-:RTO013:  13        4.591456        0.000000      122.767301      127.358757
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4148462
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8001880
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9725043
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9698256
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9824182
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9829392
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9945406
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9895217
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9826821
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9846661
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9858373
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9842394
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9867884
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9900678
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98798
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.3709834
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8245892
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9684643
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9727681
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9816815
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9830019
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9942233
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9879758
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9834851
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9853354
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9843623
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9836071
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9871364
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9889743
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0285162
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0121936
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0089596
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0098197
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0092762
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0094383
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0102144
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0092629
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0091446
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0101574
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0098145
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0093604
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0093843
-
-:DIS  :  CHARGE DISTANCE       ( 0.0285162 for atom    1 spin 1)      0.0109971
-:BIG check (qbig,qrms,qtot)    0.951D-02   0.842D-02   0.110D-01
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           7        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70295 DISTAN  4.052E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33776 DISTAN  1.563E-01 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 4  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 5  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 6  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 7  2.0000E-01  1.0000E+00  3.7869E-01  1.0000E+00
-:INFO :  Number of Memory Steps    7 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   4.019515E+00   0.000000E+00   9.470664E-01   4.047958E+00   8.067283E+00   0.000000E+00
-   2   1.115872E+00   0.000000E+00   9.522436E-01   1.764340E+00   2.856000E+00   0.000000E+00
-   3   1.611694E-01   0.000000E+00   9.627180E-01   1.120510E+00   1.306830E+00   0.000000E+00
-   4   1.186145E-02   0.000000E+00   6.162932E-01   5.999557E-02   7.108935E-02   0.000000E+00
-   5   1.747225E-03   0.000000E+00   7.015711E-01   6.855194E-03   8.618949E-03   0.000000E+00
-   6   2.465647E-05   0.000000E+00   7.318584E-01   3.231415E-04   3.481007E-04   0.000000E+00
-   7  -7.811057E-16   0.000000E+00   3.984387E-01   1.878829E-05   1.993183E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.121D+01  0.101D+01
-:INFO :   Ratio Explained   9.366E-04
-Expected diagonalization  3.4710E-05  2.5000E-04
-:INFO :  Singular value   8.070E+00 Weight   1.000E+00 Projections   2.998E+00  6.956E-03
-:INFO :  Singular value   2.856E+00 Weight   1.000E+00 Projections  -1.386E+00 -8.074E-03
-:INFO :  Singular value   1.307E+00 Weight   1.000E+00 Projections  -1.941E+00 -1.633E-01
-:INFO :  Singular value   7.109E-02 Weight   1.000E+00 Projections   6.917E-01 -3.276E-01
-:INFO :  Singular value   8.617E-03 Weight   9.992E-01 Projections  -3.809E-01  6.823E-01
-:INFO :  Singular value   3.485E-04 Weight   6.602E-01 Projections   3.211E-01  3.864E+00
-:INFO :  Singular value   1.991E-05 Weight   6.301E-03 Projections  -3.573E-01 -5.852E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    33.09  1.348E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    26.07  1.475E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.98
-:INFO :  Bounds         0.322D+00  0.200D+00  0.438D+00  0.200D+00
-:DIRM :  MEMORY 7/8 RESCALE   5.25 RED 0.488 PRED 0.379 NEXT 0.342 COND 1.15E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       3.24
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.775E-02 |PRATT|= 9.998E-02 ANGLE=  38.8 DEGREES
-:DIRQ :  |MSR1|= 4.007E-02 |PRATT|= 2.100E-01 ANGLE=  24.3 DEGREES
-:DIR  :  |MSR1|= 4.874E-02 |PRATT|= 2.326E-01 ANGLE=  29.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4074126
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8209371
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9695976
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9714757
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9812786
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9821432
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9934088
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9877766
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9824169
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9843658
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9840934
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9830191
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860552
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9876623
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22801858
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         22.514          0.000          0.000        -22.514 partial forces
-:FOR002:   2.ATOM         56.871        -56.488          6.588          0.000 partial forces
-:FOR003:   3.ATOM         10.737          4.238          9.865          0.000 partial forces
-:FOR004:   4.ATOM          7.827         -7.065         -3.369          0.000 partial forces
-:FOR005:   5.ATOM          3.749          0.000          0.000          3.749 partial forces
-:FOR006:   6.ATOM         35.371          0.000          0.000         35.371 partial forces
-:FOR007:   7.ATOM          5.061          0.000          0.000         -5.061 partial forces
-:FOR008:   8.ATOM         11.791          0.000          0.000        -11.791 partial forces
-:FOR009:   9.ATOM          5.192          0.000          0.000          5.192 partial forces
-:FOR010:  10.ATOM          0.501          0.000          0.000          0.501 partial forces
-:FOR011:  11.ATOM          2.816          0.000          0.000          2.816 partial forces
-:FOR012:  12.ATOM          2.909          2.424          1.609          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -11.257         19.498          0.000 partial forces
-:FCA002:   2.ATOM                       -56.488          6.588          0.000 partial forces
-:FCA003:   3.ATOM                         4.238          9.865          0.000 partial forces
-:FCA004:   4.ATOM                        -7.065         -3.369          0.000 partial forces
-:FCA005:   5.ATOM                         1.875          3.247          0.000 partial forces
-:FCA006:   6.ATOM                        17.685         30.632          0.000 partial forces
-:FCA007:   7.ATOM                        -5.061          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -5.895        -10.211          0.000 partial forces
-:FCA009:   9.ATOM                         5.192          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.250          0.433          0.000 partial forces
-:FCA011:  11.ATOM                         2.816          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         2.424          1.609          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -12.998343491    12.998343491     0.000000000 partial forces
-:FGL002:   2.ATOM               -65.226884023   -26.025863495     0.000000000 partial forces
-:FGL003:   3.ATOM                 4.894063268    12.311905412     0.000000000 partial forces
-:FGL004:   4.ATOM                -8.157862617    -7.447480369     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.164592620     4.329185241     0.000000000 partial forces
-:FGL006:   6.ATOM                20.421274992    40.842549983     0.000000000 partial forces
-:FGL007:   7.ATOM                -5.843615066    -2.921807533     0.000000000 partial forces
-:FGL008:   8.ATOM                -6.807470842   -13.614941685     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.994784936     2.997392468     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.288987877     0.577975754     0.000000000 partial forces
-:FGL011:  11.ATOM                 3.252190973     1.626095487     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.798548310     3.008531967     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE009:  9. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11508E+01
-:EFG001:                        EFG         =     4.52541   *10**21  V / m**2
-                               V20  TOT/SRF=     3.91912     0.18415
-                               V22  TOT/SRF=     1.28235    -0.99761
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.98035    0.00000    0.00000       -0.98035    0.00000    0.00000
-              0.00000   -3.54505    0.00000        0.00000   -3.54505    0.00000
-              0.00000    0.00000    4.52541        0.00000    0.00000    4.52541
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.56673
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11759E+01
-:EFG002:                        EFG         =     2.17662   *10**21  V / m**2
-                               V20  TOT/SRF=     1.88501    -1.05104
-                               V22  TOT/SRF=     0.35457    -0.09948
-                               V22M TOT/SRF=    -0.51423    -0.04293
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.73374   -0.51423    0.00000       -0.46369    0.00000    0.00000
-             -0.51423   -1.44288    0.00000        0.00000   -1.71293    0.00000
-              0.00000    0.00000    2.17662        0.00000    0.00000    2.17662
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5252  0.0000
-                                     -0.5252  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.7
-
-:ETA002:                         ASYMM. ETA =     0.57394
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11713E+01
-:EFG003:                        EFG         =     2.23747   *10**21  V / m**2
-                               V20  TOT/SRF=     1.93771    -1.00606
-                               V22  TOT/SRF=     0.52864    -0.00435
-                               V22M TOT/SRF=    -0.08845     0.02050
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.59010   -0.08845    0.00000       -0.58275    0.00000    0.00000
-             -0.08845   -1.64737    0.00000        0.00000   -1.65472    0.00000
-              0.00000    0.00000    2.23747        0.00000    0.00000    2.23747
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0831  0.0000
-                                     -0.0831  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.7
-
-:ETA003:                         ASYMM. ETA =     0.47910
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11657E+01
-:EFG004:                        EFG         =     2.64160   *10**21  V / m**2
-                               V20  TOT/SRF=     2.28769    -0.99499
-                               V22  TOT/SRF=     0.02903    -0.01067
-                               V22M TOT/SRF=    -0.17389     0.00012
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.29177   -0.17389    0.00000       -1.14450    0.00000    0.00000
-             -0.17389   -1.34983    0.00000        0.00000   -1.49710    0.00000
-              0.00000    0.00000    2.64160        0.00000    0.00000    2.64160
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8469  0.0000
-                                     -0.8469  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.3
-
-:ETA004:                         ASYMM. ETA =     0.13348
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.55842   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.18099     0.50191
-                               V22  TOT/SRF=     1.87658    -0.86143
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.55842    0.00000    0.00000        2.55842    0.00000    0.00000
-              0.00000   -1.19473    0.00000        0.00000   -1.19473    0.00000
-              0.00000    0.00000   -1.36369        0.00000    0.00000   -1.36369
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06604
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11588E+01
-:EFG006:                        EFG         =     1.87639   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.13687     0.53696
-                               V22  TOT/SRF=     1.22001    -0.94933
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.87639    0.00000    0.00000        1.87639    0.00000    0.00000
-              0.00000   -0.56364    0.00000        0.00000   -0.56364    0.00000
-              0.00000    0.00000   -1.31274        0.00000    0.00000   -1.31274
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.39923
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11687E+01
-:EFG007:                        EFG         =     2.72080   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.19108     0.48623
-                               V22  TOT/SRF=     2.03313    -0.88299
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.72080    0.00000    0.00000        2.72080    0.00000    0.00000
-              0.00000   -1.34546    0.00000        0.00000   -1.34546    0.00000
-              0.00000    0.00000   -1.37534        0.00000    0.00000   -1.37534
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01098
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11601E+01
-:EFG008:                        EFG         =     2.85889   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.27851     0.50293
-                               V22  TOT/SRF=     2.12074    -0.84471
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.85889    0.00000    0.00000        2.85889    0.00000    0.00000
-              0.00000   -1.38260    0.00000        0.00000   -1.38260    0.00000
-              0.00000    0.00000   -1.47629        0.00000    0.00000   -1.47629
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03277
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11634E+01
-:EFG009:                        EFG         =     2.57969   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.06079     0.50189
-                               V22  TOT/SRF=     1.96724    -0.86308
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.57969    0.00000    0.00000        2.57969    0.00000    0.00000
-              0.00000   -1.35479    0.00000        0.00000   -1.35479    0.00000
-              0.00000    0.00000   -1.22490        0.00000    0.00000   -1.22490
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.05035
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11636E+01
-:EFG010:                        EFG         =     2.75349   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.19411     0.49522
-                               V22  TOT/SRF=     2.06407    -0.85461
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.75349    0.00000    0.00000        2.75349    0.00000    0.00000
-              0.00000   -1.37465    0.00000        0.00000   -1.37465    0.00000
-              0.00000    0.00000   -1.37884        0.00000    0.00000   -1.37884
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00152
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11581E+01
-:EFG011:                        EFG         =     2.83509   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.25552     0.48560
-                               V22  TOT/SRF=     2.11022    -0.85349
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.83509    0.00000    0.00000        2.83509    0.00000    0.00000
-              0.00000   -1.38534    0.00000        0.00000   -1.38534    0.00000
-              0.00000    0.00000   -1.44975        0.00000    0.00000   -1.44975
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02272
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11586E+01
-:EFG012:                        EFG         =     2.53421   *10**21  V / m**2
-                               V20  TOT/SRF=     2.19469    -1.00565
-                               V22  TOT/SRF=     0.01953     0.00962
-                               V22M TOT/SRF=    -0.04301     0.00424
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.24758   -0.04301    0.00000       -1.21987    0.00000    0.00000
-             -0.04301   -1.28664    0.00000        0.00000   -1.31434    0.00000
-              0.00000    0.00000    2.53421        0.00000    0.00000    2.53421
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.6442  0.0000
-                                     -0.6442  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        32.8
-
-:ETA012:                         ASYMM. ETA =     0.03728
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11511E+01
-:EFG013:                        EFG         =     2.35887   *10**21  V / m**2
-                               V20  TOT/SRF=     2.04284    -1.01823
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.17943    0.00000    0.00000       -1.17943    0.00000    0.00000
-              0.00000   -1.17943    0.00000        0.00000   -1.17943    0.00000
-              0.00000    0.00000    2.35887        0.00000    0.00000    2.35887
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    192.070071070      0.000000000      0.000000000   -192.070071070
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     56.049573722    -53.009632101    -18.208064667      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     41.327104886     38.428973809     15.203406535      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     16.846008465     -4.936736743    -16.106415850      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM     10.381336678      0.000000000      0.000000000     10.381336678
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     50.314745316      0.000000000      0.000000000     50.314745316
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      5.512869207      0.000000000      0.000000000     -5.512869207
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     18.506507593      0.000000000      0.000000000    -18.506507593
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     12.586590538      0.000000000      0.000000000     12.586590538
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.636242562      0.000000000      0.000000000      1.636242562
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      5.321434287      0.000000000      0.000000000      5.321434287
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      7.429245143      3.734792384      6.422227747      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8504522E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8504522E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7640176E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7640176E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7653132E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7653132E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7612717E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7612717E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7642313E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7642313E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7884702E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7884702E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7638055E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7638055E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7633755E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7633755E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7658947E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7658947E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7634904E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7634904E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7634052E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7634052E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7704384E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7704384E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7723444E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7723444E-03
-:DEN  : DENSITY INTEGRAL  =         -1607.52536920   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69364   0.12980
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83293  -2.69364  -1.13929 v5,v5c,v5x  -0.00008   0.12980  -0.12988
-:VZERY:v0,v0c,v0x  -0.17296   0.00000  -0.17296 v5,v5c,v5x  -0.17296   0.00000  -0.17296
-:VZERX:v0,v0c,v0x  -0.26535  -0.08314  -0.18221 v5,v5c,v5x  -0.12448   0.04160  -0.16608
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1770
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2730
-             APW+lo
-:E1_0004: E( 1)=   -0.7250
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2730
-             APW+lo
-:E1_0005: E( 1)=   -0.7230
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2670
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2770
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7190
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2730
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2720
-             APW+lo
-:E1_0010: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2650
-             APW+lo
-:E1_0011: E( 1)=   -0.7170
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2670
-             APW+lo
-:E1_0012: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.3992
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2610
-             APW+lo
-:E1_0013: E( 1)=   -0.7070
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6653708   -1.6020353   -1.6020353   -1.5978304   -1.5978304
-:EIG00006:      -1.5967579   -1.5644616   -1.4634438   -1.4628300   -1.4628300
-:EIG00011:      -1.4564489   -1.4564489   -1.4325818   -1.3959674   -1.3959674
-:EIG00016:      -1.3944835   -1.3880712   -1.3880712   -1.3296212   -1.2358190
-:EIG00021:      -1.2338560   -1.2338560   -1.2304041   -1.2304041   -1.1882585
-:EIG00026:      -1.1584008   -1.1582278   -1.1582278   -1.1383535   -1.1383535
-:EIG00031:      -1.0999792   -1.0593741   -1.0581192   -1.0581192   -1.0376566
-:EIG00036:      -1.0376566   -0.9602411   -0.8816806   -0.8816806   -0.8815828
-:EIG00041:      -0.8753015   -0.8753015   -0.8684610   -0.8668582   -0.8643997
-:EIG00046:      -0.8643997   -0.8294627   -0.8294627   -0.7750941   -0.7634289
- 
-:EIG00051:      -0.7599224   -0.7579614   -0.7579614   -0.7305433   -0.7305433
-:EIG00056:      -0.7145028   -0.6851545   -0.6851545   -0.6818128   -0.6818128
-:EIG00061:      -0.6814956   -0.6712234   -0.6700712   -0.6700712   -0.6665934
-:EIG00066:      -0.6665934   -0.6665010   -0.6660716   -0.6638246   -0.6638246
-:EIG00071:      -0.6480309   -0.5852346   -0.5852346   -0.5437149   -0.5373054
-:EIG00076:      -0.5373054   -0.5336073   -0.5265291   -0.5255504   -0.5255504
-:EIG00081:      -0.5229490   -0.5229490   -0.5127391   -0.4989404   -0.4576873
-:EIG00086:      -0.4576873   -0.4574731   -0.4561137   -0.4561137   -0.4347790
-:EIG00091:      -0.4347790   -0.3968934   -0.3085433   -0.3085433   -0.3085378
-:EIG00096:      -0.3069396   -0.3069396   -0.2226366   -0.1946464   -0.1946464
- 
-:EIG00101:      -0.1013283   -0.0996118   -0.0996118   -0.0918929   -0.0918929
-:EIG00106:      -0.0384945    0.0410012    0.0410012    0.0455835    0.0485992
-:EIG00111:       0.0512464    0.0512464    0.1021299    0.1081935    0.1152465
-:EIG00116:       0.1406307    0.1407268    0.1407268    0.1436868    0.1436868
-:EIG00121:       0.1534552    0.1711911    0.1780481    0.1780481    0.1842047
-:EIG00126:       0.1842047    0.1922338    0.1982763    0.1989671    0.1989671
-:EIG00131:       0.2003666    0.2003666    0.2022542    0.2086560    0.2115769
-:EIG00136:       0.2115769    0.2136232    0.2146693    0.2146693    0.2167444
-:EIG00141:       0.2841245    0.2877846    0.2877846    0.2884993    0.2899606
-:EIG00146:       0.2899606    0.3091088    0.3108032    0.3108032    0.3130531
- 
-:EIG00151:       0.3130531    0.3148626    0.3245689    0.3302842    0.3309292
-:EIG00156:       0.3309292    0.3328498    0.3328498    0.3374382    0.3381994
-:EIG00161:       0.3381994    0.3395073    0.3452789    0.3453330    0.3453330
-:EIG00166:       0.3658603    0.3893009    0.3897332    0.3897332    0.3899360
-:EIG00171:       0.3902273    0.3902273    0.3929595    0.4048646    0.4048646
-:EIG00176:       0.4050548    0.4050548    0.4051529    0.4064012    0.4066834
-:EIG00181:       0.4066834    0.4087589    0.4087589    0.4103577    0.4241682
-:EIG00186:       0.4259296    0.4259296    0.4276820    0.4276820    0.4279646
-:EIG00191:       0.4358123    0.4358123    0.4363861    0.4363861    0.4368962
-:EIG00196:       0.4408748    0.4417404    0.4490388    0.4490388    0.4609946
- 
-:EIG00201:       0.4609946    0.4642879    0.4642879    0.4645508    0.4771607
-:EIG00206:       0.4771607    0.4775626    0.4782217    0.4782217    0.4784895
-:EIG00211:       0.4842177    0.4848825    0.4848825    0.4873338    0.4879807
-:EIG00216:       0.4879807    0.4881401    0.4881401    0.4886653    0.4886653
-:EIG00221:       0.4891414    0.4894721    0.5007813    0.5024489    0.5024489
-:EIG00226:       0.5038530    0.5038530    0.5039382    0.5049948    0.5049948
-:EIG00231:       0.5054571    0.5065219    0.5065219    0.5092540    0.5601961
-:EIG00236:       0.5731885    0.5748378    0.5756353    0.5756353    0.5764446
-:EIG00241:       0.5764446    0.5928046    0.5984142    0.5996154    0.5996154
-:EIG00246:       0.6004337    0.6004337    0.6020645    0.6020645    0.6026004
- 
-:EIG00251:       0.6038729    0.6038729    0.6045277    0.6061555    0.6073450
-:EIG00256:       0.6203577    0.6203577    0.6212564    0.6212564    0.6213955
-:EIG00261:       0.6225623    0.6253193    0.6255509    0.6255509    0.6302434
-:EIG00266:       0.6303927    0.6303927    0.6309375    0.6349097    0.6349097
-:EIG00271:       0.6468720    0.6468720    0.6473692    0.6540736    0.6544139
-:EIG00276:       0.6544139    0.6554051    0.6554051    0.6661306    0.6770026
-:EIG00281:       0.6770026    0.6775042    0.6781107    0.6781107    0.6791871
-:EIG00286:       0.6807552    0.6863848    0.6863848    0.6875278    0.6875278
-:EIG00291:       0.6882255    0.6882255    0.6882791    0.6908706    0.6921293
-:EIG00296:       0.6921293    0.6951581    0.6986414    0.6992915    0.7000369
- 
-:EIG00301:       0.7003893    0.7003893    0.7014670    0.7014670    0.7063523
-:EIG00306:       0.7146370    0.7146370    0.7161409    0.7164084    0.7170571
-:EIG00311:       0.7170571    0.7191529    0.7195217    0.7195217    0.7195515
-:EIG00316:       0.7195515    0.7206172    0.7206172    0.7270861    0.7678576
-:EIG00321:       0.7694068    0.7704190    0.7704190    0.7723501    0.7723501
-:EIG00326:       0.7752286    0.7763677    0.7774228    0.7774228    0.7781778
-:EIG00331:       0.7781778    0.7794597    0.7901720    0.7914533    0.7917189
-:EIG00336:       0.7917189    0.7938284    0.7938284    0.7943183    0.7943183
-:EIG00341:       0.7949578    0.7963743    0.7963743    0.7986041    0.8017848
-:EIG00346:       0.8078239    0.8078239    0.8107298    0.8110583    0.8110583
- 
-:EIG00351:       0.8116034    0.8116034    0.8119302    0.8121922    0.8130253
-:EIG00356:       0.8130253    0.8177602    0.8177602    0.8375046    0.8576299
-:EIG00361:       0.8576299    0.8582702    0.8617580    0.8640588    0.8640588
-:EIG00366:       0.8666373    0.8666373    0.8682614    0.8682614    0.8684627
-:EIG00371:       0.8684627    0.8687679    0.8693780    0.8716611    0.8768377
-:EIG00376:       0.8768377    0.8800463    0.8800463    0.8802635    0.8811370
-:EIG00381:       0.8813147    0.8821112    0.8821112    0.8830654    0.8831064
-:EIG00386:       0.8847157    0.8847157    0.9046988    0.9046988    0.9048454
-:EIG00391:       0.9051220    0.9051220    0.9057557    0.9057557    0.9072079
-:EIG00396:       0.9073284    0.9073284    0.9075945    0.9096648    0.9100481
- 
-:EIG00401:       0.9114414    0.9114414    0.9128225    0.9128225    0.9147147
-:EIG00406:       0.9215420    0.9215420    0.9225120    0.9285505    0.9285505
-:EIG00411:       0.9295750    0.9304074    0.9304074    0.9515353    0.9584992
-:EIG00416:       0.9584992    0.9591551    0.9595793    0.9595793    0.9596150
-:EIG00421:       0.9607722    0.9607722    0.9630147    0.9701852    0.9701852
-:EIG00426:       0.9850584    0.9859236    0.9860324    0.9860324    0.9894584
-:EIG00431:       0.9894584    0.9959558    0.9978633    0.9982270    0.9993360
-:EIG00436:       0.9993360    1.0005459    1.0005459    1.0021171    1.0032773
-:EIG00441:       1.0032773    1.0057936    1.0057936    1.0070542    1.0150518
-:EIG00446:       1.0150518    1.0161220    1.0161220    1.0165506    1.0191052
- 
-:EIG00451:       1.0249257    1.0249257    1.0275957    1.0287118    1.0351929
-:EIG00456:       1.0351929    1.0381119    1.0381119    1.0388334    1.0388334
-:EIG00461:       1.0405097    1.0408469    1.0408546    1.0449115    1.0449115
-:EIG00466:       1.0483526    1.0483526    1.0509233    1.0593648    1.0616385
-:EIG00471:       1.0616385    1.0618953    1.0640020    1.0640020    1.0661878
-:EIG00476:       1.0662355    1.0662355    1.0739887    1.0739887    1.0824105
-:EIG00481:       1.0991981    1.1303707    1.1308832    1.1308832    1.1344433
-:EIG00486:       1.1344433    1.1501656    1.1527638    1.1527638    1.1565370
-:EIG00491:       1.1574388    1.1574388    1.1583054    1.1590326    1.1590326
-:EIG00496:       1.1594067    1.1594067    1.1675900    1.1755296    1.1847331
- 
-:EIG00501:       1.1876081    1.1876081    1.1889055    1.1889055    1.1894883
-:EIG00506:       1.1919535    1.1924651    1.2024023    1.2024023    1.2041725
-:EIG00511:       1.2057713    1.2057713    1.2069932    1.2069932    1.2083104
-:EIG00516:       1.2083104    1.2103757    1.2106573    1.2138104    1.2145892
-:EIG00521:       1.2145892    1.2147027    1.2147027    1.2149563    1.2161954
-:EIG00526:       1.2161954    1.2163739    1.2163739    1.2199499    1.2226497
-:EIG00531:       1.2226497    1.2229472    1.2234628    1.2316387    1.2316387
-:EIG00536:       1.2323528    1.2324123    1.2324123    1.2343269    1.2411292
-:EIG00541:       1.2411292    1.2414931    1.2417176    1.2417176    1.2420120
-:EIG00546:       1.2422217    1.2424769    1.2424769    1.2426600    1.2431145
- 
-:EIG00551:       1.2431145    1.2436529    1.2453521    1.2453521    1.2521988
-:EIG00556:       1.2521988    1.2561373    1.2613138    1.2744907    1.2744907
-:EIG00561:       1.2757264    1.2783164    1.2783164    1.2823528    1.2844922
-:EIG00566:       1.2844922    1.2846879    1.2865800    1.2867456    1.2867456
-:EIG00571:       1.2980437    1.2990489    1.3004741    1.3004741    1.3023993
-:EIG00576:       1.3023993    1.3027701    1.3027701    1.3055819    1.3149373
-:EIG00581:       1.3158230    1.3158230    1.3166377    1.3205165    1.3205165
-:EIG00586:       1.3265461    1.3265461    1.3272943    1.3274302    1.3274302
-:EIG00591:       1.3301832    1.3301832    1.3315424    1.3339557    1.3356858
-:EIG00596:       1.3367809    1.3367809    1.3480430    1.3481479    1.3481479
- 
-:EIG00601:       1.3488130    1.3488130    1.3502118    1.3509268    1.3509268
-:EIG00606:       1.3515771    1.3515771    1.3529601    1.3539669    1.3539669
-:EIG00611:       1.3610436    1.3610436    1.3611819    1.3636766    1.3648783
-:EIG00616:       1.3650640    1.3650640    1.3664162    1.3727624    1.3727624
-:EIG00621:       1.3733886    1.3739720    1.3739720    1.3781181    1.3783669
-:EIG00626:       1.3783669    1.3783988    1.3796794    1.3803274    1.3803274
-:EIG00631:       1.3816135    1.3816135    1.3816589    1.3836959    1.3836959
-:EIG00636:       1.3843264    1.3844735    1.3846028    1.3846028    1.3860416
-:EIG00641:       1.3860416    1.3888098    1.3898253    1.3898253    1.3922691
-:EIG00646:       1.3993319    1.3993319    1.4023305    1.4161495    1.4165310
- 
-:EIG00651:       1.4165310    1.4193936    1.4199360    1.4264866    1.4264866
-:EIG00656:       1.4300265    1.4300265    1.4322611    1.4322611    1.4340426
-:EIG00661:       1.4381973    1.4389834    1.4392917    1.4392917    1.4398198
-:EIG00666:       1.4398198    1.4427517    1.4432851    1.4471292    1.4471292
-:EIG00671:       1.4493117    1.4515141    1.4515141    1.4555614    1.4555614
-:EIG00676:       1.4562801    1.4570393    1.4570393    1.4630762    1.4630762
-:EIG00681:       1.4660183    1.4661546    1.4719269    1.4719269    1.4741748
-:EIG00686:       1.4755309    1.4762324    1.4762324    1.4763925    1.4763925
-:EIG00691:       1.4773710    1.4821084    1.4821084    1.4831022    1.4917962
-:EIG00696:       1.4922236    1.4922236    1.4955298    1.4955298    1.4996143
- 
-:EIG00701:       1.4996143    1.5001679    1.5004586    1.5047727    1.5047727
-:EIG00706:       1.5058404    1.5058404    1.5058493    1.5072109    1.5082209
-:EIG00711:       1.5082209    1.5084514    1.5084514    1.5091162    1.5094669
-:EIG00716:       1.5094669    1.5109473    1.5274275    1.5274275    1.5286260
-:EIG00721:       1.5286734    1.5291570    1.5291570    1.5303250    1.5303250
-:EIG00726:       1.5320843    1.5435160    1.5435160    1.5440683    1.5487113
-:EIG00731:       1.5578173    1.5578173    1.5588876    1.5595157    1.5598838
-:EIG00736:       1.5598838    1.5619190    1.5688200    1.5688200    1.5729093
-:EIG00741:       1.5729093    1.5765545    1.5779611    1.5779611    1.5792378
-:EIG00746:       1.5792378    1.5796428    1.5796428    1.5808274    1.5821117
- 
-:EIG00751:       1.5841271    1.5846796    1.5871259    1.5871259    1.5871826
-:EIG00756:       1.5880847    1.5880847    1.5888847    1.5986178    1.6030417
-:EIG00761:       1.6030417    1.6045924    1.6055468    1.6055468    1.6059732
-:EIG00766:       1.6060472    1.6069944    1.6069944    1.6094439    1.6094439
-:EIG00771:       1.6112368    1.6112368    1.6123919    1.6187023    1.6211160
-:EIG00776:       1.6211160    1.6302414    1.6348131    1.6348131    1.6418663
-:EIG00781:       1.6429367    1.6432045    1.6432045    1.6446319    1.6446319
-:EIG00786:       1.6492017    1.6497695    1.6497695    1.6505597    1.6510190
-:EIG00791:       1.6510190    1.6516230    1.6524588    1.6524588    1.6540238
-:EIG00796:       1.6552625    1.6552625    1.6554854    1.6554854    1.6566386
- 
-:EIG00801:       1.6624207    1.6624207    1.6630905    1.6648924    1.6648924
-:EIG00806:       1.6656632    1.6657208    1.6657208    1.6665986    1.6665986
-:EIG00811:       1.6670696    1.6679953    1.6679953    1.6686519    1.6694715
-:EIG00816:       1.6722244    1.6758298    1.6758298    1.6812801    1.6933260
-:EIG00821:       1.6990072    1.6990072    1.6994760    1.7015498    1.7015498
-:EIG00826:       1.7028439    1.7028439    1.7038976    1.7038976    1.7044070
-:EIG00831:       1.7091687    1.7271874    1.7277673    1.7277673    1.7287778
-:EIG00836:       1.7287778    1.7308770    1.7411251    1.7571887    1.7571887
-:EIG00841:       1.7578678    1.7586043    1.7586043    1.7597404    1.7600061
-:EIG00846:       1.7600061    1.7618429    1.7618429    1.7622483    1.7622483
- 
-:EIG00851:       1.7622960    1.7657450    1.7723537    1.7723537    1.7759176
-:EIG00856:       1.7759176    1.7763802    1.7763815    1.7789033    1.7789033
-:EIG00861:       1.7846280    1.7885270    1.7888828    1.7894284    1.7894284
-:EIG00866:       1.7896884    1.7896884    1.7916917    1.7917072    1.7917072
-:EIG00871:       1.7918063    1.7921597    1.7921597    1.7933255    1.7933255
-:EIG00876:       1.7958539    1.7958539    1.7974032    1.7974032    1.7984741
-:EIG00881:       1.8000062    1.8012344    1.8030694    1.8030694    1.8082465
-:EIG00886:       1.8148006    1.8310600    1.8310726    1.8310726    1.8315576
-:EIG00891:       1.8315576    1.8349729    1.8411265    1.8411265    1.8420938
-:EIG00896:       1.8420938    1.8423739    1.8442979    1.8442979    1.8448900
- 
-:EIG00901:       1.8485434    1.8524899    1.8524899    1.8602337    1.8632417
-:EIG00906:       1.8632417    1.8691358    1.8691358    1.8718503    1.8718912
-:EIG00911:       1.8729548    1.8729548    1.8730725    1.8730725    1.8833061
-:EIG00916:       1.8906977    1.8906977    1.8929205    1.8929205    1.8931596
-:EIG00921:       1.8942440    1.8964813    1.8964813    1.9038407    1.9038407
-:EIG00926:       1.9054331    1.9054331    1.9056941    1.9060327    1.9064238
-:EIG00931:       1.9064238    1.9069739    1.9100247    1.9115678    1.9136070
-:EIG00936:       1.9136070    1.9228664    1.9228664    1.9249620    1.9265520
-:EIG00941:       1.9274306    1.9274306    1.9280316    1.9280316    1.9294441
-:EIG00946:       1.9294441    1.9307233    1.9331757    1.9386727    1.9390038
- 
-:EIG00951:       1.9390038    1.9406130    1.9406130    1.9475659    1.9479845
-:EIG00956:       1.9479845    1.9493885    1.9493885    1.9514247    1.9520205
-:EIG00961:       1.9553777    1.9553777    1.9561975    1.9566368    1.9566368
-:EIG00966:       1.9599150    1.9601165    1.9603026    1.9603026    1.9616573
-:EIG00971:       1.9616573    1.9621042    1.9633548    1.9667724    1.9698230
-:EIG00976:       1.9701196    1.9701196    1.9706438    1.9715719    1.9715719
-:EIG00981:       1.9719537    1.9722286    1.9722286    1.9723977    1.9723977
-:EIG00986:       1.9739397    1.9739833    1.9739833    1.9764782    1.9764782
-:EIG00991:       1.9777069    1.9777069    1.9778257    1.9790711    1.9790711
-:EIG00996:       1.9826586    1.9842961    1.9892519    1.9892519    1.9935661
- 
-:EIG01001:       1.9969409    1.9969409    1.9997559    1.9997559    2.0105757
-:EIG01006:       2.0113141    2.0113141    2.0116007    2.0196320    2.0232572
-:EIG01011:       2.0234699    2.0257854    2.0257854    2.0265077    2.0265077
-:EIG01016:       2.0286080    2.0286080    2.0293252    2.0293252    2.0298384
-:EIG01021:       2.0382951    2.0467578    2.0467578    2.0473003    2.0479714
-:EIG01026:       2.0481613    2.0482796    2.0482796    2.0490161    2.0490161
-:EIG01031:       2.0492712    2.0523093    2.0523093    2.0528924    2.0532410
-:EIG01036:       2.0532410    2.0568131    2.0568131    2.0616257    2.0619394
-:EIG01041:       2.0619394    2.0643840    2.0643840    2.0649634    2.0658789
-:EIG01046:       2.0658789    2.0670711    2.0677333    2.0677333    2.0689051
- 
-:EIG01051:       2.0764731    2.0764731    2.0767986    2.0771401    2.0773686
-:EIG01056:       2.0773686    2.0937055    2.0959873    2.0959873    2.0982989
-:EIG01061:       2.1026334    2.1026334    2.1087700    2.1096579    2.1096579
-:EIG01066:       2.1119085    2.1124093    2.1124686    2.1124686    2.1127300
-:EIG01071:       2.1142445    2.1142445    2.1162714    2.1162714    2.1172310
-:EIG01076:       2.1172310    2.1175909    2.1187679    2.1187679    2.1193075
-:EIG01081:       2.1224862    2.1238785    2.1238785    2.1259301    2.1259301
-:EIG01086:       2.1267994    2.1292964    2.1397426    2.1397426    2.1545293
-:EIG01091:       2.1545293    2.1550997    2.1560470    2.1560470    2.1561128
-:EIG01096:       2.1586247    2.1611981    2.1630783    2.1632258    2.1632258
- 
-:EIG01101:       2.1638471    2.1638471    2.1641179    2.1641179    2.1649464
-:EIG01106:       2.1649868    2.1649868    2.1652917    2.1660771    2.1664796
-:EIG01111:       2.1664796    2.1676044    2.1676044    2.1699006    2.1699006
-:EIG01116:       2.1722246    2.1734504    2.1734504    2.1736717    2.1745268
-:EIG01121:       2.1747695    2.1747695    2.1772652    2.1785639    2.1785639
-:EIG01126:       2.1840518    2.1861657    2.1868945    2.1868945    2.1874807
-:EIG01131:       2.1885502    2.1886334    2.1886334    2.1896817    2.1896817
-:EIG01136:       2.1903940    2.1903940    2.1907138    2.1907138    2.1935473
-:EIG01141:       2.1938002    2.1967801    2.1967801    2.2014311    2.2015267
-:EIG01146:       2.2038231    2.2038231    2.2045192    2.2045192    2.2048630
- 
-:EIG01151:       2.2093638    2.2098900    2.2098900    2.2104550    2.2104550
-:EIG01156:       2.2113245    2.2113245    2.2118200    2.2120993    2.2122416
-:EIG01161:       2.2122416    2.2132843    2.2139430    2.2139430    2.2144161
-:EIG01166:       2.2147658    2.2147658    2.2150291    2.2160444    2.2182865
-:EIG01171:       2.2184526    2.2184526    2.2194372    2.2194372    2.2207869
-:EIG01176:       2.2216497    2.2216497    2.2237485    2.2237485    2.2241804
-:EIG01181:       2.2241804    2.2245233    2.2245233    2.2245413    2.2246133
-:EIG01186:       2.2260073    2.2260073    2.2268979    2.2298920    2.2315287
-:EIG01191:       2.2446072    2.2446072    2.2452489    2.2454977    2.2454977
-:EIG01196:       2.2465308    2.2465308    2.2466246    2.2503816    2.2518779
- 
-:EIG01201:       2.2518779    2.2547974    2.2547974    2.2582050    2.2586406
-:EIG01206:       2.2586406    2.2601646    2.2609379    2.2633188    2.2633188
-:EIG01211:       2.2761561    2.2761561    2.2776153    2.2785251    2.2790911
-:EIG01216:       2.2790911    2.2969513    2.3081007    2.3081007    2.3092254
-:EIG01221:       2.3139961    2.3139961    2.3385173    2.3442188    2.3442188
-:EIG01226:       2.3459169    2.3459169    2.3483194    2.3488163    2.3498542
-:EIG01231:       2.3498542    2.3509592    2.3520792    2.3532320    2.3532320
-:EIG01236:       2.3556170    2.3575273    2.3575273    2.3585894    2.3585894
-:EIG01241:       2.3625503    2.3842630    2.3842630    2.3842686    2.3849243
-:EIG01246:       2.3849243    2.3890288    2.3967232    2.3967232    2.3969786
- 
-:EIG01251:       2.3974312    2.3974312    2.3988369    2.3998167    2.3998167
-:EIG01256:       2.4003762    2.4012566    2.4012566    2.4019405    2.4032340
-:EIG01261:       2.4034382    2.4034382    2.4049369    2.4049369    2.4072585
-:EIG01266:       2.4072585    2.4125567    2.4125567    2.4137251    2.4144821
-:EIG01271:       2.4144821    2.4148974    2.4148974    2.4152599    2.4154432
-:EIG01276:       2.4160511    2.4167569    2.4167569    2.4177122    2.4199598
-:EIG01281:       2.4199598    2.4205269    2.4205269    2.4205944    2.4223048
-:EIG01286:       2.4223048    2.4231622    2.4232695    2.4232695    2.4236809
-:EIG01291:       2.4236809    2.4247092    2.4266704    2.4301787    2.4301787
-:EIG01296:       2.4327801    2.4380475    2.4435912    2.4438122    2.4440154
- 
-:EIG01301:       2.4440154    2.4447581    2.4447581    2.4450500    2.4450500
-:EIG01306:       2.4464971    2.4464971    2.4471483    2.4510775    2.4510775
-:EIG01311:       2.4543191    2.4543191    2.4543359    2.4554745    2.4570165
-:EIG01316:       2.4570165    2.4617858    2.4632338    2.4632338    2.4638928
-:EIG01321:       2.4693183    2.4707123    2.4707123    2.4717733    2.4717733
-:EIG01326:       2.4722068    2.4722068    2.4723333    2.4756759    2.4769334
-:EIG01331:       2.4769334    2.4794169    2.4794169    2.4814709    2.4836887
-:EIG01336:       2.4857338    2.4857338    2.4870497    2.4893733    2.4923868
-:EIG01341:       2.4923868    2.4931928    2.4931928    2.4983955
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.456114   -0.400045  2.00000000
-:BAN00090:  90   -0.438796   -0.398074  2.00000000
-:BAN00091:  91   -0.434779   -0.392082  2.00000000
-:BAN00092:  92   -0.396893   -0.370507  2.00000000
-:BAN00093:  93   -0.384258   -0.308543  2.00000000
-:BAN00094:  94   -0.383974   -0.308543  2.00000000
-:BAN00095:  95   -0.377131   -0.308538  2.00000000
-:BAN00096:  96   -0.341358   -0.301015  2.00000000
-:BAN00097:  97   -0.306940   -0.269768  2.00000000
-:BAN00098:  98   -0.223153   -0.205896  1.89918181
-:BAN00099:  99   -0.206408   -0.194646  0.10081819
-:BAN00100: 100   -0.198821   -0.194646  0.00000000
-:BAN00101: 101   -0.157636   -0.101328  0.00000000
-:BAN00102: 102   -0.100571   -0.072750  0.00000000
-:BAN00103: 103   -0.099612   -0.059749  0.00000000
-:BAN00104: 104   -0.091893   -0.044143  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2063658699
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.829296
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6578 1.1473 0.0208 0.0030 0.3755 0.4872 0.2843 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6578 -1.1762    1.1473 -0.6444    0.0208 -0.8158    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.44133    -5.09406     4.65269       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.971042
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6462 1.2899 0.0304 0.0043 0.4603 0.4804 0.3492 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6462 -1.2813    1.2899 -0.7374    0.0304 -0.7458    0.0043 -0.8354
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53571    -0.50873    -2.54371     4.07941       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.969961
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2895 0.0300 0.0041 0.4592 0.4823 0.3478 0.0031 0.0107 0.0107 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2760    1.2895 -0.7295    0.0300 -0.7645    0.0041 -0.8575
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48405    -0.12321    -2.65427     4.13831       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981586
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6462 1.3005 0.0305 0.0042 0.4773 0.4793 0.3440 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6462 -1.2729    1.3005 -0.7247    0.0305 -0.7572    0.0042 -0.8519
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21074    -0.18792    -2.29956     4.51029       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980917
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3000 0.0306 0.0042 0.3446 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2717    1.3000 -0.7231    0.0306 -0.7578    0.0042 -0.8528
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46770    -2.13312    -2.33458       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992979
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6466 1.3112 0.0309 0.0043 0.3608 0.4672 0.4832 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6466 -1.2678    1.3112 -0.7146    0.0309 -0.7662    0.0043 -0.8554
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.82762    -1.51567    -2.31197       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987739
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6468 1.3057 0.0306 0.0043 0.3435 0.4811 0.4810 0.0086 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6468 -1.2768    1.3057 -0.7284    0.0306 -0.7632    0.0043 -0.8524
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61735    -2.31588    -2.30146       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982885
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6466 1.3008 0.0308 0.0043 0.3399 0.4790 0.4819 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6466 -1.2674    1.3008 -0.7199    0.0308 -0.7454    0.0043 -0.8430
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71749    -2.28786    -2.42961       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982651
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6458 1.3020 0.0307 0.0042 0.3445 0.4800 0.4775 0.0093 0.0052 0.0025 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6458 -1.2716    1.3020 -0.7223    0.0307 -0.7578    0.0042 -0.8533
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.50442    -2.31872    -2.18571       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.984104
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6463 1.3026 0.0306 0.0043 0.3423 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6463 -1.2712    1.3026 -0.7229    0.0306 -0.7554    0.0043 -0.8503
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62788    -2.31083    -2.31705       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.983816
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6465 1.3018 0.0307 0.0043 0.3406 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6465 -1.2652    1.3018 -0.7173    0.0307 -0.7442    0.0043 -0.8422
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.69581    -2.31811    -2.37771       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.985377
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6456 1.3048 0.0307 0.0042 0.4789 0.4793 0.3464 0.0031 0.0113 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6456 -1.2673    1.3048 -0.7168    0.0307 -0.7539    0.0042 -0.8493
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21688    -0.05006    -2.23279     4.44966       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.987876
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6444 1.3084 0.0307 0.0042 0.3521 0.9562 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6444 -1.2616    1.3084 -0.7083    0.0307 -0.7498    0.0042 -0.8462
-:VZZ013: EFG INSIDE SPHERE  13 =     4.223695      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -173.108089926
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    158.783796892      0.000000000      0.000000000    158.783796892
-
-:1S 001: 1S                 -19.806941458 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.266053172      2.939827679     21.061871492      0.000000000
-
-:1S 002: 1S                 -19.744951537 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.891519497    -35.610176212     -4.485144586      0.000000000
-
-:1S 003: 1S                 -19.738110671 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.044348747     -0.624854398     13.029374168      0.000000000
-
-:1S 004: 1S                 -19.726146360 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.789461474      0.000000000      0.000000000     -5.789461474
-
-:1S 005: 1S                 -19.723895555 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     14.053496455      0.000000000      0.000000000    -14.053496455
-
-:1S 006: 1S                 -19.710307378 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.809638933      0.000000000      0.000000000      1.809638933
-
-:1S 007: 1S                 -19.724733921 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.997879629      0.000000000      0.000000000      6.997879629
-
-:1S 008: 1S                 -19.719993031 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.840647782      0.000000000      0.000000000     -6.840647782
-
-:1S 009: 1S                 -19.721509881 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.488102644      0.000000000      0.000000000     -0.488102644
-
-:1S 010: 1S                 -19.722163329 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      3.744888406      0.000000000      0.000000000     -3.744888406
-
-:1S 011: 1S                 -19.717515631 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      4.682924247     -2.628294095     -3.875803098      0.000000000
-
-:1S 012: 1S                 -19.715593648 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.706937091 Ry
-:CINT Core integral, Spin Up atom    1      1.99975953
-:CINT Core integral, Spin Up atom    2      1.99975474
-:CINT Core integral, Spin Up atom    3      1.99975462
-:CINT Core integral, Spin Up atom    4      1.99975428
-:CINT Core integral, Spin Up atom    5      1.99975424
-:CINT Core integral, Spin Up atom    6      1.99975378
-:CINT Core integral, Spin Up atom    7      1.99975405
-:CINT Core integral, Spin Up atom    8      1.99975425
-:CINT Core integral, Spin Up atom    9      1.99975416
-:CINT Core integral, Spin Up atom   10      1.99975418
-:CINT Core integral, Spin Up atom   11      1.99975422
-:CINT Core integral, Spin Up atom   12      1.99975409
-:CINT Core integral, Spin Up atom   13      1.99975401
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.780539        0.000000      122.819883      127.600422
-:RTO002:   2        4.613053        0.000000      122.774654      127.387707
-:RTO003:   3        4.609644        0.000000      122.772612      127.382256
-:RTO004:   4        4.608686        0.000000      122.768499      127.377185
-:RTO005:   5        4.606050        0.000000      122.767992      127.374042
-:RTO006:   6        4.607714        0.000000      122.761665      127.369379
-:RTO007:   7        4.611317        0.000000      122.765134      127.376451
-:RTO008:   8        4.611995        0.000000      122.768044      127.380039
-:RTO009:   9        4.604309        0.000000      122.766956      127.371265
-:RTO010:  10        4.609111        0.000000      122.767093      127.376204
-:RTO011:  11        4.611708        0.000000      122.767734      127.379442
-:RTO012:  12        4.602771        0.000000      122.766401      127.369172
-:RTO013:  13        4.592832        0.000000      122.765958      127.358790
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.3911578
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8290552
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9707974
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9697157
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9813404
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806707
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9927320
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874928
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9826395
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9824054
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9838578
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9835709
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9851324
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9876292
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98798
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4074126
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8209371
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9695976
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9714757
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9812786
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9821432
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9934088
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9877766
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9824169
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9843658
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9840934
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9830191
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860552
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9876623
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0128668
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0080281
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0073644
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0077003
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0074722
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0075706
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0076383
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0077647
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0075206
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0076434
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0078953
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0075983
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0075664
-
-:DIS  :  CHARGE DISTANCE       ( 0.0128668 for atom    1 spin 1)      0.0079761
-:BIG check (qbig,qrms,qtot)    0.429D-02   0.571D-02   0.798D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           8        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70087 DISTAN  1.146E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33793 DISTAN  8.205E-02 % 
- Step History
- 1  3.5000E-02  9.5799E-01  1.0000E+00  2.5000E+00
- 2  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 3  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 4  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 5  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 6  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 7  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 8  2.0000E-01  1.0000E+00  3.4223E-01  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   4.322387E+00   0.000000E+00   9.545653E-01   4.372490E+00   8.687848E+00   0.000000E+00
-   2   1.169277E+00   0.000000E+00   9.593510E-01   1.911663E+00   2.970454E+00   0.000000E+00
-   3   2.098767E-01   0.000000E+00   9.705231E-01   1.542096E+00   1.872972E+00   0.000000E+00
-   4   4.595336E-02   0.000000E+00   6.939147E-01   1.542523E-01   1.960900E-01   0.000000E+00
-   5   4.102206E-03   0.000000E+00   6.725726E-01   1.392522E-02   1.868919E-02   0.000000E+00
-   6   9.610754E-04   0.000000E+00   6.993943E-01   5.304983E-03   6.241807E-03   0.000000E+00
-   7   1.931953E-05   0.000000E+00   6.552824E-01   2.561698E-04   2.682096E-04   0.000000E+00
-   8  -4.769399E-16   0.000000E+00   1.469731E-01   1.265086E-05   1.308966E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.125D+01  0.101D+01
-:INFO :   Ratio Explained   8.245E-04
-Expected diagonalization  3.0747E-05  2.5000E-04
-:INFO :  Singular value   8.692E+00 Weight   1.000E+00 Projections   2.336E+00 -2.783E-03
-:INFO :  Singular value   2.970E+00 Weight   1.000E+00 Projections  -8.259E-01 -1.063E-03
-:INFO :  Singular value   1.873E+00 Weight   1.000E+00 Projections  -1.469E+00  3.581E-02
-:INFO :  Singular value   1.960E-01 Weight   1.000E+00 Projections   1.839E-02 -1.049E-01
-:INFO :  Singular value   1.870E-02 Weight   9.998E-01 Projections  -2.404E-01 -4.441E-01
-:INFO :  Singular value   6.239E-03 Weight   9.984E-01 Projections   3.817E-01 -1.481E-02
-:INFO :  Singular value   2.688E-04 Weight   5.361E-01 Projections  -1.423E-01  2.885E+00
-:INFO :  Singular value   1.306E-05 Weight   2.721E-03 Projections  -1.011E-01  6.930E-03
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    46.61  1.647E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    26.96  2.175E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.84
-:INFO :  Bounds         0.327D+00  0.200D+00  0.342D+00  0.200D+00
-:DIRM :  MEMORY 8/8 RESCALE   5.98 RED 0.481 PRED 0.342 NEXT 0.439 COND 1.08E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       2.61
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.096E-02 |PRATT|= 3.221E-02 ANGLE=  45.9 DEGREES
-:DIRQ :  |MSR1|= 3.022E-02 |PRATT|= 1.103E-01 ANGLE=  17.4 DEGREES
-:DIR  :  |MSR1|= 3.214E-02 |PRATT|= 1.149E-01 ANGLE=  21.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4181733
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8220320
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9700592
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9706464
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9812059
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9815326
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9926351
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9876114
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9822037
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9835596
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9840005
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9830376
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9855428
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9872634
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22732100
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         33.286          0.000          0.000        -33.286 partial forces
-:FOR002:   2.ATOM         50.151        -50.070          2.854          0.000 partial forces
-:FOR003:   3.ATOM         11.083          2.819         10.718          0.000 partial forces
-:FOR004:   4.ATOM          6.356         -5.562         -3.077          0.000 partial forces
-:FOR005:   5.ATOM          4.592          0.000          0.000          4.592 partial forces
-:FOR006:   6.ATOM         36.261          0.000          0.000         36.261 partial forces
-:FOR007:   7.ATOM          3.703          0.000          0.000         -3.703 partial forces
-:FOR008:   8.ATOM         11.509          0.000          0.000        -11.509 partial forces
-:FOR009:   9.ATOM          5.746          0.000          0.000          5.746 partial forces
-:FOR010:  10.ATOM          1.148          0.000          0.000          1.148 partial forces
-:FOR011:  11.ATOM          1.577          0.000          0.000          1.577 partial forces
-:FOR012:  12.ATOM          2.776          1.106          2.546          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -16.643         28.827          0.000 partial forces
-:FCA002:   2.ATOM                       -50.070          2.854          0.000 partial forces
-:FCA003:   3.ATOM                         2.819         10.718          0.000 partial forces
-:FCA004:   4.ATOM                        -5.562         -3.077          0.000 partial forces
-:FCA005:   5.ATOM                         2.296          3.977          0.000 partial forces
-:FCA006:   6.ATOM                        18.131         31.403          0.000 partial forces
-:FCA007:   7.ATOM                        -3.703          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -5.754         -9.967          0.000 partial forces
-:FCA009:   9.ATOM                         5.746          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.574          0.994          0.000 partial forces
-:FCA011:  11.ATOM                         1.577          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.106          2.546          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -19.217839357    19.217839357     0.000000000 partial forces
-:FGL002:   2.ATOM               -57.815630123   -26.054008236     0.000000000 partial forces
-:FGL003:   3.ATOM                 3.254867103    12.345695500     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.421972285    -6.288027824     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.651120385     5.302240770     0.000000000 partial forces
-:FGL006:   6.ATOM                20.935441791    41.870883582     0.000000000 partial forces
-:FGL007:   7.ATOM                -4.276121991    -2.138060996     0.000000000 partial forces
-:FGL008:   8.ATOM                -6.644509453   -13.289018906     0.000000000 partial forces
-:FGL009:   9.ATOM                 6.634843194     3.317421597     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.662878891     1.325757781     0.000000000 partial forces
-:FGL011:  11.ATOM                 1.820438378     0.910219189     0.000000000 partial forces
-:FGL012:  12.ATOM                 1.277674170     3.185261734     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE010: 10. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11478E+01
-:EFG001:                        EFG         =     4.52862   *10**21  V / m**2
-                               V20  TOT/SRF=     3.92190     0.18010
-                               V22  TOT/SRF=     1.28898    -0.99732
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.97533    0.00000    0.00000       -0.97533    0.00000    0.00000
-              0.00000   -3.55329    0.00000        0.00000   -3.55329    0.00000
-              0.00000    0.00000    4.52862        0.00000    0.00000    4.52862
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.56926
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11745E+01
-:EFG002:                        EFG         =     2.18831   *10**21  V / m**2
-                               V20  TOT/SRF=     1.89514    -1.05149
-                               V22  TOT/SRF=     0.36192    -0.09804
-                               V22M TOT/SRF=    -0.51964    -0.04249
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.73224   -0.51964    0.00000       -0.46091    0.00000    0.00000
-             -0.51964   -1.45607    0.00000        0.00000   -1.72741    0.00000
-              0.00000    0.00000    2.18831        0.00000    0.00000    2.18831
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5222  0.0000
-                                     -0.5222  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.6
-
-:ETA002:                         ASYMM. ETA =     0.57876
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11718E+01
-:EFG003:                        EFG         =     2.26823   *10**21  V / m**2
-                               V20  TOT/SRF=     1.96434    -1.00493
-                               V22  TOT/SRF=     0.52943    -0.00549
-                               V22M TOT/SRF=    -0.08955     0.02132
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.60468   -0.08955    0.00000       -0.59716    0.00000    0.00000
-             -0.08955   -1.66354    0.00000        0.00000   -1.67106    0.00000
-              0.00000    0.00000    2.26823        0.00000    0.00000    2.26823
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47345
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11660E+01
-:EFG004:                        EFG         =     2.65362   *10**21  V / m**2
-                               V20  TOT/SRF=     2.29810    -0.99680
-                               V22  TOT/SRF=     0.03039    -0.01055
-                               V22M TOT/SRF=    -0.17435     0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.29642   -0.17435    0.00000       -1.14983    0.00000    0.00000
-             -0.17435   -1.35720    0.00000        0.00000   -1.50379    0.00000
-              0.00000    0.00000    2.65362        0.00000    0.00000    2.65362
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8408  0.0000
-                                     -0.8408  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13339
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11649E+01
-:EFG005:                        EFG         =     2.58487   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.19386     0.50176
-                               V22  TOT/SRF=     1.89559    -0.86165
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.58487    0.00000    0.00000        2.58487    0.00000    0.00000
-              0.00000   -1.20632    0.00000        0.00000   -1.20632    0.00000
-              0.00000    0.00000   -1.37855        0.00000    0.00000   -1.37855
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06663
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11589E+01
-:EFG006:                        EFG         =     1.89640   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.14694     0.53753
-                               V22  TOT/SRF=     1.23421    -0.94887
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.89640    0.00000    0.00000        1.89640    0.00000    0.00000
-              0.00000   -0.57202    0.00000        0.00000   -0.57202    0.00000
-              0.00000    0.00000   -1.32438        0.00000    0.00000   -1.32438
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.39673
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11693E+01
-:EFG007:                        EFG         =     2.73241   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.19667     0.48663
-                               V22  TOT/SRF=     2.04152    -0.88526
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.73241    0.00000    0.00000        2.73241    0.00000    0.00000
-              0.00000   -1.35062    0.00000        0.00000   -1.35062    0.00000
-              0.00000    0.00000   -1.38179        0.00000    0.00000   -1.38179
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01141
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11602E+01
-:EFG008:                        EFG         =     2.87042   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.28551     0.50371
-                               V22  TOT/SRF=     2.12823    -0.84649
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.87042    0.00000    0.00000        2.87042    0.00000    0.00000
-              0.00000   -1.38603    0.00000        0.00000   -1.38603    0.00000
-              0.00000    0.00000   -1.48438        0.00000    0.00000   -1.48438
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03426
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11646E+01
-:EFG009:                        EFG         =     2.61034   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.07484     0.50159
-                               V22  TOT/SRF=     1.98977    -0.86308
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.61034    0.00000    0.00000        2.61034    0.00000    0.00000
-              0.00000   -1.36921    0.00000        0.00000   -1.36921    0.00000
-              0.00000    0.00000   -1.24112        0.00000    0.00000   -1.24112
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04907
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11645E+01
-:EFG010:                        EFG         =     2.76530   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.19953     0.49609
-                               V22  TOT/SRF=     2.07275    -0.85679
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.76530    0.00000    0.00000        2.76530    0.00000    0.00000
-              0.00000   -1.38020    0.00000        0.00000   -1.38020    0.00000
-              0.00000    0.00000   -1.38509        0.00000    0.00000   -1.38509
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00177
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11576E+01
-:EFG011:                        EFG         =     2.84785   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.26264     0.48601
-                               V22  TOT/SRF=     2.11887    -0.85532
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.84785    0.00000    0.00000        2.84785    0.00000    0.00000
-              0.00000   -1.38988    0.00000        0.00000   -1.38988    0.00000
-              0.00000    0.00000   -1.45797        0.00000    0.00000   -1.45797
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02391
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11587E+01
-:EFG012:                        EFG         =     2.56022   *10**21  V / m**2
-                               V20  TOT/SRF=     2.21721    -1.00588
-                               V22  TOT/SRF=     0.02007     0.00973
-                               V22M TOT/SRF=    -0.04163     0.00444
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.26004   -0.04163    0.00000       -1.23389    0.00000    0.00000
-             -0.04163   -1.30018    0.00000        0.00000   -1.32633    0.00000
-              0.00000    0.00000    2.56022        0.00000    0.00000    2.56022
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.6280  0.0000
-                                     -0.6280  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        32.1
-
-:ETA012:                         ASYMM. ETA =     0.03610
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11505E+01
-:EFG013:                        EFG         =     2.36497   *10**21  V / m**2
-                               V20  TOT/SRF=     2.04813    -1.02023
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.18249    0.00000    0.00000       -1.18249    0.00000    0.00000
-              0.00000   -1.18249    0.00000        0.00000   -1.18249    0.00000
-              0.00000    0.00000    2.36497        0.00000    0.00000    2.36497
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    186.463185538      0.000000000      0.000000000   -186.463185538
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     54.632404306    -52.902393107    -13.639516259      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     37.400419355     34.063120695     15.443289040      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.915216289     -4.457406897    -17.351844237      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      8.623989055      0.000000000      0.000000000      8.623989055
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.590046780      0.000000000      0.000000000     47.590046780
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      6.123152694      0.000000000      0.000000000     -6.123152694
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     16.921299314      0.000000000      0.000000000    -16.921299314
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     12.006994889      0.000000000      0.000000000     12.006994889
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.223974417      0.000000000      0.000000000      1.223974417
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      5.882882849      0.000000000      0.000000000      5.882882849
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.892266140      4.597347161      7.611622442      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8569355E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8569355E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7709994E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7709994E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7716119E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7716119E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7674441E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7674441E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7704942E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7704942E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7952145E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.7952145E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7700265E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7700265E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7695672E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7695672E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7722571E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7722571E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7697028E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7697028E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7696586E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7696586E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7766121E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7766121E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7786943E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7786943E-03
-:DEN  : DENSITY INTEGRAL  =         -1607.70408438   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69355   0.12976
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83261  -2.69355  -1.13906 v5,v5c,v5x  -0.01425   0.12976  -0.14400
-:VZERY:v0,v0c,v0x  -0.17399   0.00000  -0.17399 v5,v5c,v5x  -0.17399   0.00000  -0.17399
-:VZERX:v0,v0c,v0x  -0.27121  -0.08318  -0.18804 v5,v5c,v5x  -0.12187   0.04162  -0.16348
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1760
-             APW+lo
-:E1_0001: E( 1)=   -0.6440
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2810
-             APW+lo
-:E1_0002: E( 1)=   -0.7370
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7300
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2730
-             APW+lo
-:E1_0004: E( 1)=   -0.7250
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2720
-             APW+lo
-:E1_0005: E( 1)=   -0.7230
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2680
-             APW+lo
-:E1_0006: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2770
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2670
-             APW+lo
-:E1_0008: E( 1)=   -0.7200
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2720
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7230
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2650
-             APW+lo
-:E1_0011: E( 1)=   -0.7170
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2670
-             APW+lo
-:E1_0012: E( 1)=   -0.7170
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4064
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2620
-             APW+lo
-:E1_0013: E( 1)=   -0.7080
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6653202   -1.6019751   -1.6019751   -1.5975922   -1.5975922
-:EIG00006:      -1.5968804   -1.5635664   -1.4634016   -1.4626606   -1.4626606
-:EIG00011:      -1.4560767   -1.4560767   -1.4324992   -1.3956550   -1.3956550
-:EIG00016:      -1.3944044   -1.3877007   -1.3877007   -1.3290836   -1.2352149
-:EIG00021:      -1.2339482   -1.2339482   -1.2300487   -1.2300487   -1.1877185
-:EIG00026:      -1.1583214   -1.1580665   -1.1580665   -1.1380450   -1.1380450
-:EIG00031:      -1.0999449   -1.0590860   -1.0578956   -1.0578956   -1.0372628
-:EIG00036:      -1.0372628   -0.9597947   -0.8814690   -0.8814690   -0.8812681
-:EIG00041:      -0.8749548   -0.8749548   -0.8685481   -0.8667144   -0.8642036
-:EIG00046:      -0.8642036   -0.8292634   -0.8292634   -0.7749816   -0.7633566
- 
-:EIG00051:      -0.7596266   -0.7576643   -0.7576643   -0.7304526   -0.7304526
-:EIG00056:      -0.7141370   -0.6851377   -0.6851377   -0.6815974   -0.6815444
-:EIG00061:      -0.6815444   -0.6704697   -0.6697149   -0.6697149   -0.6666064
-:EIG00066:      -0.6666064   -0.6664961   -0.6661326   -0.6635912   -0.6635912
-:EIG00071:      -0.6471772   -0.5850589   -0.5850589   -0.5435953   -0.5371411
-:EIG00076:      -0.5371411   -0.5334916   -0.5264559   -0.5254578   -0.5254578
-:EIG00081:      -0.5225037   -0.5225037   -0.5104804   -0.4988855   -0.4574633
-:EIG00086:      -0.4574633   -0.4574263   -0.4556587   -0.4556587   -0.4346331
-:EIG00091:      -0.4346331   -0.3964252   -0.3085603   -0.3085603   -0.3080128
-:EIG00096:      -0.3065812   -0.3065812   -0.2217404   -0.1920433   -0.1920433
- 
-:EIG00101:      -0.1008887   -0.0996253   -0.0996253   -0.0915146   -0.0915146
-:EIG00106:      -0.0382730    0.0411709    0.0411709    0.0457001    0.0486734
-:EIG00111:       0.0517558    0.0517558    0.1020055    0.1082805    0.1129623
-:EIG00116:       0.1405482    0.1407369    0.1407369    0.1438837    0.1438837
-:EIG00121:       0.1537408    0.1713424    0.1781923    0.1781923    0.1847720
-:EIG00126:       0.1847720    0.1908315    0.1977165    0.1986799    0.1986799
-:EIG00131:       0.2003032    0.2003032    0.2018926    0.2067650    0.2095341
-:EIG00136:       0.2095341    0.2107368    0.2120463    0.2120463    0.2155472
-:EIG00141:       0.2836119    0.2854184    0.2867635    0.2867635    0.2877602
-:EIG00146:       0.2877602    0.3075447    0.3096038    0.3096038    0.3120667
- 
-:EIG00151:       0.3120667    0.3140788    0.3249345    0.3303917    0.3310480
-:EIG00156:       0.3310480    0.3329527    0.3329527    0.3374479    0.3381797
-:EIG00161:       0.3381797    0.3396553    0.3446616    0.3457842    0.3457842
-:EIG00166:       0.3659534    0.3884632    0.3892955    0.3895197    0.3895197
-:EIG00171:       0.3899486    0.3899486    0.3929285    0.4027531    0.4027531
-:EIG00176:       0.4039808    0.4039808    0.4043792    0.4050602    0.4050602
-:EIG00181:       0.4055686    0.4079001    0.4088993    0.4088993    0.4243032
-:EIG00186:       0.4260163    0.4260163    0.4278598    0.4278598    0.4281798
-:EIG00191:       0.4352906    0.4352906    0.4358603    0.4358603    0.4359758
-:EIG00196:       0.4403480    0.4417687    0.4495889    0.4495889    0.4609417
- 
-:EIG00201:       0.4609417    0.4644410    0.4647115    0.4647115    0.4750865
-:EIG00206:       0.4750865    0.4764523    0.4766334    0.4766334    0.4769390
-:EIG00211:       0.4822758    0.4837356    0.4837356    0.4867167    0.4867167
-:EIG00216:       0.4874381    0.4875418    0.4875418    0.4884665    0.4884665
-:EIG00221:       0.4886585    0.4891467    0.4988189    0.5000222    0.5000222
-:EIG00226:       0.5022160    0.5022746    0.5022746    0.5030186    0.5030186
-:EIG00231:       0.5044098    0.5045538    0.5045538    0.5083767    0.5588260
-:EIG00236:       0.5720234    0.5732238    0.5732238    0.5738237    0.5747940
-:EIG00241:       0.5747940    0.5930759    0.5976336    0.5983920    0.5983920
-:EIG00246:       0.5999892    0.5999892    0.6011370    0.6011370    0.6020201
- 
-:EIG00251:       0.6040639    0.6040639    0.6048460    0.6060668    0.6071787
-:EIG00256:       0.6198914    0.6198914    0.6204442    0.6204442    0.6209286
-:EIG00261:       0.6214964    0.6249274    0.6259675    0.6259675    0.6301620
-:EIG00266:       0.6303603    0.6303603    0.6316694    0.6351341    0.6351341
-:EIG00271:       0.6471634    0.6472592    0.6472592    0.6519016    0.6534467
-:EIG00276:       0.6534467    0.6535657    0.6535657    0.6661719    0.6753533
-:EIG00281:       0.6753533    0.6765883    0.6767849    0.6767849    0.6776703
-:EIG00286:       0.6809750    0.6865000    0.6865000    0.6876936    0.6876936
-:EIG00291:       0.6883612    0.6885919    0.6885919    0.6911760    0.6922688
-:EIG00296:       0.6922688    0.6953307    0.6988772    0.6995166    0.7001854
- 
-:EIG00301:       0.7005734    0.7005734    0.7017515    0.7017515    0.7062118
-:EIG00306:       0.7143954    0.7143954    0.7148965    0.7156272    0.7165204
-:EIG00311:       0.7165204    0.7186752    0.7186752    0.7188814    0.7188814
-:EIG00316:       0.7189662    0.7201350    0.7201350    0.7260187    0.7674882
-:EIG00321:       0.7681906    0.7681906    0.7690988    0.7710157    0.7710157
-:EIG00326:       0.7751736    0.7760748    0.7771278    0.7771278    0.7781926
-:EIG00331:       0.7781926    0.7791952    0.7885380    0.7891498    0.7900094
-:EIG00336:       0.7900094    0.7916514    0.7916514    0.7921682    0.7922450
-:EIG00341:       0.7922450    0.7939189    0.7939189    0.7949738    0.8013079
-:EIG00346:       0.8080981    0.8080981    0.8091776    0.8100759    0.8100759
- 
-:EIG00351:       0.8109269    0.8109269    0.8112069    0.8112069    0.8112714
-:EIG00356:       0.8117703    0.8165708    0.8165708    0.8371032    0.8570645
-:EIG00361:       0.8577982    0.8577982    0.8618538    0.8641412    0.8641412
-:EIG00366:       0.8656660    0.8656660    0.8661036    0.8661036    0.8671457
-:EIG00371:       0.8686474    0.8686474    0.8689523    0.8716520    0.8763916
-:EIG00376:       0.8763916    0.8787923    0.8787923    0.8792379    0.8799585
-:EIG00381:       0.8800355    0.8812995    0.8812995    0.8816901    0.8826231
-:EIG00386:       0.8840990    0.8840990    0.9036453    0.9036453    0.9038600
-:EIG00391:       0.9038600    0.9046442    0.9048809    0.9048809    0.9057196
-:EIG00396:       0.9065790    0.9065790    0.9069049    0.9084883    0.9095077
- 
-:EIG00401:       0.9095077    0.9095748    0.9125237    0.9125237    0.9135841
-:EIG00406:       0.9212644    0.9212644    0.9226332    0.9281132    0.9282479
-:EIG00411:       0.9282479    0.9297820    0.9297820    0.9514833    0.9577599
-:EIG00416:       0.9577599    0.9585984    0.9590551    0.9592781    0.9592781
-:EIG00421:       0.9606704    0.9606704    0.9631640    0.9700132    0.9700132
-:EIG00426:       0.9831488    0.9834851    0.9834851    0.9845627    0.9870013
-:EIG00431:       0.9870013    0.9952838    0.9971891    0.9976696    0.9980896
-:EIG00436:       0.9980896    0.9993298    0.9993298    1.0000015    1.0014908
-:EIG00441:       1.0014908    1.0042943    1.0042943    1.0059476    1.0139210
-:EIG00446:       1.0139210    1.0148240    1.0150972    1.0150972    1.0182292
- 
-:EIG00451:       1.0235237    1.0235237    1.0262808    1.0285768    1.0338525
-:EIG00456:       1.0338525    1.0354787    1.0354787    1.0368254    1.0368254
-:EIG00461:       1.0382735    1.0389733    1.0398514    1.0430455    1.0430455
-:EIG00466:       1.0472013    1.0472013    1.0503587    1.0590783    1.0614892
-:EIG00471:       1.0616527    1.0616527    1.0636226    1.0636226    1.0652267
-:EIG00476:       1.0652267    1.0655567    1.0728840    1.0728840    1.0820258
-:EIG00481:       1.0989115    1.1302108    1.1304431    1.1304431    1.1341315
-:EIG00486:       1.1341315    1.1499704    1.1523028    1.1523028    1.1560849
-:EIG00491:       1.1567778    1.1567778    1.1580375    1.1588279    1.1588279
-:EIG00496:       1.1590367    1.1590367    1.1674020    1.1753974    1.1840032
- 
-:EIG00501:       1.1861133    1.1861133    1.1868207    1.1868207    1.1876638
-:EIG00506:       1.1904433    1.1927406    1.2010169    1.2010169    1.2028470
-:EIG00511:       1.2045773    1.2045773    1.2068813    1.2068813    1.2083584
-:EIG00516:       1.2083584    1.2099365    1.2107279    1.2139486    1.2140215
-:EIG00521:       1.2140215    1.2143298    1.2147417    1.2147417    1.2154154
-:EIG00526:       1.2154154    1.2162830    1.2162830    1.2199703    1.2229176
-:EIG00531:       1.2229176    1.2235920    1.2236393    1.2302806    1.2302806
-:EIG00536:       1.2305808    1.2308967    1.2308967    1.2331446    1.2401569
-:EIG00541:       1.2401569    1.2407532    1.2412093    1.2412093    1.2412139
-:EIG00546:       1.2416266    1.2420693    1.2420693    1.2423811    1.2425757
- 
-:EIG00551:       1.2425757    1.2431044    1.2445988    1.2445988    1.2516814
-:EIG00556:       1.2516814    1.2556757    1.2605994    1.2731036    1.2731036
-:EIG00561:       1.2743636    1.2766136    1.2766136    1.2801838    1.2816128
-:EIG00566:       1.2816128    1.2841441    1.2841976    1.2847992    1.2847992
-:EIG00571:       1.2971266    1.2978556    1.2978556    1.2978663    1.3009824
-:EIG00576:       1.3009824    1.3023258    1.3023258    1.3052965    1.3150848
-:EIG00581:       1.3158387    1.3158387    1.3167454    1.3201543    1.3201543
-:EIG00586:       1.3251178    1.3251178    1.3261357    1.3261357    1.3268115
-:EIG00591:       1.3292201    1.3292201    1.3298578    1.3329327    1.3353137
-:EIG00596:       1.3360885    1.3360885    1.3479817    1.3480977    1.3480977
- 
-:EIG00601:       1.3488574    1.3488574    1.3489687    1.3502221    1.3502221
-:EIG00606:       1.3508277    1.3508277    1.3515869    1.3527590    1.3527590
-:EIG00611:       1.3597844    1.3597844    1.3606937    1.3622750    1.3642597
-:EIG00616:       1.3642597    1.3650472    1.3653354    1.3722119    1.3722119
-:EIG00621:       1.3723204    1.3730224    1.3730224    1.3762244    1.3762244
-:EIG00626:       1.3766733    1.3780868    1.3788724    1.3788724    1.3791638
-:EIG00631:       1.3792864    1.3792864    1.3806114    1.3832130    1.3832362
-:EIG00636:       1.3832362    1.3837780    1.3837780    1.3845065    1.3854394
-:EIG00641:       1.3854394    1.3869574    1.3874129    1.3874129    1.3917022
-:EIG00646:       1.3982712    1.3982712    1.4003985    1.4160811    1.4164636
- 
-:EIG00651:       1.4164636    1.4190981    1.4198319    1.4264415    1.4264415
-:EIG00656:       1.4292301    1.4292301    1.4321257    1.4321257    1.4336674
-:EIG00661:       1.4371627    1.4373740    1.4373740    1.4382674    1.4382674
-:EIG00666:       1.4383021    1.4406004    1.4428862    1.4464730    1.4464730
-:EIG00671:       1.4491230    1.4512926    1.4512926    1.4538827    1.4538827
-:EIG00676:       1.4558329    1.4558329    1.4558591    1.4623772    1.4623772
-:EIG00681:       1.4651472    1.4659621    1.4708257    1.4708257    1.4734842
-:EIG00686:       1.4746703    1.4751712    1.4751712    1.4756982    1.4756982
-:EIG00691:       1.4770808    1.4806048    1.4806048    1.4821603    1.4912565
-:EIG00696:       1.4913885    1.4913885    1.4944703    1.4944703    1.4986561
- 
-:EIG00701:       1.4986561    1.4990606    1.4997774    1.5035607    1.5035607
-:EIG00706:       1.5050305    1.5050305    1.5053979    1.5062723    1.5072052
-:EIG00711:       1.5072052    1.5075463    1.5075463    1.5083832    1.5084189
-:EIG00716:       1.5084189    1.5095935    1.5260135    1.5260135    1.5274601
-:EIG00721:       1.5275251    1.5277612    1.5277612    1.5292108    1.5292108
-:EIG00726:       1.5310220    1.5428064    1.5428064    1.5432778    1.5485786
-:EIG00731:       1.5561097    1.5561097    1.5571112    1.5580199    1.5580199
-:EIG00736:       1.5593901    1.5609967    1.5688798    1.5688798    1.5727697
-:EIG00741:       1.5727697    1.5763713    1.5767275    1.5767275    1.5784110
-:EIG00746:       1.5784110    1.5785934    1.5785934    1.5796383    1.5803012
- 
-:EIG00751:       1.5830737    1.5842613    1.5858518    1.5858518    1.5860978
-:EIG00756:       1.5876643    1.5876643    1.5889900    1.5982286    1.6019531
-:EIG00761:       1.6019531    1.6046863    1.6049700    1.6049700    1.6051365
-:EIG00766:       1.6060782    1.6062596    1.6062596    1.6095162    1.6095162
-:EIG00771:       1.6096669    1.6096669    1.6117164    1.6180622    1.6198759
-:EIG00776:       1.6198759    1.6301894    1.6348793    1.6348793    1.6406994
-:EIG00781:       1.6415421    1.6415421    1.6422263    1.6424921    1.6424921
-:EIG00786:       1.6488811    1.6492866    1.6492866    1.6503129    1.6508196
-:EIG00791:       1.6508196    1.6513167    1.6522069    1.6522069    1.6526280
-:EIG00796:       1.6540847    1.6540847    1.6546658    1.6546658    1.6560368
- 
-:EIG00801:       1.6608486    1.6612712    1.6612712    1.6639574    1.6639574
-:EIG00806:       1.6646600    1.6649295    1.6649295    1.6654253    1.6654253
-:EIG00811:       1.6656743    1.6660249    1.6663932    1.6663932    1.6685509
-:EIG00816:       1.6714714    1.6757986    1.6757986    1.6801635    1.6928053
-:EIG00821:       1.6980457    1.6985786    1.6985786    1.7003728    1.7003728
-:EIG00826:       1.7015898    1.7015898    1.7024496    1.7024496    1.7036376
-:EIG00831:       1.7069823    1.7260709    1.7266873    1.7266873    1.7275886
-:EIG00836:       1.7275886    1.7306619    1.7405581    1.7563964    1.7563964
-:EIG00841:       1.7565393    1.7573814    1.7573814    1.7592199    1.7593496
-:EIG00846:       1.7593496    1.7609029    1.7609029    1.7615711    1.7615711
- 
-:EIG00851:       1.7621671    1.7646374    1.7708608    1.7708608    1.7745009
-:EIG00856:       1.7745009    1.7746871    1.7755295    1.7773205    1.7773205
-:EIG00861:       1.7832853    1.7874532    1.7880501    1.7881179    1.7881179
-:EIG00866:       1.7886918    1.7886918    1.7904341    1.7907123    1.7907123
-:EIG00871:       1.7908789    1.7908789    1.7911359    1.7924246    1.7924246
-:EIG00876:       1.7953247    1.7953247    1.7965956    1.7965956    1.7973246
-:EIG00881:       1.7990874    1.8012461    1.8024533    1.8024533    1.8081833
-:EIG00886:       1.8139973    1.8302010    1.8302010    1.8303697    1.8306667
-:EIG00891:       1.8306667    1.8341370    1.8400799    1.8400799    1.8408988
-:EIG00896:       1.8410652    1.8410652    1.8443342    1.8443342    1.8449616
- 
-:EIG00901:       1.8488527    1.8526952    1.8526952    1.8599256    1.8627099
-:EIG00906:       1.8627099    1.8685671    1.8685671    1.8715298    1.8715638
-:EIG00911:       1.8726183    1.8726183    1.8726927    1.8726927    1.8826256
-:EIG00916:       1.8890375    1.8890375    1.8918180    1.8919877    1.8919877
-:EIG00921:       1.8937892    1.8961965    1.8961965    1.9031795    1.9031795
-:EIG00926:       1.9031990    1.9031990    1.9052756    1.9055296    1.9057175
-:EIG00931:       1.9057175    1.9059448    1.9087525    1.9113568    1.9123899
-:EIG00936:       1.9123899    1.9223690    1.9223690    1.9248619    1.9259071
-:EIG00941:       1.9268121    1.9268121    1.9274168    1.9274168    1.9289888
-:EIG00946:       1.9289888    1.9294340    1.9329902    1.9388977    1.9388977
- 
-:EIG00951:       1.9391237    1.9407224    1.9407224    1.9467220    1.9467220
-:EIG00956:       1.9472324    1.9487319    1.9487319    1.9499251    1.9505166
-:EIG00961:       1.9542902    1.9542902    1.9551196    1.9551196    1.9551447
-:EIG00966:       1.9587217    1.9588136    1.9588136    1.9590505    1.9597246
-:EIG00971:       1.9600858    1.9600858    1.9622952    1.9653347    1.9688116
-:EIG00976:       1.9688142    1.9688142    1.9691316    1.9691316    1.9693513
-:EIG00981:       1.9693513    1.9694104    1.9710331    1.9711417    1.9711417
-:EIG00986:       1.9713531    1.9724490    1.9724490    1.9756093    1.9756093
-:EIG00991:       1.9757062    1.9757062    1.9772359    1.9781777    1.9781777
-:EIG00996:       1.9822227    1.9837332    1.9886077    1.9886077    1.9928549
- 
-:EIG01001:       1.9965362    1.9965362    1.9990097    1.9990097    2.0103069
-:EIG01006:       2.0105039    2.0105039    2.0111065    2.0191825    2.0225401
-:EIG01011:       2.0235914    2.0242039    2.0242039    2.0249452    2.0249452
-:EIG01016:       2.0269776    2.0269776    2.0274373    2.0277344    2.0277344
-:EIG01021:       2.0368235    2.0459558    2.0459558    2.0469125    2.0476013
-:EIG01026:       2.0482974    2.0482985    2.0482985    2.0484924    2.0484924
-:EIG01031:       2.0487174    2.0518008    2.0518008    2.0525277    2.0530989
-:EIG01036:       2.0530989    2.0560049    2.0560049    2.0602361    2.0602361
-:EIG01041:       2.0608540    2.0630436    2.0630436    2.0634368    2.0649560
-:EIG01046:       2.0649560    2.0657285    2.0667603    2.0667603    2.0673912
- 
-:EIG01051:       2.0745790    2.0745790    2.0750482    2.0759781    2.0759825
-:EIG01056:       2.0759825    2.0934330    2.0948883    2.0948883    2.0980185
-:EIG01061:       2.1010855    2.1010855    2.1080259    2.1092317    2.1092317
-:EIG01066:       2.1113386    2.1113386    2.1114105    2.1116856    2.1118528
-:EIG01071:       2.1133002    2.1133002    2.1161168    2.1161168    2.1169947
-:EIG01076:       2.1169947    2.1173177    2.1186095    2.1186095    2.1186761
-:EIG01081:       2.1222534    2.1231415    2.1231415    2.1245955    2.1246931
-:EIG01086:       2.1246931    2.1287358    2.1398419    2.1398419    2.1526152
-:EIG01091:       2.1526152    2.1540637    2.1543283    2.1543283    2.1549094
-:EIG01096:       2.1574336    2.1579233    2.1611158    2.1611158    2.1626075
- 
-:EIG01101:       2.1631069    2.1631069    2.1635308    2.1635791    2.1635791
-:EIG01106:       2.1639981    2.1639981    2.1644315    2.1644315    2.1646408
-:EIG01111:       2.1653634    2.1670769    2.1670769    2.1678319    2.1678319
-:EIG01116:       2.1716229    2.1721426    2.1721426    2.1723834    2.1724858
-:EIG01121:       2.1738314    2.1738314    2.1768050    2.1777101    2.1777101
-:EIG01126:       2.1831440    2.1838623    2.1854264    2.1854264    2.1866030
-:EIG01131:       2.1872478    2.1872564    2.1872564    2.1883251    2.1883251
-:EIG01136:       2.1892714    2.1892714    2.1894499    2.1894499    2.1923084
-:EIG01141:       2.1924364    2.1951444    2.1951444    2.2004520    2.2009713
-:EIG01146:       2.2023470    2.2023470    2.2035287    2.2035287    2.2038718
- 
-:EIG01151:       2.2083999    2.2090947    2.2090947    2.2096393    2.2096393
-:EIG01156:       2.2102059    2.2108430    2.2108430    2.2109990    2.2109990
-:EIG01161:       2.2111509    2.2127823    2.2130831    2.2130831    2.2134634
-:EIG01166:       2.2137744    2.2145464    2.2145464    2.2155372    2.2173810
-:EIG01171:       2.2174367    2.2174367    2.2190902    2.2190902    2.2203150
-:EIG01176:       2.2211884    2.2211884    2.2224702    2.2224702    2.2230952
-:EIG01181:       2.2230952    2.2231838    2.2237114    2.2237114    2.2239282
-:EIG01186:       2.2257005    2.2257005    2.2259732    2.2293259    2.2316522
-:EIG01191:       2.2438917    2.2438917    2.2443173    2.2450404    2.2450404
-:EIG01196:       2.2455768    2.2455768    2.2457852    2.2497380    2.2497380
- 
-:EIG01201:       2.2506727    2.2530453    2.2530453    2.2562034    2.2573725
-:EIG01206:       2.2573725    2.2590221    2.2603253    2.2620171    2.2620171
-:EIG01211:       2.2745891    2.2745891    2.2753791    2.2762914    2.2778357
-:EIG01216:       2.2778357    2.2950340    2.3067906    2.3067906    2.3083784
-:EIG01221:       2.3125401    2.3125401    2.3379403    2.3430398    2.3430398
-:EIG01226:       2.3450919    2.3450919    2.3474340    2.3475546    2.3496303
-:EIG01231:       2.3496303    2.3501573    2.3521213    2.3524900    2.3524900
-:EIG01236:       2.3551002    2.3564853    2.3564853    2.3578337    2.3578337
-:EIG01241:       2.3620131    2.3820677    2.3820677    2.3825972    2.3835134
-:EIG01246:       2.3835134    2.3883287    2.3960958    2.3960958    2.3961138
- 
-:EIG01251:       2.3965207    2.3965207    2.3981465    2.3981465    2.3985705
-:EIG01256:       2.3996320    2.4002183    2.4002772    2.4002772    2.4009786
-:EIG01261:       2.4009786    2.4014209    2.4037766    2.4037766    2.4059379
-:EIG01266:       2.4059379    2.4110025    2.4110025    2.4122086    2.4137615
-:EIG01271:       2.4137615    2.4143171    2.4143171    2.4143620    2.4150629
-:EIG01276:       2.4155183    2.4163288    2.4163288    2.4175463    2.4189390
-:EIG01281:       2.4189390    2.4193950    2.4198832    2.4198832    2.4216732
-:EIG01286:       2.4216732    2.4220978    2.4221440    2.4221440    2.4230508
-:EIG01291:       2.4230508    2.4243585    2.4256365    2.4293423    2.4293423
-:EIG01296:       2.4329308    2.4371189    2.4416925    2.4423010    2.4429513
- 
-:EIG01301:       2.4429513    2.4437664    2.4437664    2.4443408    2.4443408
-:EIG01306:       2.4443824    2.4443824    2.4452926    2.4509336    2.4509336
-:EIG01311:       2.4527293    2.4532662    2.4532662    2.4550022    2.4565266
-:EIG01316:       2.4565266    2.4613876    2.4628519    2.4630759    2.4630759
-:EIG01321:       2.4682746    2.4696759    2.4696759    2.4705060    2.4705060
-:EIG01326:       2.4707937    2.4720741    2.4720741    2.4753686    2.4756514
-:EIG01331:       2.4756514    2.4782597    2.4782597    2.4803639    2.4826407
-:EIG01336:       2.4844938    2.4844938    2.4859685    2.4892689    2.4919090
-:EIG01341:       2.4919090    2.4924364    2.4924364    2.4979466
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.455659   -0.399845  2.00000000
-:BAN00090:  90   -0.438662   -0.397747  2.00000000
-:BAN00091:  91   -0.434633   -0.391781  2.00000000
-:BAN00092:  92   -0.396425   -0.370594  2.00000000
-:BAN00093:  93   -0.384147   -0.308560  2.00000000
-:BAN00094:  94   -0.383371   -0.308560  2.00000000
-:BAN00095:  95   -0.376876   -0.308013  2.00000000
-:BAN00096:  96   -0.341098   -0.300739  2.00000000
-:BAN00097:  97   -0.306581   -0.268875  2.00000000
-:BAN00098:  98   -0.222350   -0.203696  1.96654722
-:BAN00099:  99   -0.203735   -0.192043  0.03345260
-:BAN00100: 100   -0.196189   -0.192043  0.00000000
-:BAN00101: 101   -0.157168   -0.100889  0.00000000
-:BAN00102: 102   -0.100382   -0.072516  0.00000000
-:BAN00103: 103   -0.099625   -0.059495  0.00000000
-:BAN00104: 104   -0.091515   -0.044067  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2037153764
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.808583
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6531 1.1314 0.0206 0.0029 0.3772 0.4866 0.2673 0.0023 0.0045 0.0029 0.0011 0.0098
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6531 -1.1798    1.1314 -0.6476    0.0206 -0.8181    0.0029 -0.8295
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.09362    -5.33078     5.23717       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.968373
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6456 1.2883 0.0301 0.0043 0.4593 0.4796 0.3491 0.0031 0.0095 0.0111 0.0023 0.0035
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6456 -1.2806    1.2883 -0.7366    0.0301 -0.7479    0.0043 -0.8350
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52671    -0.52545    -2.52948     4.05618       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.971452
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2913 0.0299 0.0041 0.4586 0.4826 0.3499 0.0031 0.0107 0.0107 0.0023 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2766    1.2913 -0.7290    0.0299 -0.7647    0.0041 -0.8575
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.42848    -0.11913    -2.62985     4.05831       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981519
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6459 1.3005 0.0306 0.0043 0.4773 0.4791 0.3441 0.0031 0.0107 0.0109 0.0028 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6459 -1.2732    1.3005 -0.7248    0.0306 -0.7566    0.0043 -0.8509
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20615    -0.19065    -2.29230     4.49845       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.983408
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3027 0.0307 0.0042 0.3470 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2723    1.3027 -0.7226    0.0307 -0.7581    0.0042 -0.8530
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.39300    -2.10165    -2.29135       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.996024
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6464 1.3141 0.0309 0.0043 0.3640 0.4669 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6464 -1.2675    1.3141 -0.7132    0.0309 -0.7656    0.0043 -0.8547
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.71586    -1.45084    -2.26504       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.988246
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6466 1.3062 0.0309 0.0043 0.3440 0.4811 0.4810 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6466 -1.2772    1.3062 -0.7285    0.0309 -0.7627    0.0043 -0.8518
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.59800    -2.30939    -2.28864       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.983326
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3014 0.0309 0.0043 0.3402 0.4790 0.4820 0.0093 0.0051 0.0024 0.0031 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6465 -1.2673    1.3014 -0.7197    0.0309 -0.7439    0.0043 -0.8417
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.70710    -2.28120    -2.42588       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.985813
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6458 1.3050 0.0307 0.0042 0.3471 0.4800 0.4779 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6458 -1.2724    1.3050 -0.7220    0.0307 -0.7581    0.0042 -0.8537
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.42475    -2.27721    -2.14752       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.984470
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6462 1.3030 0.0308 0.0043 0.3429 0.4800 0.4801 0.0093 0.0051 0.0028 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6462 -1.2719    1.3030 -0.7233    0.0308 -0.7549    0.0043 -0.8498
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.61013    -2.30027    -2.30987       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.983378
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6465 1.3014 0.0308 0.0043 0.3405 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6465 -1.2647    1.3014 -0.7168    0.0308 -0.7426    0.0043 -0.8406
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.69431    -2.31493    -2.37938       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.987872
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6456 1.3071 0.0307 0.0042 0.4789 0.4795 0.3487 0.0031 0.0113 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6456 -1.2672    1.3071 -0.7157    0.0307 -0.7537    0.0042 -0.8490
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.17548    -0.05266    -2.19739     4.37289       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.990435
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6444 1.3109 0.0307 0.0042 0.3549 0.9561 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6444 -1.2609    1.3109 -0.7066    0.0307 -0.7492    0.0042 -0.8454
-:VZZ013: EFG INSIDE SPHERE  13 =     4.132499      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -173.057418933
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    155.995540754      0.000000000      0.000000000    155.995540754
-
-:1S 001: 1S                 -19.801744142 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     19.650021136      2.856784321     19.441247747      0.000000000
-
-:1S 002: 1S                 -19.741640763 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     34.426300226    -34.127214301     -4.528067064      0.000000000
-
-:1S 003: 1S                 -19.737967758 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.413409148     -0.820623780     13.388282996      0.000000000
-
-:1S 004: 1S                 -19.725023062 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.083095370      0.000000000      0.000000000     -5.083095370
-
-:1S 005: 1S                 -19.723726661 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.158498156      0.000000000      0.000000000    -13.158498156
-
-:1S 006: 1S                 -19.709574780 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      2.017206351      0.000000000      0.000000000      2.017206351
-
-:1S 007: 1S                 -19.724002527 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.652099793      0.000000000      0.000000000      6.652099793
-
-:1S 008: 1S                 -19.718834200 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.644108041      0.000000000      0.000000000     -6.644108041
-
-:1S 009: 1S                 -19.722064856 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.414320884      0.000000000      0.000000000     -0.414320884
-
-:1S 010: 1S                 -19.721609581 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      3.990109498      0.000000000      0.000000000     -3.990109498
-
-:1S 011: 1S                 -19.715518381 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.167886584     -2.946952545     -4.245294152      0.000000000
-
-:1S 012: 1S                 -19.714748533 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.705288765 Ry
-:CINT Core integral, Spin Up atom    1      1.99975941
-:CINT Core integral, Spin Up atom    2      1.99975464
-:CINT Core integral, Spin Up atom    3      1.99975459
-:CINT Core integral, Spin Up atom    4      1.99975421
-:CINT Core integral, Spin Up atom    5      1.99975420
-:CINT Core integral, Spin Up atom    6      1.99975374
-:CINT Core integral, Spin Up atom    7      1.99975398
-:CINT Core integral, Spin Up atom    8      1.99975418
-:CINT Core integral, Spin Up atom    9      1.99975412
-:CINT Core integral, Spin Up atom   10      1.99975411
-:CINT Core integral, Spin Up atom   11      1.99975414
-:CINT Core integral, Spin Up atom   12      1.99975404
-:CINT Core integral, Spin Up atom   13      1.99975396
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.741829        0.000000      122.815766      127.557595
-:RTO002:   2        4.607473        0.000000      122.770690      127.378163
-:RTO003:   3        4.608284        0.000000      122.769988      127.378271
-:RTO004:   4        4.607141        0.000000      122.765074      127.372215
-:RTO005:   5        4.605804        0.000000      122.765085      127.370889
-:RTO006:   6        4.608300        0.000000      122.758890      127.367191
-:RTO007:   7        4.610922        0.000000      122.761799      127.372721
-:RTO008:   8        4.611917        0.000000      122.764766      127.376683
-:RTO009:   9        4.605522        0.000000      122.764234      127.369755
-:RTO010:  10        4.608503        0.000000      122.763680      127.372183
-:RTO011:  11        4.610498        0.000000      122.764201      127.374700
-:RTO012:  12        4.603119        0.000000      122.763335      127.366454
-:RTO013:  13        4.592352        0.000000      122.762931      127.355284
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4145343
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8083429
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9681276
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9712071
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9812729
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9831615
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9957775
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9879998
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9830798
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9855666
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9842251
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9831325
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9876245
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9901890
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4181733
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8220320
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9700592
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9706464
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9812059
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9815326
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9926351
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9876114
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9822037
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9835596
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9840005
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9830376
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9855428
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9872634
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0160075
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0052074
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0054592
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0052290
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0060132
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0071927
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0053597
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0055607
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0062998
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0052697
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0052416
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0063504
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0068845
-
-:DIS  :  CHARGE DISTANCE       ( 0.0160075 for atom    1 spin 1)      0.0063509
-:BIG check (qbig,qrms,qtot)    0.534D-02   0.484D-02   0.635D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n           9        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70045 DISTAN  2.701E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33856 DISTAN  1.068E-01 % 
- Step History
- 1  8.7500E-02  8.9381E-01  1.0000E+00  1.0000E+00
- 2  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 3  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 4  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 5  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 6  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 7  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 8  2.0000E-01  4.8080E-01  4.3877E-01  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    1
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   3.742720E+00   0.000000E+00   9.709462E-01   3.819764E+00   7.558248E+00   0.000000E+00
-   2   9.665011E-01   0.000000E+00   9.797795E-01   2.070518E+00   2.402258E+00   0.000000E+00
-   3   3.383998E-01   0.000000E+00   6.949060E-01   1.329227E+00   2.211285E+00   0.000000E+00
-   4   2.082897E-01   0.000000E+00   7.424753E-01   6.738511E-01   9.796659E-01   0.000000E+00
-   5   1.565527E-02   0.000000E+00   7.678958E-01   9.942057E-02   1.128914E-01   0.000000E+00
-   6   1.147268E-03   0.000000E+00   5.137246E-01   6.537805E-03   7.743069E-03   0.000000E+00
-   7   1.912546E-06   0.000000E+00   5.292037E-01   1.672991E-05   1.913889E-05   0.000000E+00
-   8   4.980801E-04   0.000000E+00   7.428220E-02   6.653749E-04   1.102897E-03   0.000000E+00
- 
-:INFO : <Y>/<S>   0.130D+01  0.102D+01
-:INFO :   Ratio Explained   5.219E-04
-Expected diagonalization  2.6042E+00  2.5000E-04
-:INFO :  Singular value   7.564E+00 Weight   1.000E+00 Projections   6.585E-02  4.961E-03
-:INFO :  Singular value   2.419E+00 Weight   1.000E+00 Projections  -3.036E-01 -8.377E-02
-:INFO :  Singular value   2.201E+00 Weight   1.000E+00 Projections   4.892E-03 -5.574E-02
-:INFO :  Singular value   9.777E-01 Weight   1.000E+00 Projections   1.244E+00 -1.804E-02
-:INFO :  Singular value   1.129E-01 Weight   1.000E+00 Projections  -1.930E+00  8.517E-02
-:INFO :  Singular value   7.741E-03 Weight   9.990E-01 Projections   1.253E+00 -5.705E-02
-:INFO :  Singular value   1.103E-03 Weight   9.511E-01 Projections  -1.674E-01  2.702E+00
-:INFO :  Singular value   1.914E-05 Weight   5.825E-03 Projections  -5.997E-01  5.396E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    30.72  1.837E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    31.37  1.798E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.200D+00  0.200D+00  0.455D+00  0.200D+00
-:DIRM :  MEMORY 8/8 RESCALE   6.83 RED 1.443 PRED 0.439 NEXT 0.329 COND 9.43E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       1.93
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.747E-02 |PRATT|= 8.674E-02 ANGLE=  36.2 DEGREES
-:DIRQ :  |MSR1|= 7.004E-02 |PRATT|= 1.435E-01 ANGLE=  35.7 DEGREES
-:DIR  :  |MSR1|= 7.524E-02 |PRATT|= 1.677E-01 ANGLE=  37.0 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4303139
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8214774
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693418
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703415
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807858
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9814038
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9933890
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871985
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820439
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9836629
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834791
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825325
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9857109
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870445
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22709300
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         30.468          0.000          0.000        -30.468 partial forces
-:FOR002:   2.ATOM         50.381        -50.046          5.802          0.000 partial forces
-:FOR003:   3.ATOM         10.915         -0.064         10.915          0.000 partial forces
-:FOR004:   4.ATOM          6.601         -5.278         -3.964          0.000 partial forces
-:FOR005:   5.ATOM          3.541          0.000          0.000          3.541 partial forces
-:FOR006:   6.ATOM         34.432          0.000          0.000         34.432 partial forces
-:FOR007:   7.ATOM          4.106          0.000          0.000         -4.106 partial forces
-:FOR008:   8.ATOM         10.269          0.000          0.000        -10.269 partial forces
-:FOR009:   9.ATOM          5.363          0.000          0.000          5.363 partial forces
-:FOR010:  10.ATOM          0.810          0.000          0.000          0.810 partial forces
-:FOR011:  11.ATOM          1.893          0.000          0.000          1.893 partial forces
-:FOR012:  12.ATOM          3.749          1.650          3.366          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -15.234         26.386          0.000 partial forces
-:FCA002:   2.ATOM                       -50.046          5.802          0.000 partial forces
-:FCA003:   3.ATOM                        -0.064         10.915          0.000 partial forces
-:FCA004:   4.ATOM                        -5.278         -3.964          0.000 partial forces
-:FCA005:   5.ATOM                         1.770          3.067          0.000 partial forces
-:FCA006:   6.ATOM                        17.216         29.819          0.000 partial forces
-:FCA007:   7.ATOM                        -4.106          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -5.135         -8.893          0.000 partial forces
-:FCA009:   9.ATOM                         5.363          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.405          0.701          0.000 partial forces
-:FCA011:  11.ATOM                         1.893          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.650          3.366          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -17.590502918    17.590502918     0.000000000 partial forces
-:FGL002:   2.ATOM               -57.787691409   -23.092114216     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.074008921    10.878217515     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.094544864    -7.010833673     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.044335922     4.088671844     0.000000000 partial forces
-:FGL006:   6.ATOM                19.879063867    39.758127733     0.000000000 partial forces
-:FGL007:   7.ATOM                -4.741138453    -2.370569226     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.928925108   -11.857850216     0.000000000 partial forces
-:FGL009:   9.ATOM                 6.192528331     3.096264165     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.467453685     0.934907370     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.185586407     1.092793204     0.000000000 partial forces
-:FGL012:  12.ATOM                 1.905711552     4.319184066     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE011: 11. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11527E+01
-:EFG001:                        EFG         =     4.82205   *10**21  V / m**2
-                               V20  TOT/SRF=     4.17602     0.19898
-                               V22  TOT/SRF=     1.22836    -1.00527
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.18267    0.00000    0.00000       -1.18267    0.00000    0.00000
-              0.00000   -3.63938    0.00000        0.00000   -3.63938    0.00000
-              0.00000    0.00000    4.82205        0.00000    0.00000    4.82205
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.50947
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11761E+01
-:EFG002:                        EFG         =     2.19873   *10**21  V / m**2
-                               V20  TOT/SRF=     1.90416    -1.05439
-                               V22  TOT/SRF=     0.36942    -0.09633
-                               V22M TOT/SRF=    -0.55122    -0.04637
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.72995   -0.55122    0.00000       -0.43581    0.00000    0.00000
-             -0.55122   -1.46878    0.00000        0.00000   -1.76292    0.00000
-              0.00000    0.00000    2.19873        0.00000    0.00000    2.19873
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5336  0.0000
-                                     -0.5336  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        28.1
-
-:ETA002:                         ASYMM. ETA =     0.60358
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11719E+01
-:EFG003:                        EFG         =     2.28304   *10**21  V / m**2
-                               V20  TOT/SRF=     1.97717    -1.00757
-                               V22  TOT/SRF=     0.54913    -0.00400
-                               V22M TOT/SRF=    -0.09106     0.02169
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.59239   -0.09106    0.00000       -0.58489    0.00000    0.00000
-             -0.09106   -1.69065    0.00000        0.00000   -1.69815    0.00000
-              0.00000    0.00000    2.28304        0.00000    0.00000    2.28304
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0824  0.0000
-                                     -0.0824  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.7
-
-:ETA003:                         ASYMM. ETA =     0.48762
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11650E+01
-:EFG004:                        EFG         =     2.68106   *10**21  V / m**2
-                               V20  TOT/SRF=     2.32186    -0.99814
-                               V22  TOT/SRF=     0.03085    -0.01037
-                               V22M TOT/SRF=    -0.18195    -0.00069
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.30968   -0.18195    0.00000       -1.15598    0.00000    0.00000
-             -0.18195   -1.37138    0.00000        0.00000   -1.52507    0.00000
-              0.00000    0.00000    2.68106        0.00000    0.00000    2.68106
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8447  0.0000
-                                     -0.8447  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13767
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11637E+01
-:EFG005:                        EFG         =     2.60970   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.20714     0.50258
-                               V22  TOT/SRF=     1.91275    -0.86364
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.60970    0.00000    0.00000        2.60970    0.00000    0.00000
-              0.00000   -1.21581    0.00000        0.00000   -1.21581    0.00000
-              0.00000    0.00000   -1.39389        0.00000    0.00000   -1.39389
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06824
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.86993   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.14872     0.54110
-                               V22  TOT/SRF=     1.20671    -0.95522
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.86993    0.00000    0.00000        1.86993    0.00000    0.00000
-              0.00000   -0.54350    0.00000        0.00000   -0.54350    0.00000
-              0.00000    0.00000   -1.32643        0.00000    0.00000   -1.32643
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.41870
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11689E+01
-:EFG007:                        EFG         =     2.76131   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21086     0.48707
-                               V22  TOT/SRF=     2.06221    -0.88697
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.76131    0.00000    0.00000        2.76131    0.00000    0.00000
-              0.00000   -1.36312    0.00000        0.00000   -1.36312    0.00000
-              0.00000    0.00000   -1.39819        0.00000    0.00000   -1.39819
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01270
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11583E+01
-:EFG008:                        EFG         =     2.89558   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29497     0.50477
-                               V22  TOT/SRF=     2.14793    -0.84787
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.89558    0.00000    0.00000        2.89558    0.00000    0.00000
-              0.00000   -1.40028    0.00000        0.00000   -1.40028    0.00000
-              0.00000    0.00000   -1.49530        0.00000    0.00000   -1.49530
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03282
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11632E+01
-:EFG009:                        EFG         =     2.63598   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.08503     0.50247
-                               V22  TOT/SRF=     2.00954    -0.86526
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63598    0.00000    0.00000        2.63598    0.00000    0.00000
-              0.00000   -1.38310    0.00000        0.00000   -1.38310    0.00000
-              0.00000    0.00000   -1.25288        0.00000    0.00000   -1.25288
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04940
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11634E+01
-:EFG010:                        EFG         =     2.79989   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21574     0.49638
-                               V22  TOT/SRF=     2.09798    -0.85772
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.79989    0.00000    0.00000        2.79989    0.00000    0.00000
-              0.00000   -1.39608    0.00000        0.00000   -1.39608    0.00000
-              0.00000    0.00000   -1.40381        0.00000    0.00000   -1.40381
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00276
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11557E+01
-:EFG011:                        EFG         =     2.88385   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.28349     0.48608
-                               V22  TOT/SRF=     2.14283    -0.85611
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.88385    0.00000    0.00000        2.88385    0.00000    0.00000
-              0.00000   -1.40180    0.00000        0.00000   -1.40180    0.00000
-              0.00000    0.00000   -1.48205        0.00000    0.00000   -1.48205
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02783
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11567E+01
-:EFG012:                        EFG         =     2.58543   *10**21  V / m**2
-                               V20  TOT/SRF=     2.23905    -1.00818
-                               V22  TOT/SRF=     0.02272     0.01026
-                               V22M TOT/SRF=    -0.04285     0.00531
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.26999   -0.04285    0.00000       -1.24421    0.00000    0.00000
-             -0.04285   -1.31544    0.00000        0.00000   -1.34122    0.00000
-              0.00000    0.00000    2.58543        0.00000    0.00000    2.58543
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.6016  0.0000
-                                     -0.6016  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        31.0
-
-:ETA012:                         ASYMM. ETA =     0.03752
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11481E+01
-:EFG013:                        EFG         =     2.36174   *10**21  V / m**2
-                               V20  TOT/SRF=     2.04533    -1.02514
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.18087    0.00000    0.00000       -1.18087    0.00000    0.00000
-              0.00000   -1.18087    0.00000        0.00000   -1.18087    0.00000
-              0.00000    0.00000    2.36174        0.00000    0.00000    2.36174
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    200.992631761      0.000000000      0.000000000   -200.992631761
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     53.711145206    -50.270251184    -18.915310341      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     39.336539995     36.433036251     14.832304215      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     19.499223630     -3.700794370    -19.144812436      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      8.373832465      0.000000000      0.000000000      8.373832465
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     51.057387995      0.000000000      0.000000000     51.057387995
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      2.443223964      0.000000000      0.000000000     -2.443223964
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     13.295308074      0.000000000      0.000000000    -13.295308074
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.914671831      0.000000000      0.000000000     11.914671831
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.682950143      0.000000000      0.000000000      1.682950143
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      5.855274903      0.000000000      0.000000000      5.855274903
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      9.715983022      6.272237671      7.420199504      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8654863E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8654863E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7842963E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7842963E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7847264E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7847264E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7804747E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7804747E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7832795E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7832795E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8085967E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8085967E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7830008E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7830008E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7823826E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7823826E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7850863E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7850863E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7828056E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7828056E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7826823E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7826823E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7894095E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7894095E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7915875E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7915875E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.17927784   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69372   0.12967
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83300  -2.69372  -1.13928 v5,v5c,v5x  -0.02589   0.12967  -0.15556
-:VZERY:v0,v0c,v0x  -0.17508   0.00000  -0.17508 v5,v5c,v5x  -0.17508   0.00000  -0.17508
-:VZERX:v0,v0c,v0x  -0.27649  -0.08281  -0.19368 v5,v5c,v5x  -0.11889   0.04128  -0.16017
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1800
-             APW+lo
-:E1_0001: E( 1)=   -0.6480
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2810
-             APW+lo
-:E1_0002: E( 1)=   -0.7370
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2770
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2730
-             APW+lo
-:E1_0004: E( 1)=   -0.7250
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2720
-             APW+lo
-:E1_0005: E( 1)=   -0.7230
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2680
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2770
-             APW+lo
-:E1_0007: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2670
-             APW+lo
-:E1_0008: E( 1)=   -0.7200
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2720
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2720
-             APW+lo
-:E1_0010: E( 1)=   -0.7230
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2650
-             APW+lo
-:E1_0011: E( 1)=   -0.7170
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2670
-             APW+lo
-:E1_0012: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4037
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2610
-             APW+lo
-:E1_0013: E( 1)=   -0.7070
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6641579   -1.6013453   -1.6013453   -1.5963527   -1.5963527
-:EIG00006:      -1.5949418   -1.5636114   -1.4625478   -1.4616387   -1.4616387
-:EIG00011:      -1.4551902   -1.4551902   -1.4311635   -1.3948911   -1.3948911
-:EIG00016:      -1.3931363   -1.3868877   -1.3868877   -1.3288477   -1.2345517
-:EIG00021:      -1.2326707   -1.2326707   -1.2294299   -1.2294299   -1.1864951
-:EIG00026:      -1.1573353   -1.1571315   -1.1571315   -1.1370987   -1.1370987
-:EIG00031:      -1.0991655   -1.0579539   -1.0569878   -1.0569878   -1.0366701
-:EIG00036:      -1.0366701   -0.9595971   -0.8806877   -0.8805948   -0.8805948
-:EIG00041:      -0.8739702   -0.8739702   -0.8671011   -0.8658882   -0.8630936
-:EIG00046:      -0.8630936   -0.8283387   -0.8283387   -0.7744649   -0.7622930
- 
-:EIG00051:      -0.7587428   -0.7570482   -0.7570482   -0.7293453   -0.7293453
-:EIG00056:      -0.7133944   -0.6844974   -0.6844974   -0.6804456   -0.6804456
-:EIG00061:      -0.6798207   -0.6702666   -0.6691168   -0.6691168   -0.6650840
-:EIG00066:      -0.6650840   -0.6650568   -0.6648285   -0.6626824   -0.6626824
-:EIG00071:      -0.6472774   -0.5839681   -0.5839681   -0.5429494   -0.5360541
-:EIG00076:      -0.5360541   -0.5321453   -0.5256671   -0.5244002   -0.5244002
-:EIG00081:      -0.5218289   -0.5218289   -0.5143898   -0.4976859   -0.4567974
-:EIG00086:      -0.4567974   -0.4560779   -0.4548585   -0.4548585   -0.4334493
-:EIG00091:      -0.4334493   -0.3960070   -0.3075874   -0.3075874   -0.3073000
-:EIG00096:      -0.3058232   -0.3058232   -0.2215080   -0.1962054   -0.1962054
- 
-:EIG00101:      -0.1001345   -0.0983990   -0.0983990   -0.0909825   -0.0909825
-:EIG00106:      -0.0374918    0.0420805    0.0420805    0.0470642    0.0491047
-:EIG00111:       0.0523711    0.0523711    0.1021526    0.1091281    0.1101014
-:EIG00116:       0.1413219    0.1413219    0.1414935    0.1441368    0.1441368
-:EIG00121:       0.1533332    0.1722475    0.1793747    0.1793747    0.1853473
-:EIG00126:       0.1853473    0.1891829    0.1983895    0.1986465    0.1986465
-:EIG00131:       0.2001892    0.2001892    0.2013144    0.2049697    0.2067467
-:EIG00136:       0.2067467    0.2079560    0.2079560    0.2091895    0.2140082
-:EIG00141:       0.2825055    0.2844711    0.2847859    0.2847859    0.2854197
-:EIG00146:       0.2854197    0.3072733    0.3082640    0.3082640    0.3106208
- 
-:EIG00151:       0.3106208    0.3132908    0.3248488    0.3308536    0.3315131
-:EIG00156:       0.3315131    0.3333343    0.3333343    0.3385086    0.3395905
-:EIG00161:       0.3395905    0.3403314    0.3434667    0.3463729    0.3463729
-:EIG00166:       0.3670053    0.3875807    0.3893138    0.3896845    0.3896845
-:EIG00171:       0.3898765    0.3898765    0.3930881    0.3999697    0.3999697
-:EIG00176:       0.4015920    0.4015920    0.4020764    0.4033502    0.4060302
-:EIG00181:       0.4060302    0.4064412    0.4103246    0.4103246    0.4248122
-:EIG00186:       0.4264174    0.4264174    0.4281770    0.4281770    0.4286751
-:EIG00191:       0.4343677    0.4343677    0.4347920    0.4347920    0.4352051
-:EIG00196:       0.4391299    0.4419045    0.4496314    0.4496314    0.4619859
- 
-:EIG00201:       0.4619859    0.4653722    0.4653722    0.4661117    0.4739459
-:EIG00206:       0.4739459    0.4741226    0.4743841    0.4743841    0.4753818
-:EIG00211:       0.4824500    0.4826413    0.4826413    0.4851397    0.4851397
-:EIG00216:       0.4877341    0.4877624    0.4877624    0.4881539    0.4881539
-:EIG00221:       0.4886631    0.4890243    0.4962326    0.4980331    0.4980331
-:EIG00226:       0.4998328    0.4999286    0.4999286    0.5008171    0.5008171
-:EIG00231:       0.5026176    0.5027717    0.5027717    0.5070015    0.5578346
-:EIG00236:       0.5698402    0.5717238    0.5717238    0.5725093    0.5725093
-:EIG00241:       0.5727013    0.5938065    0.5969034    0.5976905    0.5976905
-:EIG00246:       0.5993253    0.5993253    0.6005654    0.6017442    0.6017442
- 
-:EIG00251:       0.6054619    0.6054619    0.6055909    0.6067821    0.6072233
-:EIG00256:       0.6190944    0.6190944    0.6195305    0.6195305    0.6195442
-:EIG00261:       0.6197795    0.6246074    0.6260921    0.6260921    0.6309694
-:EIG00266:       0.6310988    0.6310988    0.6324544    0.6361999    0.6361999
-:EIG00271:       0.6470613    0.6470613    0.6473332    0.6515664    0.6515664
-:EIG00276:       0.6517603    0.6523756    0.6523756    0.6667593    0.6749927
-:EIG00281:       0.6749927    0.6754202    0.6754202    0.6756059    0.6766619
-:EIG00286:       0.6817068    0.6870408    0.6870408    0.6882785    0.6882785
-:EIG00291:       0.6891639    0.6895830    0.6895830    0.6922845    0.6937010
-:EIG00296:       0.6937010    0.6959294    0.6999923    0.7000900    0.7007070
- 
-:EIG00301:       0.7013920    0.7013920    0.7021722    0.7021722    0.7060491
-:EIG00306:       0.7129254    0.7132995    0.7132995    0.7145171    0.7151518
-:EIG00311:       0.7151518    0.7176418    0.7176418    0.7180479    0.7180479
-:EIG00316:       0.7183377    0.7189507    0.7189507    0.7246827    0.7674271
-:EIG00321:       0.7677319    0.7677319    0.7690857    0.7694074    0.7694074
-:EIG00326:       0.7748249    0.7754115    0.7770674    0.7770674    0.7781166
-:EIG00331:       0.7781166    0.7785100    0.7858002    0.7868768    0.7880659
-:EIG00336:       0.7880659    0.7886708    0.7886708    0.7895011    0.7895011
-:EIG00341:       0.7900149    0.7901567    0.7903402    0.7903402    0.8003828
-:EIG00346:       0.8076791    0.8076791    0.8084577    0.8093370    0.8093370
- 
-:EIG00351:       0.8103390    0.8103633    0.8103633    0.8112000    0.8112000
-:EIG00356:       0.8115324    0.8150071    0.8150071    0.8370149    0.8552808
-:EIG00361:       0.8587612    0.8587612    0.8634623    0.8634788    0.8634788
-:EIG00366:       0.8637860    0.8641823    0.8641823    0.8651262    0.8651262
-:EIG00371:       0.8691447    0.8691447    0.8694910    0.8720453    0.8758903
-:EIG00376:       0.8758903    0.8775076    0.8775076    0.8783314    0.8787627
-:EIG00381:       0.8789449    0.8803923    0.8810043    0.8810043    0.8822097
-:EIG00386:       0.8828329    0.8828329    0.9021724    0.9021724    0.9032911
-:EIG00391:       0.9032911    0.9035877    0.9035877    0.9042209    0.9043209
-:EIG00396:       0.9052568    0.9055451    0.9055451    0.9078280    0.9085384
- 
-:EIG00401:       0.9085384    0.9086078    0.9114077    0.9114077    0.9120155
-:EIG00406:       0.9204507    0.9204507    0.9227770    0.9278642    0.9278642
-:EIG00411:       0.9285781    0.9289364    0.9289364    0.9519455    0.9579637
-:EIG00416:       0.9579637    0.9582800    0.9588978    0.9590574    0.9590574
-:EIG00421:       0.9604765    0.9604765    0.9633518    0.9698628    0.9698628
-:EIG00426:       0.9808306    0.9808306    0.9809717    0.9815185    0.9842183
-:EIG00431:       0.9842183    0.9939211    0.9959965    0.9964081    0.9966332
-:EIG00436:       0.9966332    0.9978027    0.9978027    0.9991822    0.9999100
-:EIG00441:       0.9999100    1.0022740    1.0022740    1.0043888    1.0119011
-:EIG00446:       1.0119643    1.0119643    1.0137420    1.0137420    1.0165415
- 
-:EIG00451:       1.0228758    1.0228758    1.0245348    1.0280171    1.0329291
-:EIG00456:       1.0329291    1.0341984    1.0341984    1.0350688    1.0350688
-:EIG00461:       1.0360720    1.0371402    1.0386789    1.0409082    1.0409082
-:EIG00466:       1.0466828    1.0466828    1.0498630    1.0583233    1.0615943
-:EIG00471:       1.0616522    1.0616522    1.0627347    1.0627347    1.0645995
-:EIG00476:       1.0645995    1.0646477    1.0716287    1.0716287    1.0808166
-:EIG00481:       1.0973283    1.1299873    1.1303027    1.1303027    1.1337910
-:EIG00486:       1.1337910    1.1496644    1.1529513    1.1529513    1.1559318
-:EIG00491:       1.1567205    1.1567205    1.1571050    1.1584504    1.1584504
-:EIG00496:       1.1593498    1.1593498    1.1668571    1.1758355    1.1824691
- 
-:EIG00501:       1.1845478    1.1845478    1.1852623    1.1856564    1.1856564
-:EIG00506:       1.1895434    1.1934661    1.2002476    1.2002476    1.2018890
-:EIG00511:       1.2041695    1.2041695    1.2083831    1.2083831    1.2094196
-:EIG00516:       1.2094196    1.2099720    1.2122400    1.2129052    1.2134134
-:EIG00521:       1.2134134    1.2147988    1.2148395    1.2148395    1.2152238
-:EIG00526:       1.2152238    1.2165956    1.2165956    1.2193983    1.2229765
-:EIG00531:       1.2229765    1.2233192    1.2235855    1.2276506    1.2282353
-:EIG00536:       1.2282353    1.2294914    1.2294914    1.2317343    1.2382737
-:EIG00541:       1.2382737    1.2397367    1.2406864    1.2408482    1.2408859
-:EIG00546:       1.2408859    1.2414458    1.2414458    1.2416803    1.2416803
- 
-:EIG00551:       1.2418412    1.2429651    1.2433545    1.2433545    1.2507175
-:EIG00556:       1.2507175    1.2544395    1.2592564    1.2716233    1.2716233
-:EIG00561:       1.2733560    1.2748848    1.2748848    1.2778436    1.2785326
-:EIG00566:       1.2785326    1.2811185    1.2816457    1.2816457    1.2827804
-:EIG00571:       1.2959432    1.2972355    1.2972355    1.2974326    1.2998410
-:EIG00576:       1.2998410    1.3018277    1.3018277    1.3049718    1.3156659
-:EIG00581:       1.3161676    1.3161676    1.3173077    1.3197850    1.3197850
-:EIG00586:       1.3233637    1.3233637    1.3249280    1.3249280    1.3254633
-:EIG00591:       1.3272120    1.3273277    1.3273277    1.3319739    1.3346875
-:EIG00596:       1.3359321    1.3359321    1.3481107    1.3482396    1.3482396
- 
-:EIG00601:       1.3489499    1.3489499    1.3490533    1.3499316    1.3499316
-:EIG00606:       1.3503169    1.3503169    1.3509451    1.3509451    1.3512636
-:EIG00611:       1.3589089    1.3589089    1.3600200    1.3605364    1.3628877
-:EIG00616:       1.3628877    1.3636226    1.3648388    1.3713424    1.3714602
-:EIG00621:       1.3714602    1.3723098    1.3723098    1.3737112    1.3737112
-:EIG00626:       1.3745880    1.3763404    1.3763404    1.3780438    1.3780815
-:EIG00631:       1.3784201    1.3784201    1.3791910    1.3823280    1.3823280
-:EIG00636:       1.3825445    1.3846707    1.3846707    1.3848287    1.3848287
-:EIG00641:       1.3850170    1.3854226    1.3854729    1.3854729    1.3911468
-:EIG00646:       1.3969600    1.3969600    1.3979033    1.4169882    1.4172451
- 
-:EIG00651:       1.4175062    1.4175062    1.4199142    1.4266840    1.4266840
-:EIG00656:       1.4276936    1.4276936    1.4321796    1.4321796    1.4331375
-:EIG00661:       1.4351786    1.4351786    1.4356557    1.4361572    1.4361572
-:EIG00666:       1.4372511    1.4378501    1.4421796    1.4445728    1.4445728
-:EIG00671:       1.4481447    1.4509607    1.4509607    1.4513709    1.4513709
-:EIG00676:       1.4536733    1.4538714    1.4538714    1.4618649    1.4618649
-:EIG00681:       1.4637398    1.4650282    1.4702696    1.4702696    1.4725039
-:EIG00686:       1.4738440    1.4738440    1.4743918    1.4743918    1.4744671
-:EIG00691:       1.4766727    1.4798114    1.4798114    1.4808166    1.4907395
-:EIG00696:       1.4907395    1.4908845    1.4928317    1.4928317    1.4970346
- 
-:EIG00701:       1.4970346    1.4970528    1.4995017    1.5028566    1.5028566
-:EIG00706:       1.5048289    1.5050862    1.5050862    1.5055631    1.5058852
-:EIG00711:       1.5058852    1.5065238    1.5071276    1.5071276    1.5073077
-:EIG00716:       1.5073077    1.5078932    1.5254547    1.5254547    1.5256583
-:EIG00721:       1.5262897    1.5264034    1.5264034    1.5280699    1.5280699
-:EIG00726:       1.5309836    1.5419180    1.5419180    1.5427762    1.5479266
-:EIG00731:       1.5552339    1.5552339    1.5563911    1.5568821    1.5568821
-:EIG00736:       1.5594890    1.5595191    1.5694271    1.5694271    1.5726622
-:EIG00741:       1.5726622    1.5751916    1.5751916    1.5763973    1.5773540
-:EIG00746:       1.5773540    1.5774350    1.5779898    1.5779898    1.5784491
- 
-:EIG00751:       1.5823465    1.5839896    1.5847239    1.5847239    1.5850058
-:EIG00756:       1.5862537    1.5862537    1.5887993    1.5970549    1.6010951
-:EIG00761:       1.6010951    1.6039473    1.6041636    1.6041636    1.6051918
-:EIG00766:       1.6053584    1.6053584    1.6068115    1.6092597    1.6092597
-:EIG00771:       1.6098621    1.6098621    1.6112856    1.6168279    1.6186460
-:EIG00776:       1.6186460    1.6295482    1.6349768    1.6349768    1.6391376
-:EIG00781:       1.6391376    1.6405967    1.6406475    1.6423435    1.6423435
-:EIG00786:       1.6485645    1.6487402    1.6487402    1.6497246    1.6510080
-:EIG00791:       1.6510080    1.6517239    1.6520031    1.6520031    1.6522582
-:EIG00796:       1.6537152    1.6537152    1.6539977    1.6539977    1.6558288
- 
-:EIG00801:       1.6592929    1.6602625    1.6602625    1.6622462    1.6622462
-:EIG00806:       1.6627187    1.6632088    1.6636261    1.6636261    1.6644079
-:EIG00811:       1.6644079    1.6649817    1.6652409    1.6652409    1.6682780
-:EIG00816:       1.6720784    1.6770768    1.6770768    1.6787615    1.6925425
-:EIG00821:       1.6977851    1.6977851    1.6979064    1.6987026    1.6987026
-:EIG00826:       1.6995382    1.6995382    1.7023185    1.7023185    1.7034176
-:EIG00831:       1.7050711    1.7249648    1.7261557    1.7261557    1.7262292
-:EIG00836:       1.7262292    1.7295603    1.7396178    1.7552964    1.7552964
-:EIG00841:       1.7554831    1.7566846    1.7566846    1.7581215    1.7581215
-:EIG00846:       1.7587158    1.7597287    1.7597287    1.7608109    1.7608109
- 
-:EIG00851:       1.7615875    1.7631830    1.7692517    1.7692517    1.7716246
-:EIG00856:       1.7725008    1.7725008    1.7751710    1.7762083    1.7762083
-:EIG00861:       1.7813605    1.7861667    1.7868486    1.7875101    1.7875101
-:EIG00866:       1.7876622    1.7876622    1.7889082    1.7892887    1.7892887
-:EIG00871:       1.7893684    1.7893684    1.7903626    1.7907835    1.7907835
-:EIG00876:       1.7947228    1.7947228    1.7960307    1.7960307    1.7965700
-:EIG00881:       1.7978602    1.8011032    1.8011453    1.8011453    1.8077916
-:EIG00886:       1.8120937    1.8294401    1.8294401    1.8297357    1.8300455
-:EIG00891:       1.8300455    1.8336454    1.8380857    1.8380857    1.8384858
-:EIG00896:       1.8395941    1.8395941    1.8450860    1.8450860    1.8457512
- 
-:EIG00901:       1.8489597    1.8526193    1.8526193    1.8588882    1.8624851
-:EIG00906:       1.8624851    1.8681536    1.8681536    1.8711568    1.8717888
-:EIG00911:       1.8717888    1.8719616    1.8730682    1.8730682    1.8817124
-:EIG00916:       1.8872445    1.8872445    1.8897615    1.8902146    1.8902146
-:EIG00921:       1.8939803    1.8962387    1.8962387    1.9016268    1.9016268
-:EIG00926:       1.9039926    1.9040607    1.9042254    1.9042254    1.9047905
-:EIG00931:       1.9048314    1.9048314    1.9069717    1.9115496    1.9115496
-:EIG00936:       1.9120610    1.9218096    1.9218096    1.9247463    1.9252749
-:EIG00941:       1.9255984    1.9255984    1.9262699    1.9262699    1.9282572
-:EIG00946:       1.9282572    1.9287074    1.9313485    1.9397152    1.9397152
- 
-:EIG00951:       1.9399605    1.9411125    1.9411125    1.9452091    1.9452091
-:EIG00956:       1.9465276    1.9475239    1.9475239    1.9478067    1.9491525
-:EIG00961:       1.9534642    1.9534642    1.9539704    1.9544661    1.9544661
-:EIG00966:       1.9566415    1.9566415    1.9567764    1.9575125    1.9579153
-:EIG00971:       1.9580800    1.9580800    1.9617014    1.9636143    1.9647106
-:EIG00976:       1.9647106    1.9657999    1.9665587    1.9665587    1.9683814
-:EIG00981:       1.9686970    1.9686970    1.9691597    1.9704446    1.9704446
-:EIG00986:       1.9706752    1.9712782    1.9712782    1.9742130    1.9742130
-:EIG00991:       1.9750307    1.9750307    1.9770795    1.9770795    1.9774319
-:EIG00996:       1.9821104    1.9824010    1.9888244    1.9888244    1.9921295
- 
-:EIG01001:       1.9965254    1.9965254    1.9980967    1.9980967    2.0089308
-:EIG01006:       2.0089308    2.0094200    2.0098174    2.0182455    2.0222865
-:EIG01011:       2.0222865    2.0230638    2.0232954    2.0234594    2.0234594
-:EIG01016:       2.0244350    2.0251299    2.0251299    2.0268765    2.0268765
-:EIG01021:       2.0360167    2.0453234    2.0453234    2.0469971    2.0478560
-:EIG01026:       2.0479261    2.0479261    2.0481719    2.0487551    2.0487627
-:EIG01031:       2.0487627    2.0512536    2.0512536    2.0522373    2.0529803
-:EIG01036:       2.0529803    2.0549880    2.0549880    2.0583069    2.0583069
-:EIG01041:       2.0598676    2.0618191    2.0618336    2.0618336    2.0633239
-:EIG01046:       2.0633239    2.0644443    2.0645927    2.0656176    2.0656176
- 
-:EIG01051:       2.0727690    2.0730492    2.0730492    2.0746987    2.0746987
-:EIG01056:       2.0749620    2.0930687    2.0939131    2.0939131    2.0975961
-:EIG01061:       2.0996660    2.0996660    2.1064687    2.1088165    2.1088165
-:EIG01066:       2.1101967    2.1106792    2.1106792    2.1107748    2.1111589
-:EIG01071:       2.1119948    2.1119948    2.1161739    2.1161739    2.1168940
-:EIG01076:       2.1169772    2.1169772    2.1178749    2.1178749    2.1180302
-:EIG01081:       2.1218880    2.1223684    2.1223684    2.1231505    2.1231505
-:EIG01086:       2.1238306    2.1280000    2.1401627    2.1401627    2.1510780
-:EIG01091:       2.1510780    2.1515417    2.1523738    2.1523738    2.1540161
-:EIG01096:       2.1541308    2.1547171    2.1572002    2.1572002    2.1600004
- 
-:EIG01101:       2.1606831    2.1606831    2.1626016    2.1626016    2.1628086
-:EIG01106:       2.1628086    2.1635389    2.1636057    2.1636057    2.1636625
-:EIG01111:       2.1641179    2.1655468    2.1655468    2.1659356    2.1659356
-:EIG01116:       2.1707655    2.1707975    2.1709062    2.1709062    2.1710400
-:EIG01121:       2.1725890    2.1725890    2.1762318    2.1768733    2.1768733
-:EIG01126:       2.1822780    2.1841837    2.1846520    2.1846520    2.1858148
-:EIG01131:       2.1862328    2.1864290    2.1864290    2.1873084    2.1873084
-:EIG01136:       2.1878129    2.1878129    2.1880595    2.1880595    2.1908416
-:EIG01141:       2.1910163    2.1932488    2.1932488    2.1985944    2.2000124
-:EIG01146:       2.2007794    2.2007794    2.2023032    2.2023032    2.2028295
- 
-:EIG01151:       2.2070305    2.2083805    2.2083805    2.2089508    2.2089508
-:EIG01156:       2.2092886    2.2096674    2.2096674    2.2102824    2.2104611
-:EIG01161:       2.2104611    2.2113954    2.2121622    2.2122491    2.2122491
-:EIG01166:       2.2129568    2.2141060    2.2141060    2.2150545    2.2170510
-:EIG01171:       2.2170510    2.2175007    2.2187461    2.2187461    2.2204293
-:EIG01176:       2.2204293    2.2205881    2.2212721    2.2212721    2.2216548
-:EIG01181:       2.2223596    2.2223596    2.2227178    2.2227178    2.2235264
-:EIG01186:       2.2249523    2.2253027    2.2253027    2.2289016    2.2312683
-:EIG01191:       2.2434614    2.2435070    2.2435070    2.2441056    2.2441056
-:EIG01196:       2.2449107    2.2449107    2.2449552    2.2494364    2.2494364
- 
-:EIG01201:       2.2505264    2.2524364    2.2524364    2.2543628    2.2563100
-:EIG01206:       2.2563100    2.2571561    2.2581154    2.2605486    2.2605486
-:EIG01211:       2.2724945    2.2724945    2.2726985    2.2750598    2.2750598
-:EIG01216:       2.2750870    2.2936627    2.3053683    2.3053683    2.3067756
-:EIG01221:       2.3104798    2.3104798    2.3371279    2.3413769    2.3413769
-:EIG01226:       2.3438050    2.3438050    2.3446601    2.3471005    2.3486346
-:EIG01231:       2.3495089    2.3495089    2.3516329    2.3516329    2.3522770
-:EIG01236:       2.3541055    2.3556472    2.3556472    2.3564591    2.3564591
-:EIG01241:       2.3606159    2.3798740    2.3798740    2.3801511    2.3813264
-:EIG01246:       2.3813264    2.3873926    2.3946368    2.3946368    2.3952015
- 
-:EIG01251:       2.3958173    2.3958173    2.3968073    2.3968073    2.3985484
-:EIG01256:       2.3991379    2.3991379    2.3991693    2.3999531    2.4003256
-:EIG01261:       2.4005028    2.4005028    2.4023549    2.4023549    2.4049827
-:EIG01266:       2.4049827    2.4101856    2.4104641    2.4104641    2.4132767
-:EIG01271:       2.4132767    2.4133431    2.4138499    2.4138499    2.4139061
-:EIG01276:       2.4145394    2.4161773    2.4161773    2.4176583    2.4183092
-:EIG01281:       2.4183092    2.4185880    2.4189315    2.4189315    2.4204934
-:EIG01286:       2.4205231    2.4205231    2.4211324    2.4211324    2.4220547
-:EIG01291:       2.4220547    2.4230072    2.4244706    2.4283167    2.4283167
-:EIG01296:       2.4324740    2.4361722    2.4408326    2.4413112    2.4413112
- 
-:EIG01301:       2.4414284    2.4426788    2.4426788    2.4432040    2.4432040
-:EIG01306:       2.4437746    2.4437746    2.4453654    2.4510058    2.4510058
-:EIG01311:       2.4527881    2.4528035    2.4528035    2.4543908    2.4565006
-:EIG01316:       2.4565006    2.4607051    2.4619270    2.4623909    2.4623909
-:EIG01321:       2.4668308    2.4681264    2.4681264    2.4692965    2.4692965
-:EIG01326:       2.4696021    2.4715457    2.4715457    2.4732635    2.4732635
-:EIG01331:       2.4735609    2.4763492    2.4763492    2.4782583    2.4808498
-:EIG01336:       2.4834705    2.4834705    2.4844713    2.4889266    2.4910059
-:EIG01341:       2.4910059    2.4913119    2.4913119    2.4972035
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454859   -0.398905  2.00000000
-:BAN00090:  90   -0.437443   -0.396925  2.00000000
-:BAN00091:  91   -0.433449   -0.391002  2.00000000
-:BAN00092:  92   -0.396007   -0.369718  2.00000000
-:BAN00093:  93   -0.382969   -0.307587  2.00000000
-:BAN00094:  94   -0.382591   -0.307587  2.00000000
-:BAN00095:  95   -0.375875   -0.307300  2.00000000
-:BAN00096:  96   -0.340145   -0.299994  2.00000000
-:BAN00097:  97   -0.305823   -0.269081  2.00000000
-:BAN00098:  98   -0.222240   -0.207530  1.89820870
-:BAN00099:  99   -0.208045   -0.196205  0.10179130
-:BAN00100: 100   -0.200419   -0.195112  0.00000000
-:BAN00101: 101   -0.156590   -0.100134  0.00000000
-:BAN00102: 102   -0.099440   -0.071660  0.00000000
-:BAN00103: 103   -0.098399   -0.058620  0.00000000
-:BAN00104: 104   -0.090983   -0.042810  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2079990544
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.831565
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6582 1.1492 0.0208 0.0030 0.3768 0.4876 0.2845 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6582 -1.1768    1.1492 -0.6446    0.0208 -0.8157    0.0030 -0.8288
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.41090    -5.08137     4.67048       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970345
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2894 0.0304 0.0043 0.4599 0.4803 0.3491 0.0031 0.0096 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2808    1.2894 -0.7371    0.0304 -0.7454    0.0043 -0.8348
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53252    -0.51779    -2.54503     4.07756       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970769
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6458 1.2903 0.0300 0.0041 0.4592 0.4829 0.3481 0.0031 0.0107 0.0107 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6458 -1.2757    1.2903 -0.7290    0.0300 -0.7640    0.0041 -0.8570
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.47159    -0.12133    -2.65319     4.12480       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.980999
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2716    1.3000 -0.7236    0.0305 -0.7560    0.0042 -0.8506
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21211    -0.19831    -2.30365     4.51577       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980690
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.2999 0.0306 0.0042 0.3446 0.4757 0.4797 0.0092 0.0051 0.0023 0.0025 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2706    1.2999 -0.7220    0.0306 -0.7568    0.0042 -0.8518
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46718    -2.13428    -2.33288       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.991809
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3103 0.0309 0.0043 0.3605 0.4666 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6460 -1.2665    1.3103 -0.7135    0.0309 -0.7654    0.0043 -0.8544
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83379    -1.50758    -2.32623       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987372
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6466 1.3056 0.0308 0.0043 0.3435 0.4810 0.4810 0.0086 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6466 -1.2764    1.3056 -0.7280    0.0308 -0.7626    0.0043 -0.8518
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.62180    -2.31637    -2.30540       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.981605
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6463 1.2999 0.0308 0.0043 0.3392 0.4790 0.4816 0.0093 0.0051 0.0023 0.0029 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6463 -1.2651    1.2999 -0.7179    0.0308 -0.7436    0.0043 -0.8411
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.73630    -2.30271    -2.43359       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982567
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3020 0.0307 0.0042 0.3445 0.4800 0.4773 0.0093 0.0052 0.0024 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2708    1.3020 -0.7215    0.0307 -0.7572    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49849    -2.31806    -2.18042       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983610
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6462 1.3025 0.0306 0.0043 0.3420 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6462 -1.2704    1.3025 -0.7221    0.0306 -0.7545    0.0043 -0.8494
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.63752    -2.31374    -2.32379       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982470
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3007 0.0307 0.0043 0.3399 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2623    1.3007 -0.7147    0.0307 -0.7419    0.0043 -0.8398
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71783    -2.32472    -2.39310       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984069
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6453 1.3037 0.0307 0.0042 0.4787 0.4792 0.3458 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6453 -1.2649    1.3037 -0.7147    0.0307 -0.7520    0.0042 -0.8473
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.22006    -0.05370    -2.24802     4.46807       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.985833
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3066 0.0307 0.0042 0.3509 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2584    1.3066 -0.7055    0.0307 -0.7472    0.0042 -0.8434
-:VZZ013: EFG INSIDE SPHERE  13 =     4.258523      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.891376285
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    168.724391329      0.000000000      0.000000000    168.724391329
-
-:1S 001: 1S                 -19.804561535 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     22.002068805      0.992708180     21.979662467      0.000000000
-
-:1S 002: 1S                 -19.740978071 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     36.142135475    -35.904955718     -4.133776908      0.000000000
-
-:1S 003: 1S                 -19.735372787 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     14.345146841     -1.308239282     14.285368314      0.000000000
-
-:1S 004: 1S                 -19.721530382 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      4.948012125      0.000000000      0.000000000     -4.948012125
-
-:1S 005: 1S                 -19.719662237 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     14.603038006      0.000000000      0.000000000    -14.603038006
-
-:1S 006: 1S                 -19.704979077 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      0.693037641      0.000000000      0.000000000      0.693037641
-
-:1S 007: 1S                 -19.721064094 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      5.441411378      0.000000000      0.000000000      5.441411378
-
-:1S 008: 1S                 -19.714133911 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.795317234      0.000000000      0.000000000     -6.795317234
-
-:1S 009: 1S                 -19.717605394 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.585670710      0.000000000      0.000000000     -0.585670710
-
-:1S 010: 1S                 -19.718114938 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.355250627      0.000000000      0.000000000     -4.355250627
-
-:1S 011: 1S                 -19.711110754 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.688757952     -3.620466337     -4.387959724      0.000000000
-
-:1S 012: 1S                 -19.709523707 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700183955 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975453
-:CINT Core integral, Spin Up atom    3      1.99975445
-:CINT Core integral, Spin Up atom    4      1.99975408
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975355
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975396
-:CINT Core integral, Spin Up atom   10      1.99975398
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975387
-:CINT Core integral, Spin Up atom   13      1.99975382
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.783688        0.000000      122.810370      127.594057
-:RTO002:   2        4.611830        0.000000      122.764813      127.376643
-:RTO003:   3        4.610665        0.000000      122.763463      127.374128
-:RTO004:   4        4.607689        0.000000      122.758725      127.366415
-:RTO005:   5        4.605491        0.000000      122.758368      127.363859
-:RTO006:   6        4.605336        0.000000      122.751327      127.356664
-:RTO007:   7        4.610550        0.000000      122.755435      127.365984
-:RTO008:   8        4.610318        0.000000      122.758112      127.368429
-:RTO009:   9        4.603658        0.000000      122.757232      127.360890
-:RTO010:  10        4.608396        0.000000      122.757405      127.365802
-:RTO011:  11        4.610178        0.000000      122.757867      127.368045
-:RTO012:  12        4.601070        0.000000      122.756207      127.357276
-:RTO013:  13        4.590542        0.000000      122.756454      127.346996
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4120294
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8313244
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9700990
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705243
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807526
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9804439
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9915614
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871256
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9813589
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9823198
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9833635
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9822237
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9838220
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9855853
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4303139
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8214774
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693418
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703415
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807858
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9814038
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9933890
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871985
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820439
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9836629
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834791
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825325
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9857109
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870445
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0117764
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0021909
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0019387
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0020757
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0022591
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0030408
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0021123
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0022697
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0025840
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0020982
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0021354
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0030306
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0025621
-
-:DIS  :  CHARGE DISTANCE       ( 0.0117764 for atom    1 spin 1)      0.0029144
-:BIG check (qbig,qrms,qtot)    0.393D-02   0.262D-02   0.291D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          10        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70036 DISTAN  1.727E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33985 DISTAN  5.756E-02 % 
- Step History
- 1  9.4503E-02  3.9153E-01  5.8294E-01  1.0000E+00
- 2  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 3  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 4  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 5  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 6  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 7  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 8  2.0000E-01  1.4427E+00  3.2936E-01  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    2
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   3.263228E+00   0.000000E+00   9.845836E-01   3.722589E+00   6.845550E+00   0.000000E+00
-   2   1.396648E+00   0.000000E+00   7.547786E-01   2.660883E+00   3.945936E+00   0.000000E+00
-   3   4.649300E-01   0.000000E+00   7.135349E-01   8.746440E-01   1.367198E+00   0.000000E+00
-   4   1.601698E-01   0.000000E+00   7.306735E-01   5.962391E-01   9.824073E-01   0.000000E+00
-   5   9.217028E-04   0.000000E+00   7.406338E-01   9.129199E-02   1.072889E-01   0.000000E+00
-   6   4.409351E-05   0.000000E+00   3.004863E-01   4.920213E-02   6.611869E-02   0.000000E+00
-   7   1.868715E-02   0.000000E+00   8.961710E-01   4.919679E-03   5.859737E-03   0.000000E+00
-   8   1.600639E-02   0.000000E+00   1.997735E-01   2.315729E-04   2.770350E-04   0.000000E+00
- 
-:INFO : <Y>/<S>   0.131D+01  0.114D+01
-:INFO :   Ratio Explained   5.999E-05
-Expected diagonalization  4.1248E+00  2.5000E-04
-:INFO :  Singular value   6.855E+00 Weight   1.000E+00 Projections   2.013E-02 -1.301E-02
-:INFO :  Singular value   3.950E+00 Weight   1.000E+00 Projections  -5.160E-02 -3.516E-02
-:INFO :  Singular value   1.368E+00 Weight   1.000E+00 Projections   2.717E-02 -3.656E-02
-:INFO :  Singular value   9.808E-01 Weight   1.000E+00 Projections  -1.229E-02 -5.102E-02
-:INFO :  Singular value   1.076E-01 Weight   1.000E+00 Projections   2.335E-02 -4.061E-02
-:INFO :  Singular value   6.590E-02 Weight   1.000E+00 Projections   3.316E-03 -2.968E-02
-:INFO :  Singular value   5.858E-03 Weight   9.982E-01 Projections  -3.739E-02 -3.496E-02
-:INFO :  Singular value   2.770E-04 Weight   5.511E-01 Projections   7.846E-02  5.450E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    18.10  1.455E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    17.88  1.491E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.246D+00  0.200D+00  0.582D+00  0.200D+00
-:DIRM :  MEMORY 8/8 RESCALE   7.65 RED 0.573 PRED 0.329 NEXT 0.258 COND 5.74E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       6.64
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 6.685E-03 |PRATT|= 6.213E-02 ANGLE=  31.2 DEGREES
-:DIRQ :  |MSR1|= 1.113E-02 |PRATT|= 7.738E-02 ANGLE=  42.0 DEGREES
-:DIR  :  |MSR1|= 1.298E-02 |PRATT|= 9.923E-02 ANGLE=  39.4 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4254967
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8222911
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9694751
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704613
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9809235
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9814318
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9932115
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873367
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820869
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9836102
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836295
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826298
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9855949
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870917
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22727304
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         32.268          0.000          0.000        -32.268 partial forces
-:FOR002:   2.ATOM         49.373        -49.278          3.064          0.000 partial forces
-:FOR003:   3.ATOM         10.712          0.528         10.699          0.000 partial forces
-:FOR004:   4.ATOM          6.979         -5.009         -4.859          0.000 partial forces
-:FOR005:   5.ATOM          3.426          0.000          0.000          3.426 partial forces
-:FOR006:   6.ATOM         36.454          0.000          0.000         36.454 partial forces
-:FOR007:   7.ATOM          1.750          0.000          0.000         -1.750 partial forces
-:FOR008:   8.ATOM          7.854          0.000          0.000         -7.854 partial forces
-:FOR009:   9.ATOM          5.119          0.000          0.000          5.119 partial forces
-:FOR010:  10.ATOM          1.097          0.000          0.000          1.097 partial forces
-:FOR011:  11.ATOM          1.500          0.000          0.000          1.500 partial forces
-:FOR012:  12.ATOM          4.028          2.652          3.032          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -16.134         27.945          0.000 partial forces
-:FCA002:   2.ATOM                       -49.278          3.064          0.000 partial forces
-:FCA003:   3.ATOM                         0.528         10.699          0.000 partial forces
-:FCA004:   4.ATOM                        -5.009         -4.859          0.000 partial forces
-:FCA005:   5.ATOM                         1.713          2.967          0.000 partial forces
-:FCA006:   6.ATOM                        18.227         31.570          0.000 partial forces
-:FCA007:   7.ATOM                        -1.750          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -3.927         -6.802          0.000 partial forces
-:FCA009:   9.ATOM                         5.119          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.549          0.950          0.000 partial forces
-:FCA011:  11.ATOM                         1.500          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         2.652          3.032          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -18.630077300    18.630077300     0.000000000 partial forces
-:FGL002:   2.ATOM               -56.900805437   -25.386050592     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.609774876    11.003414745     0.000000000 partial forces
-:FGL004:   4.ATOM                -5.783933855    -7.751411049     0.000000000 partial forces
-:FGL005:   5.ATOM                 1.977898295     3.955796591     0.000000000 partial forces
-:FGL006:   6.ATOM                21.046928779    42.093857559     0.000000000 partial forces
-:FGL007:   7.ATOM                -2.020941089    -1.010470545     0.000000000 partial forces
-:FGL008:   8.ATOM                -4.534449372    -9.068898743     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.911321509     2.955660755     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.633514576     1.267029152     0.000000000 partial forces
-:FGL011:  11.ATOM                 1.732078839     0.866039420     0.000000000 partial forces
-:FGL012:  12.ATOM                 3.062001787     4.563240674     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE012: 12. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11499E+01
-:EFG001:                        EFG         =     4.80424   *10**21  V / m**2
-                               V20  TOT/SRF=     4.16059     0.19639
-                               V22  TOT/SRF=     1.23463    -1.00441
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.16749    0.00000    0.00000       -1.16749    0.00000    0.00000
-              0.00000   -3.63675    0.00000        0.00000   -3.63675    0.00000
-              0.00000    0.00000    4.80424        0.00000    0.00000    4.80424
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.51398
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11749E+01
-:EFG002:                        EFG         =     2.20771   *10**21  V / m**2
-                               V20  TOT/SRF=     1.91193    -1.05313
-                               V22  TOT/SRF=     0.37043    -0.09670
-                               V22M TOT/SRF=    -0.55048    -0.04544
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.73343   -0.55048    0.00000       -0.44035    0.00000    0.00000
-             -0.55048   -1.47428    0.00000        0.00000   -1.76736    0.00000
-              0.00000    0.00000    2.20771        0.00000    0.00000    2.20771
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5324  0.0000
-                                     -0.5324  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        28.0
-
-:ETA002:                         ASYMM. ETA =     0.60108
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11715E+01
-:EFG003:                        EFG         =     2.29504   *10**21  V / m**2
-                               V20  TOT/SRF=     1.98756    -1.00643
-                               V22  TOT/SRF=     0.54779    -0.00434
-                               V22M TOT/SRF=    -0.09122     0.02190
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.59973   -0.09122    0.00000       -0.59218    0.00000    0.00000
-             -0.09122   -1.69531    0.00000        0.00000   -1.70286    0.00000
-              0.00000    0.00000    2.29504        0.00000    0.00000    2.29504
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0827  0.0000
-                                     -0.0827  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.7
-
-:ETA003:                         ASYMM. ETA =     0.48395
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11650E+01
-:EFG004:                        EFG         =     2.68833   *10**21  V / m**2
-                               V20  TOT/SRF=     2.32816    -0.99759
-                               V22  TOT/SRF=     0.03124    -0.01040
-                               V22M TOT/SRF=    -0.18239    -0.00043
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31292   -0.18239    0.00000       -1.15912    0.00000    0.00000
-             -0.18239   -1.37541    0.00000        0.00000   -1.52921    0.00000
-              0.00000    0.00000    2.68833        0.00000    0.00000    2.68833
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8433  0.0000
-                                     -0.8433  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13767
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11638E+01
-:EFG005:                        EFG         =     2.62100   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21179     0.50229
-                               V22  TOT/SRF=     1.92138    -0.86270
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.62100    0.00000    0.00000        2.62100    0.00000    0.00000
-              0.00000   -1.22176    0.00000        0.00000   -1.22176    0.00000
-              0.00000    0.00000   -1.39925        0.00000    0.00000   -1.39925
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06772
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11576E+01
-:EFG006:                        EFG         =     1.88360   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.15493     0.54008
-                               V22  TOT/SRF=     1.21680    -0.95411
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.88360    0.00000    0.00000        1.88360    0.00000    0.00000
-              0.00000   -0.55000    0.00000        0.00000   -0.55000    0.00000
-              0.00000    0.00000   -1.33360        0.00000    0.00000   -1.33360
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.41601
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11686E+01
-:EFG007:                        EFG         =     2.76840   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21396     0.48674
-                               V22  TOT/SRF=     2.06752    -0.88646
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.76840    0.00000    0.00000        2.76840    0.00000    0.00000
-              0.00000   -1.36663    0.00000        0.00000   -1.36663    0.00000
-              0.00000    0.00000   -1.40176        0.00000    0.00000   -1.40176
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01269
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11586E+01
-:EFG008:                        EFG         =     2.90377   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29883     0.50453
-                               V22  TOT/SRF=     2.15389    -0.84747
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90377    0.00000    0.00000        2.90377    0.00000    0.00000
-              0.00000   -1.40401    0.00000        0.00000   -1.40401    0.00000
-              0.00000    0.00000   -1.49976        0.00000    0.00000   -1.49976
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03298
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11633E+01
-:EFG009:                        EFG         =     2.64844   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09066     0.50183
-                               V22  TOT/SRF=     2.01875    -0.86432
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.64844    0.00000    0.00000        2.64844    0.00000    0.00000
-              0.00000   -1.38906    0.00000        0.00000   -1.38906    0.00000
-              0.00000    0.00000   -1.25938        0.00000    0.00000   -1.25938
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04896
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11634E+01
-:EFG010:                        EFG         =     2.80703   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21884     0.49615
-                               V22  TOT/SRF=     2.10333    -0.85732
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.80703    0.00000    0.00000        2.80703    0.00000    0.00000
-              0.00000   -1.39963    0.00000        0.00000   -1.39963    0.00000
-              0.00000    0.00000   -1.40739        0.00000    0.00000   -1.40739
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00276
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11561E+01
-:EFG011:                        EFG         =     2.89201   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.28728     0.48563
-                               V22  TOT/SRF=     2.14880    -0.85586
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.89201    0.00000    0.00000        2.89201    0.00000    0.00000
-              0.00000   -1.40559    0.00000        0.00000   -1.40559    0.00000
-              0.00000    0.00000   -1.48642        0.00000    0.00000   -1.48642
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02795
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11571E+01
-:EFG012:                        EFG         =     2.59868   *10**21  V / m**2
-                               V20  TOT/SRF=     2.25052    -1.00710
-                               V22  TOT/SRF=     0.02325     0.01027
-                               V22M TOT/SRF=    -0.04285     0.00517
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.27609   -0.04285    0.00000       -1.25059    0.00000    0.00000
-             -0.04285   -1.32259    0.00000        0.00000   -1.34809    0.00000
-              0.00000    0.00000    2.59868        0.00000    0.00000    2.59868
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5951  0.0000
-                                     -0.5951  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.8
-
-:ETA012:                         ASYMM. ETA =     0.03752
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11486E+01
-:EFG013:                        EFG         =     2.37025   *10**21  V / m**2
-                               V20  TOT/SRF=     2.05270    -1.02457
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.18513    0.00000    0.00000       -1.18513    0.00000    0.00000
-              0.00000   -1.18513    0.00000        0.00000   -1.18513    0.00000
-              0.00000    0.00000    2.37025        0.00000    0.00000    2.37025
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    194.578109800      0.000000000      0.000000000   -194.578109800
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     54.769180905    -52.322974314    -16.185472990      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.464641645     35.266210188     15.356532025      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     18.357307150     -3.886383067    -17.941202648      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      8.792554039      0.000000000      0.000000000      8.792554039
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.231302360      0.000000000      0.000000000     48.231302360
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      3.468902404      0.000000000      0.000000000     -3.468902404
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     14.402294890      0.000000000      0.000000000    -14.402294890
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.452705788      0.000000000      0.000000000     11.452705788
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.358614177      0.000000000      0.000000000      1.358614177
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      5.926726756      0.000000000      0.000000000      5.926726756
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      9.006907452      5.543475503      7.098891547      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8682893E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8682893E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7873736E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7873736E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7875374E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7875374E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7834178E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7834178E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7861943E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7861943E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8115476E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8115476E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7859991E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7859991E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7852435E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7852435E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7880486E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7880486E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7857308E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7857308E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7856063E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7856063E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7922902E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7922902E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7945253E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7945253E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.31550087   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69329   0.12964
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83269  -2.69329  -1.13940 v5,v5c,v5x  -0.03014   0.12964  -0.15978
-:VZERY:v0,v0c,v0x  -0.17517   0.00000  -0.17517 v5,v5c,v5x  -0.17517   0.00000  -0.17517
-:VZERX:v0,v0c,v0x  -0.27603  -0.08297  -0.19306 v5,v5c,v5x  -0.11922   0.04142  -0.16064
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1770
-             APW+lo
-:E1_0001: E( 1)=   -0.6450
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2810
-             APW+lo
-:E1_0002: E( 1)=   -0.7370
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7140
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2650
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2700
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2620
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2650
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4080
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2580
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6639661   -1.6009100   -1.6009100   -1.5961947   -1.5961947
-:EIG00006:      -1.5950950   -1.5628366   -1.4622555   -1.4613487   -1.4613487
-:EIG00011:      -1.4548446   -1.4548446   -1.4310469   -1.3945074   -1.3945074
-:EIG00016:      -1.3929350   -1.3865273   -1.3865273   -1.3282002   -1.2341337
-:EIG00021:      -1.2324828   -1.2324828   -1.2289588   -1.2289588   -1.1862549
-:EIG00026:      -1.1570531   -1.1568251   -1.1568251   -1.1367950   -1.1367950
-:EIG00031:      -1.0988115   -1.0576783   -1.0566512   -1.0566512   -1.0362127
-:EIG00036:      -1.0362127   -0.9590090   -0.8802183   -0.8802183   -0.8801791
-:EIG00041:      -0.8736278   -0.8736278   -0.8670274   -0.8655585   -0.8628824
-:EIG00046:      -0.8628824   -0.8280362   -0.8280362   -0.7739601   -0.7621758
- 
-:EIG00051:      -0.7583753   -0.7566182   -0.7566182   -0.7291195   -0.7291195
-:EIG00056:      -0.7129824   -0.6841880   -0.6841880   -0.6803328   -0.6803328
-:EIG00061:      -0.6800186   -0.6696128   -0.6685961   -0.6685961   -0.6650221
-:EIG00066:      -0.6650221   -0.6649506   -0.6646960   -0.6623280   -0.6623280
-:EIG00071:      -0.6465777   -0.5837085   -0.5837085   -0.5424694   -0.5357680
-:EIG00076:      -0.5357680   -0.5319977   -0.5254505   -0.5242286   -0.5242286
-:EIG00081:      -0.5214917   -0.5214917   -0.5121624   -0.4976048   -0.4564492
-:EIG00086:      -0.4564492   -0.4560151   -0.4546163   -0.4546163   -0.4332281
-:EIG00091:      -0.4332281   -0.3955195   -0.3073118   -0.3073118   -0.3070024
-:EIG00096:      -0.3055504   -0.3055504   -0.2208585   -0.1937184   -0.1937184
- 
-:EIG00101:      -0.0998387   -0.0982947   -0.0982947   -0.0905492   -0.0905492
-:EIG00106:      -0.0371996    0.0423314    0.0423314    0.0471512    0.0491248
-:EIG00111:       0.0527368    0.0527368    0.1021818    0.1092709    0.1097782
-:EIG00116:       0.1412963    0.1412963    0.1413670    0.1442237    0.1442237
-:EIG00121:       0.1535829    0.1725079    0.1795781    0.1795781    0.1858053
-:EIG00126:       0.1858053    0.1891238    0.1983378    0.1986249    0.1986249
-:EIG00131:       0.2001936    0.2001936    0.2013663    0.2045133    0.2064741
-:EIG00136:       0.2064741    0.2075796    0.2075796    0.2091564    0.2136564
-:EIG00141:       0.2826185    0.2841057    0.2847157    0.2847157    0.2854253
-:EIG00146:       0.2854253    0.3070588    0.3079184    0.3079184    0.3102503
- 
-:EIG00151:       0.3102503    0.3131199    0.3253339    0.3308805    0.3315474
-:EIG00156:       0.3315474    0.3334093    0.3334093    0.3385819    0.3396604
-:EIG00161:       0.3396604    0.3404444    0.3435310    0.3468318    0.3468318
-:EIG00166:       0.3672492    0.3874441    0.3893377    0.3896945    0.3896945
-:EIG00171:       0.3898599    0.3898599    0.3931035    0.3996761    0.3996761
-:EIG00176:       0.4014133    0.4014133    0.4016221    0.4028935    0.4062438
-:EIG00181:       0.4062438    0.4067853    0.4103685    0.4103685    0.4249375
-:EIG00186:       0.4264802    0.4264802    0.4282593    0.4282593    0.4287750
-:EIG00191:       0.4343622    0.4343622    0.4348577    0.4348577    0.4352236
-:EIG00196:       0.4392173    0.4421180    0.4502848    0.4502848    0.4621535
- 
-:EIG00201:       0.4621535    0.4657498    0.4657498    0.4660056    0.4738740
-:EIG00206:       0.4738740    0.4742123    0.4742418    0.4742418    0.4752178
-:EIG00211:       0.4821988    0.4825128    0.4825128    0.4850983    0.4850983
-:EIG00216:       0.4878160    0.4878160    0.4878190    0.4881362    0.4881362
-:EIG00221:       0.4886123    0.4889047    0.4960264    0.4978464    0.4978464
-:EIG00226:       0.4994364    0.4995527    0.4995527    0.5005308    0.5005308
-:EIG00231:       0.5021183    0.5025784    0.5025784    0.5067118    0.5577786
-:EIG00236:       0.5697903    0.5716982    0.5716982    0.5724395    0.5724784
-:EIG00241:       0.5724784    0.5941886    0.5967653    0.5974991    0.5974991
-:EIG00246:       0.5990064    0.5990064    0.6000630    0.6017500    0.6017500
- 
-:EIG00251:       0.6055347    0.6055347    0.6059162    0.6069526    0.6073906
-:EIG00256:       0.6191560    0.6191560    0.6195145    0.6195606    0.6195944
-:EIG00261:       0.6195944    0.6245748    0.6266534    0.6266534    0.6310013
-:EIG00266:       0.6314649    0.6314649    0.6328381    0.6361204    0.6361204
-:EIG00271:       0.6472128    0.6474688    0.6474688    0.6513287    0.6513287
-:EIG00276:       0.6518470    0.6524389    0.6524389    0.6668951    0.6749393
-:EIG00281:       0.6749393    0.6753025    0.6753025    0.6755299    0.6764212
-:EIG00286:       0.6821187    0.6872022    0.6872022    0.6883615    0.6883615
-:EIG00291:       0.6892232    0.6898712    0.6898712    0.6923886    0.6938241
-:EIG00296:       0.6938241    0.6959037    0.7003355    0.7004158    0.7009572
- 
-:EIG00301:       0.7014570    0.7014570    0.7023897    0.7023897    0.7061396
-:EIG00306:       0.7125604    0.7132203    0.7132203    0.7147226    0.7148842
-:EIG00311:       0.7148842    0.7177074    0.7177074    0.7182578    0.7182786
-:EIG00316:       0.7182786    0.7190184    0.7190184    0.7246076    0.7673826
-:EIG00321:       0.7678042    0.7678042    0.7689997    0.7692293    0.7692293
-:EIG00326:       0.7748865    0.7754307    0.7769679    0.7769679    0.7781639
-:EIG00331:       0.7781639    0.7784510    0.7853044    0.7870533    0.7880963
-:EIG00336:       0.7880963    0.7882782    0.7882782    0.7890160    0.7890160
-:EIG00341:       0.7895811    0.7897949    0.7899917    0.7899917    0.8004435
-:EIG00346:       0.8082941    0.8082941    0.8083207    0.8092318    0.8092318
- 
-:EIG00351:       0.8102018    0.8102018    0.8104793    0.8112295    0.8114977
-:EIG00356:       0.8114977    0.8149603    0.8149603    0.8371019    0.8552249
-:EIG00361:       0.8590751    0.8590751    0.8630498    0.8630498    0.8632021
-:EIG00366:       0.8637430    0.8639478    0.8639478    0.8652686    0.8652686
-:EIG00371:       0.8692607    0.8692607    0.8695800    0.8720750    0.8757072
-:EIG00376:       0.8757072    0.8771518    0.8771518    0.8783867    0.8784521
-:EIG00381:       0.8785875    0.8802527    0.8808219    0.8808219    0.8821208
-:EIG00386:       0.8827033    0.8827033    0.9020306    0.9020306    0.9030622
-:EIG00391:       0.9030622    0.9035314    0.9035314    0.9039818    0.9041388
-:EIG00396:       0.9049441    0.9056108    0.9056108    0.9082310    0.9083961
- 
-:EIG00401:       0.9089333    0.9089333    0.9114551    0.9114551    0.9117763
-:EIG00406:       0.9208495    0.9208495    0.9228874    0.9279350    0.9279350
-:EIG00411:       0.9287645    0.9291167    0.9291167    0.9518574    0.9579607
-:EIG00416:       0.9579607    0.9583998    0.9587502    0.9590121    0.9590121
-:EIG00421:       0.9605829    0.9605829    0.9635183    0.9700755    0.9700755
-:EIG00426:       0.9805864    0.9805864    0.9806856    0.9810595    0.9839409
-:EIG00431:       0.9839409    0.9940832    0.9957389    0.9963391    0.9965110
-:EIG00436:       0.9965110    0.9975586    0.9975586    0.9988660    0.9996733
-:EIG00441:       0.9996733    1.0020079    1.0020079    1.0045379    1.0117465
-:EIG00446:       1.0118099    1.0118099    1.0137220    1.0137220    1.0165925
- 
-:EIG00451:       1.0224513    1.0224513    1.0243030    1.0277879    1.0328449
-:EIG00456:       1.0328449    1.0341759    1.0341759    1.0351768    1.0351768
-:EIG00461:       1.0357166    1.0372617    1.0381938    1.0409242    1.0409242
-:EIG00466:       1.0467729    1.0467729    1.0498863    1.0583829    1.0616729
-:EIG00471:       1.0616729    1.0617466    1.0627355    1.0627355    1.0644420
-:EIG00476:       1.0644420    1.0644881    1.0715099    1.0715099    1.0808273
-:EIG00481:       1.0976473    1.1300638    1.1303080    1.1303080    1.1341651
-:EIG00486:       1.1341651    1.1498857    1.1529286    1.1529286    1.1560397
-:EIG00491:       1.1568381    1.1568381    1.1572526    1.1585012    1.1585012
-:EIG00496:       1.1595202    1.1595202    1.1668236    1.1758397    1.1825296
- 
-:EIG00501:       1.1842881    1.1842881    1.1849009    1.1855420    1.1855420
-:EIG00506:       1.1893507    1.1939493    1.2000630    1.2000630    1.2016653
-:EIG00511:       1.2041488    1.2041488    1.2084652    1.2084652    1.2095745
-:EIG00516:       1.2095745    1.2097680    1.2122628    1.2129106    1.2135661
-:EIG00521:       1.2135661    1.2148817    1.2149778    1.2149778    1.2153050
-:EIG00526:       1.2153050    1.2166883    1.2166883    1.2191713    1.2232854
-:EIG00531:       1.2232854    1.2238127    1.2240323    1.2274554    1.2278394
-:EIG00536:       1.2278394    1.2292266    1.2292266    1.2316244    1.2381703
-:EIG00541:       1.2381703    1.2396416    1.2405790    1.2408652    1.2409425
-:EIG00546:       1.2409425    1.2414014    1.2414014    1.2416617    1.2416617
- 
-:EIG00551:       1.2419395    1.2432025    1.2434169    1.2434169    1.2509250
-:EIG00556:       1.2509250    1.2544909    1.2590346    1.2715449    1.2715449
-:EIG00561:       1.2731909    1.2746201    1.2746201    1.2777137    1.2782095
-:EIG00566:       1.2782095    1.2807856    1.2813013    1.2813013    1.2825955
-:EIG00571:       1.2958867    1.2971666    1.2976764    1.2976764    1.2998703
-:EIG00576:       1.2998703    1.3019134    1.3019134    1.3048141    1.3156607
-:EIG00581:       1.3162012    1.3162012    1.3173258    1.3197621    1.3197621
-:EIG00586:       1.3228924    1.3228924    1.3247533    1.3247533    1.3252857
-:EIG00591:       1.3267548    1.3272347    1.3272347    1.3316849    1.3346551
-:EIG00596:       1.3362305    1.3362305    1.3481776    1.3482710    1.3482710
- 
-:EIG00601:       1.3486437    1.3489519    1.3489519    1.3497946    1.3497946
-:EIG00606:       1.3502923    1.3502923    1.3507704    1.3507704    1.3514028
-:EIG00611:       1.3587448    1.3587448    1.3596787    1.3603370    1.3626871
-:EIG00616:       1.3626871    1.3634630    1.3648994    1.3713061    1.3713600
-:EIG00621:       1.3713600    1.3724054    1.3724054    1.3735572    1.3735572
-:EIG00626:       1.3744481    1.3763416    1.3763416    1.3777411    1.3780056
-:EIG00631:       1.3781005    1.3781005    1.3793721    1.3820519    1.3820519
-:EIG00636:       1.3824052    1.3847442    1.3847442    1.3848583    1.3849102
-:EIG00641:       1.3849102    1.3849568    1.3852597    1.3852597    1.3911104
-:EIG00646:       1.3968119    1.3968119    1.3976313    1.4169917    1.4172892
- 
-:EIG00651:       1.4174386    1.4174386    1.4202644    1.4268096    1.4268096
-:EIG00656:       1.4275991    1.4275991    1.4323585    1.4323585    1.4330113
-:EIG00661:       1.4349607    1.4349607    1.4356171    1.4357531    1.4357531
-:EIG00666:       1.4372221    1.4376641    1.4422606    1.4446343    1.4446343
-:EIG00671:       1.4481919    1.4510993    1.4510993    1.4515562    1.4515562
-:EIG00676:       1.4536094    1.4538532    1.4538532    1.4620951    1.4620951
-:EIG00681:       1.4634736    1.4651539    1.4703779    1.4703779    1.4725393
-:EIG00686:       1.4738026    1.4738026    1.4740801    1.4740801    1.4743345
-:EIG00691:       1.4761440    1.4798480    1.4798480    1.4810231    1.4907901
-:EIG00696:       1.4907901    1.4910045    1.4929537    1.4929537    1.4966556
- 
-:EIG00701:       1.4966613    1.4966613    1.4995224    1.5025721    1.5025721
-:EIG00706:       1.5047703    1.5050872    1.5050872    1.5056259    1.5059573
-:EIG00711:       1.5059573    1.5066413    1.5070595    1.5070595    1.5072648
-:EIG00716:       1.5072648    1.5073907    1.5252636    1.5252636    1.5256340
-:EIG00721:       1.5260917    1.5260917    1.5261084    1.5279370    1.5279370
-:EIG00726:       1.5307137    1.5418758    1.5418758    1.5429296    1.5478520
-:EIG00731:       1.5551626    1.5551626    1.5561430    1.5568085    1.5568085
-:EIG00736:       1.5591848    1.5594781    1.5695014    1.5695014    1.5727748
-:EIG00741:       1.5727748    1.5752048    1.5752048    1.5764619    1.5773300
-:EIG00746:       1.5773300    1.5774732    1.5778776    1.5778776    1.5781499
- 
-:EIG00751:       1.5823276    1.5837898    1.5847409    1.5847409    1.5849767
-:EIG00756:       1.5862997    1.5862997    1.5888877    1.5970568    1.6009458
-:EIG00761:       1.6009458    1.6040643    1.6043659    1.6043659    1.6053852
-:EIG00766:       1.6054681    1.6054681    1.6068905    1.6092075    1.6092075
-:EIG00771:       1.6100634    1.6100634    1.6110934    1.6167297    1.6185066
-:EIG00776:       1.6185066    1.6296935    1.6351620    1.6351620    1.6390655
-:EIG00781:       1.6390655    1.6405223    1.6405829    1.6425369    1.6425369
-:EIG00786:       1.6487628    1.6489352    1.6489352    1.6495195    1.6510242
-:EIG00791:       1.6510242    1.6517261    1.6518895    1.6518895    1.6524445
-:EIG00796:       1.6537541    1.6537541    1.6540941    1.6540941    1.6556579
- 
-:EIG00801:       1.6592039    1.6602670    1.6602670    1.6619611    1.6619611
-:EIG00806:       1.6626306    1.6631505    1.6632228    1.6632228    1.6644109
-:EIG00811:       1.6644109    1.6649263    1.6651575    1.6651575    1.6681593
-:EIG00816:       1.6721951    1.6770894    1.6770894    1.6790031    1.6926255
-:EIG00821:       1.6977511    1.6979110    1.6979110    1.6984249    1.6984249
-:EIG00826:       1.6994179    1.6994179    1.7022093    1.7022093    1.7034052
-:EIG00831:       1.7050368    1.7250521    1.7259757    1.7259757    1.7262715
-:EIG00836:       1.7262715    1.7298319    1.7395768    1.7553401    1.7553401
-:EIG00841:       1.7553969    1.7568292    1.7568292    1.7581912    1.7581912
-:EIG00846:       1.7586838    1.7596635    1.7596635    1.7608278    1.7608278
- 
-:EIG00851:       1.7614346    1.7632630    1.7690438    1.7690438    1.7712533
-:EIG00856:       1.7721769    1.7721769    1.7750455    1.7761900    1.7761900
-:EIG00861:       1.7810970    1.7864721    1.7870001    1.7875113    1.7875113
-:EIG00866:       1.7875854    1.7875854    1.7885558    1.7891361    1.7891361
-:EIG00871:       1.7892404    1.7892404    1.7899216    1.7904744    1.7904744
-:EIG00876:       1.7945276    1.7945276    1.7957674    1.7957674    1.7966492
-:EIG00881:       1.7979109    1.8012369    1.8013469    1.8013469    1.8078413
-:EIG00886:       1.8123230    1.8293568    1.8293568    1.8296418    1.8300992
-:EIG00891:       1.8300992    1.8336222    1.8377455    1.8377455    1.8383032
-:EIG00896:       1.8395182    1.8395182    1.8450193    1.8450193    1.8456900
- 
-:EIG00901:       1.8491785    1.8528421    1.8528421    1.8589864    1.8625967
-:EIG00906:       1.8625967    1.8684806    1.8684806    1.8714062    1.8718553
-:EIG00911:       1.8719862    1.8719862    1.8730730    1.8730730    1.8815694
-:EIG00916:       1.8868476    1.8868476    1.8894588    1.8898427    1.8898427
-:EIG00921:       1.8941730    1.8963345    1.8963345    1.9015264    1.9015264
-:EIG00926:       1.9036368    1.9039881    1.9039917    1.9039917    1.9047804
-:EIG00931:       1.9052432    1.9052432    1.9066568    1.9114983    1.9114983
-:EIG00936:       1.9120512    1.9217489    1.9217489    1.9246009    1.9254217
-:EIG00941:       1.9255084    1.9255084    1.9261079    1.9261079    1.9282346
-:EIG00946:       1.9282346    1.9288287    1.9313145    1.9398153    1.9398153
- 
-:EIG00951:       1.9399039    1.9411414    1.9411414    1.9447384    1.9447384
-:EIG00956:       1.9463394    1.9472721    1.9472721    1.9473507    1.9489758
-:EIG00961:       1.9532444    1.9532444    1.9538573    1.9543143    1.9543143
-:EIG00966:       1.9562166    1.9562166    1.9563204    1.9574352    1.9578199
-:EIG00971:       1.9578199    1.9578244    1.9614223    1.9633078    1.9642547
-:EIG00976:       1.9642547    1.9656211    1.9666031    1.9666031    1.9682513
-:EIG00981:       1.9685024    1.9685024    1.9693089    1.9703339    1.9703339
-:EIG00986:       1.9705973    1.9713846    1.9713846    1.9741519    1.9741519
-:EIG00991:       1.9750904    1.9750904    1.9769351    1.9769351    1.9773927
-:EIG00996:       1.9819520    1.9823065    1.9890277    1.9890277    1.9922970
- 
-:EIG01001:       1.9965986    1.9965986    1.9982354    1.9982354    2.0089845
-:EIG01006:       2.0089845    2.0094229    2.0097840    2.0184133    2.0221515
-:EIG01011:       2.0221515    2.0231103    2.0233808    2.0235361    2.0235361
-:EIG01016:       2.0240876    2.0250546    2.0250546    2.0268699    2.0268699
-:EIG01021:       2.0358231    2.0450343    2.0450343    2.0465815    2.0475922
-:EIG01026:       2.0475922    2.0476704    2.0482066    2.0487892    2.0488293
-:EIG01031:       2.0488293    2.0511669    2.0511669    2.0521100    2.0530930
-:EIG01036:       2.0530930    2.0549036    2.0549036    2.0583328    2.0583328
-:EIG01041:       2.0595966    2.0617974    2.0619471    2.0619471    2.0631311
-:EIG01046:       2.0631311    2.0645281    2.0646289    2.0656790    2.0656790
- 
-:EIG01051:       2.0723436    2.0728265    2.0728265    2.0745347    2.0745347
-:EIG01056:       2.0747080    2.0928289    2.0938248    2.0938248    2.0974898
-:EIG01061:       2.0997164    2.0997164    2.1065889    2.1088939    2.1088939
-:EIG01066:       2.1099118    2.1107122    2.1107122    2.1107854    2.1113246
-:EIG01071:       2.1119690    2.1119690    2.1161875    2.1161875    2.1169313
-:EIG01076:       2.1170754    2.1170754    2.1178375    2.1178375    2.1181183
-:EIG01081:       2.1219101    2.1222099    2.1222099    2.1229209    2.1229209
-:EIG01086:       2.1236764    2.1280704    2.1402893    2.1402893    2.1508143
-:EIG01091:       2.1508143    2.1511736    2.1520208    2.1520208    2.1536111
-:EIG01096:       2.1539928    2.1541002    2.1569993    2.1569993    2.1599869
- 
-:EIG01101:       2.1602167    2.1602167    2.1624777    2.1624777    2.1628705
-:EIG01106:       2.1628705    2.1634395    2.1635395    2.1635395    2.1635761
-:EIG01111:       2.1638657    2.1652522    2.1652522    2.1658435    2.1658435
-:EIG01116:       2.1705992    2.1706760    2.1707089    2.1707228    2.1707228
-:EIG01121:       2.1723668    2.1723668    2.1759333    2.1766418    2.1766418
-:EIG01126:       2.1820743    2.1846024    2.1846857    2.1846857    2.1859099
-:EIG01131:       2.1862429    2.1865070    2.1865070    2.1868916    2.1868916
-:EIG01136:       2.1875789    2.1875789    2.1882015    2.1882015    2.1905904
-:EIG01141:       2.1912489    2.1931808    2.1931808    2.1985562    2.2001876
-:EIG01146:       2.2007847    2.2007847    2.2023210    2.2023210    2.2029245
- 
-:EIG01151:       2.2069695    2.2083208    2.2083208    2.2088349    2.2089341
-:EIG01156:       2.2089341    2.2091184    2.2091184    2.2103006    2.2103006
-:EIG01161:       2.2103658    2.2113744    2.2118735    2.2119315    2.2119315
-:EIG01166:       2.2128366    2.2140474    2.2140474    2.2150833    2.2170781
-:EIG01171:       2.2170781    2.2175076    2.2187636    2.2187636    2.2204959
-:EIG01176:       2.2204959    2.2205446    2.2210946    2.2210946    2.2216181
-:EIG01181:       2.2221399    2.2221399    2.2226574    2.2226574    2.2235840
-:EIG01186:       2.2250838    2.2255177    2.2255177    2.2289472    2.2314271
-:EIG01191:       2.2430221    2.2432725    2.2432725    2.2440379    2.2440379
-:EIG01196:       2.2445735    2.2446252    2.2446252    2.2494978    2.2494978
- 
-:EIG01201:       2.2503432    2.2528512    2.2528512    2.2544631    2.2562817
-:EIG01206:       2.2562817    2.2572141    2.2578654    2.2607159    2.2607159
-:EIG01211:       2.2723412    2.2723412    2.2723536    2.2746207    2.2746207
-:EIG01216:       2.2750753    2.2936961    2.3054723    2.3054723    2.3068655
-:EIG01221:       2.3106016    2.3106016    2.3373526    2.3411923    2.3411923
-:EIG01226:       2.3437318    2.3437318    2.3443232    2.3470350    2.3484724
-:EIG01231:       2.3494684    2.3494684    2.3516055    2.3516055    2.3520559
-:EIG01236:       2.3545778    2.3559905    2.3559905    2.3567556    2.3567556
-:EIG01241:       2.3606324    2.3796065    2.3796065    2.3797153    2.3812671
-:EIG01246:       2.3812671    2.3872511    2.3948024    2.3948024    2.3951815
- 
-:EIG01251:       2.3959019    2.3959019    2.3969407    2.3969407    2.3986098
-:EIG01256:       2.3991467    2.3991467    2.3991864    2.3996218    2.4001149
-:EIG01261:       2.4004155    2.4004155    2.4022139    2.4022139    2.4049788
-:EIG01266:       2.4049788    2.4098396    2.4101286    2.4101286    2.4127528
-:EIG01271:       2.4130445    2.4130445    2.4138154    2.4139277    2.4139277
-:EIG01276:       2.4146032    2.4161575    2.4161575    2.4173306    2.4180389
-:EIG01281:       2.4180389    2.4181885    2.4189959    2.4189959    2.4201289
-:EIG01286:       2.4201289    2.4202271    2.4211504    2.4211504    2.4218726
-:EIG01291:       2.4218726    2.4230134    2.4243913    2.4281754    2.4281754
-:EIG01296:       2.4323730    2.4361944    2.4405596    2.4410366    2.4410366
- 
-:EIG01301:       2.4414873    2.4426819    2.4426819    2.4429357    2.4429357
-:EIG01306:       2.4438404    2.4438404    2.4454540    2.4511262    2.4511262
-:EIG01311:       2.4526498    2.4526498    2.4526599    2.4544658    2.4564780
-:EIG01316:       2.4564780    2.4608248    2.4621048    2.4623498    2.4623498
-:EIG01321:       2.4667971    2.4680749    2.4680749    2.4692781    2.4692781
-:EIG01326:       2.4697719    2.4716437    2.4716437    2.4730198    2.4730198
-:EIG01331:       2.4733008    2.4760447    2.4760447    2.4780806    2.4807669
-:EIG01336:       2.4834315    2.4834315    2.4844551    2.4889595    2.4909958
-:EIG01341:       2.4909958    2.4913818    2.4913818    2.4973688
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454616   -0.398680  2.00000000
-:BAN00090:  90   -0.437236   -0.396620  2.00000000
-:BAN00091:  91   -0.433228   -0.390699  2.00000000
-:BAN00092:  92   -0.395519   -0.369449  2.00000000
-:BAN00093:  93   -0.382850   -0.307312  2.00000000
-:BAN00094:  94   -0.382358   -0.307312  2.00000000
-:BAN00095:  95   -0.375688   -0.307002  2.00000000
-:BAN00096:  96   -0.339915   -0.299657  2.00000000
-:BAN00097:  97   -0.305550   -0.268281  2.00000000
-:BAN00098:  98   -0.221556   -0.204984  1.89890246
-:BAN00099:  99   -0.205498   -0.193718  0.10109754
-:BAN00100: 100   -0.197905   -0.193718  0.00000000
-:BAN00101: 101   -0.156175   -0.099839  0.00000000
-:BAN00102: 102   -0.099176   -0.071401  0.00000000
-:BAN00103: 103   -0.098295   -0.058371  0.00000000
-:BAN00104: 104   -0.090549   -0.042745  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2054545244
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828278
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1463 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1463 -0.6430    0.0208 -0.8143    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.44858    -5.09981     4.65123       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970063
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2797    1.2893 -0.7359    0.0303 -0.7444    0.0043 -0.8339
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53482    -0.50903    -2.55038     4.08519       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970749
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6458 1.2903 0.0300 0.0041 0.4593 0.4829 0.3481 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6458 -1.2752    1.2903 -0.7285    0.0300 -0.7634    0.0041 -0.8565
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48173    -0.12216    -2.64812     4.12985       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981004
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2715    1.3000 -0.7235    0.0305 -0.7558    0.0042 -0.8505
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21197    -0.19362    -2.30312     4.51511       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980875
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0306 0.0042 0.3447 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2706    1.3002 -0.7219    0.0306 -0.7566    0.0042 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46510    -2.13421    -2.33090       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.991990
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3105 0.0309 0.0043 0.3604 0.4671 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2660    1.3105 -0.7130    0.0309 -0.7646    0.0043 -0.8538
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83966    -1.51867    -2.32100       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987327
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4810 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2760    1.3056 -0.7276    0.0308 -0.7622    0.0043 -0.8515
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61854    -2.31691    -2.30163       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.981905
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2653    1.3002 -0.7180    0.0308 -0.7435    0.0043 -0.8411
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.73116    -2.29579    -2.43535       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982824
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3022 0.0307 0.0042 0.3445 0.4800 0.4776 0.0093 0.0052 0.0025 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2708    1.3022 -0.7214    0.0307 -0.7569    0.0042 -0.8524
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49809    -2.31554    -2.18253       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983652
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3420 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2703    1.3025 -0.7220    0.0307 -0.7543    0.0043 -0.8493
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.63148    -2.31098    -2.32049       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982616
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3008 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2627    1.3008 -0.7150    0.0307 -0.7420    0.0043 -0.8400
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71310    -2.32288    -2.39023       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984637
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3041 0.0307 0.0042 0.4789 0.4793 0.3461 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2652    1.3041 -0.7149    0.0307 -0.7520    0.0042 -0.8474
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21696    -0.05240    -2.24190     4.45883       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986127
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3512 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2587    1.3071 -0.7058    0.0307 -0.7474    0.0042 -0.8438
-:VZZ013: EFG INSIDE SPHERE  13 =     4.248004      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.826760056
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    165.708070118      0.000000000      0.000000000    165.708070118
-
-:1S 001: 1S                 -19.800782727 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.124590222      1.805279641     21.047310456      0.000000000
-
-:1S 002: 1S                 -19.739324836 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.694955771    -35.437214410     -4.281787288      0.000000000
-
-:1S 003: 1S                 -19.734446590 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.963619523     -1.213089203     13.910826171      0.000000000
-
-:1S 004: 1S                 -19.721037837 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.042158866      0.000000000      0.000000000     -5.042158866
-
-:1S 005: 1S                 -19.719350418 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.689549968      0.000000000      0.000000000    -13.689549968
-
-:1S 006: 1S                 -19.704416385 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.055556324      0.000000000      0.000000000      1.055556324
-
-:1S 007: 1S                 -19.720235051 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      5.866520594      0.000000000      0.000000000      5.866520594
-
-:1S 008: 1S                 -19.714017264 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.635039740      0.000000000      0.000000000     -6.635039740
-
-:1S 009: 1S                 -19.717397657 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.475261109      0.000000000      0.000000000     -0.475261109
-
-:1S 010: 1S                 -19.717620297 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.387213280      0.000000000      0.000000000     -4.387213280
-
-:1S 011: 1S                 -19.711121260 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.467960885     -3.413108632     -4.271918271      0.000000000
-
-:1S 012: 1S                 -19.709752695 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700230842 Ry
-:CINT Core integral, Spin Up atom    1      1.99975927
-:CINT Core integral, Spin Up atom    2      1.99975450
-:CINT Core integral, Spin Up atom    3      1.99975443
-:CINT Core integral, Spin Up atom    4      1.99975406
-:CINT Core integral, Spin Up atom    5      1.99975403
-:CINT Core integral, Spin Up atom    6      1.99975354
-:CINT Core integral, Spin Up atom    7      1.99975383
-:CINT Core integral, Spin Up atom    8      1.99975402
-:CINT Core integral, Spin Up atom    9      1.99975395
-:CINT Core integral, Spin Up atom   10      1.99975396
-:CINT Core integral, Spin Up atom   11      1.99975399
-:CINT Core integral, Spin Up atom   12      1.99975386
-:CINT Core integral, Spin Up atom   13      1.99975380
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778511        0.000000      122.809240      127.587751
-:RTO002:   2        4.611232        0.000000      122.764123      127.375356
-:RTO003:   3        4.610439        0.000000      122.762744      127.373183
-:RTO004:   4        4.607472        0.000000      122.758002      127.365474
-:RTO005:   5        4.605552        0.000000      122.757740      127.363292
-:RTO006:   6        4.605913        0.000000      122.750941      127.356854
-:RTO007:   7        4.610194        0.000000      122.754709      127.364903
-:RTO008:   8        4.610484        0.000000      122.757481      127.367966
-:RTO009:   9        4.603987        0.000000      122.756687      127.360674
-:RTO010:  10        4.608070        0.000000      122.756662      127.364732
-:RTO011:  11        4.610091        0.000000      122.757173      127.367264
-:RTO012:  12        4.601566        0.000000      122.755727      127.357293
-:RTO013:  13        4.590443        0.000000      122.755808      127.346250
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4167606
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8280370
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698181
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705032
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807573
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806283
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9917439
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9870809
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9816592
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9825770
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834073
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9823692
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9843906
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9858802
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98796
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4254967
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8222911
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9694751
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704613
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9809235
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9814318
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9932115
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873367
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820869
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9836102
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836295
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826298
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9855949
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870917
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0067962
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0016963
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0016137
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0017677
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0019545
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0025255
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0018235
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0018868
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0021538
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0018109
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0018207
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0023105
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0022233
-
-:DIS  :  CHARGE DISTANCE       ( 0.0067962 for atom    1 spin 1)      0.0022218
-:BIG check (qbig,qrms,qtot)    0.227D-02   0.178D-02   0.222D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          11        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70057 DISTAN  1.304E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.34000 DISTAN  4.382E-02 % 
- Step History
- 1  1.2387E-01  5.0219E-01  7.5121E-01  1.0000E+00
- 2  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 3  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 4  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 5  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 6  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 7  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 8  2.0000E-01  5.7253E-01  2.5770E-01  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    3
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.845883E+00   0.000000E+00   7.730543E-01   3.545480E+00   6.143747E+00   0.000000E+00
-   2   1.189349E+00   0.000000E+00   7.359089E-01   2.614580E+00   3.579550E+00   0.000000E+00
-   3   4.970610E-01   0.000000E+00   7.465774E-01   1.361090E+00   2.309380E+00   0.000000E+00
-   4   1.724156E-01   0.000000E+00   7.316243E-01   2.805461E-01   4.783722E-01   0.000000E+00
-   5   1.841835E-02   0.000000E+00   3.174942E-01   3.880885E-04   1.292093E-01   0.000000E+00
-   6   9.478466E-03   7.876388E-03   9.292425E-01   1.894321E-02   4.722832E-04   0.000000E+00
-   7   9.478466E-03  -7.876388E-03   2.048773E-01   5.128854E-02   3.140642E-02   0.000000E+00
-   8   8.038750E-05   0.000000E+00   3.033854E-01   1.276842E-01   7.002649E-02   0.000000E+00
- 
-:INFO : <Y>/<S>   0.142D+01  0.125D+01
-:INFO :   Ratio Explained   2.912E-04
-Expected diagonalization  5.1118E+00  2.5000E-04
-:INFO :  Singular value   6.154E+00 Weight   1.000E+00 Projections   2.775E-02 -1.546E-02
-:INFO :  Singular value   3.595E+00 Weight   1.000E+00 Projections   1.664E-02 -3.480E-02
-:INFO :  Singular value   2.305E+00 Weight   1.000E+00 Projections  -1.516E-01 -1.685E-02
-:INFO :  Singular value   4.787E-01 Weight   1.000E+00 Projections   1.299E-01  1.831E-03
-:INFO :  Singular value   1.318E-01 Weight   1.000E+00 Projections  -4.397E-02  5.183E-02
-:INFO :  Singular value   6.974E-02 Weight   1.000E+00 Projections  -3.596E-02  6.582E-03
-:INFO :  Singular value   3.077E-02 Weight   9.999E-01 Projections   1.615E-01 -1.551E-01
-:INFO :  Singular value   4.723E-04 Weight   7.811E-01 Projections  -6.640E-02 -2.146E-01
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    23.00  1.480E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    25.52  1.366E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.255D+00  0.200D+00  0.739D+00  0.200D+00
-:DIRM :  MEMORY 8/8 RESCALE   8.55 RED 0.758 PRED 0.258 NEXT 0.203 COND 3.60E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       1.97
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.453E-02 |PRATT|= 5.241E-02 ANGLE=  31.9 DEGREES
-:DIRQ :  |MSR1|= 1.735E-02 |PRATT|= 5.891E-02 ANGLE=  34.0 DEGREES
-:DIR  :  |MSR1|= 2.263E-02 |PRATT|= 7.885E-02 ANGLE=  33.2 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.200  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4259588
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8222865
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9695163
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705868
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9810107
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813840
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9927994
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874178
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9821270
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834395
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837564
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827132
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854119
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9871163
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22711246
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         28.870          0.000          0.000        -28.870 partial forces
-:FOR002:   2.ATOM         50.751        -50.518          4.862          0.000 partial forces
-:FOR003:   3.ATOM         11.076         -0.171         11.075          0.000 partial forces
-:FOR004:   4.ATOM          6.500         -5.099         -4.030          0.000 partial forces
-:FOR005:   5.ATOM          3.750          0.000          0.000          3.750 partial forces
-:FOR006:   6.ATOM         34.542          0.000          0.000         34.542 partial forces
-:FOR007:   7.ATOM          2.413          0.000          0.000         -2.413 partial forces
-:FOR008:   8.ATOM          8.536          0.000          0.000         -8.536 partial forces
-:FOR009:   9.ATOM          4.818          0.000          0.000          4.818 partial forces
-:FOR010:  10.ATOM          0.883          0.000          0.000          0.883 partial forces
-:FOR011:  11.ATOM          1.540          0.000          0.000          1.540 partial forces
-:FOR012:  12.ATOM          3.540          2.130          2.827          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -14.435         25.002          0.000 partial forces
-:FCA002:   2.ATOM                       -50.518          4.862          0.000 partial forces
-:FCA003:   3.ATOM                        -0.171         11.075          0.000 partial forces
-:FCA004:   4.ATOM                        -5.099         -4.030          0.000 partial forces
-:FCA005:   5.ATOM                         1.875          3.248          0.000 partial forces
-:FCA006:   6.ATOM                        17.271         29.914          0.000 partial forces
-:FCA007:   7.ATOM                        -2.413          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.268         -7.392          0.000 partial forces
-:FCA009:   9.ATOM                         4.818          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.442          0.765          0.000 partial forces
-:FCA011:  11.ATOM                         1.540          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         2.130          2.827          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -16.668125182    16.668125182     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.332809237   -24.304567152     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.197458667    10.976015403     0.000000000 partial forces
-:FGL004:   4.ATOM                -5.888363376    -6.974558165     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.165291663     4.330583325     0.000000000 partial forces
-:FGL006:   6.ATOM                19.942690042    39.885380084     0.000000000 partial forces
-:FGL007:   7.ATOM                -2.786692018    -1.393346009     0.000000000 partial forces
-:FGL008:   8.ATOM                -4.928131588    -9.856263175     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.562961579     2.781480790     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.510004132     1.020008263     0.000000000 partial forces
-:FGL011:  11.ATOM                 1.777677040     0.888838520     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.459935773     4.056941162     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE013: 13. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11483E+01
-:EFG001:                        EFG         =     4.71136   *10**21  V / m**2
-                               V20  TOT/SRF=     4.08015     0.18893
-                               V22  TOT/SRF=     1.26672    -1.00135
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.08896    0.00000    0.00000       -1.08896    0.00000    0.00000
-              0.00000   -3.62240    0.00000        0.00000   -3.62240    0.00000
-              0.00000    0.00000    4.71136        0.00000    0.00000    4.71136
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53773
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11745E+01
-:EFG002:                        EFG         =     2.22212   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92442    -1.05179
-                               V22  TOT/SRF=     0.37039    -0.09768
-                               V22M TOT/SRF=    -0.54061    -0.04417
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74067   -0.54061    0.00000       -0.45573    0.00000    0.00000
-             -0.54061   -1.48145    0.00000        0.00000   -1.76639    0.00000
-              0.00000    0.00000    2.22212        0.00000    0.00000    2.22212
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5271  0.0000
-                                     -0.5271  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.8
-
-:ETA002:                         ASYMM. ETA =     0.58982
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11712E+01
-:EFG003:                        EFG         =     2.31230   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00251    -1.00501
-                               V22  TOT/SRF=     0.53949    -0.00501
-                               V22M TOT/SRF=    -0.09198     0.02156
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61666   -0.09198    0.00000       -0.60887    0.00000    0.00000
-             -0.09198   -1.69564    0.00000        0.00000   -1.70343    0.00000
-              0.00000    0.00000    2.31230        0.00000    0.00000    2.31230
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0846  0.0000
-                                     -0.0846  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47336
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11651E+01
-:EFG004:                        EFG         =     2.69509   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33402    -0.99701
-                               V22  TOT/SRF=     0.03148    -0.01037
-                               V22M TOT/SRF=    -0.18025    -0.00007
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31607   -0.18025    0.00000       -1.16456    0.00000    0.00000
-             -0.18025   -1.37903    0.00000        0.00000   -1.53053    0.00000
-              0.00000    0.00000    2.69509        0.00000    0.00000    2.69509
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8405  0.0000
-                                     -0.8405  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.0
-
-:ETA004:                         ASYMM. ETA =     0.13579
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11640E+01
-:EFG005:                        EFG         =     2.63355   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21626     0.50187
-                               V22  TOT/SRF=     1.93134    -0.86166
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63355    0.00000    0.00000        2.63355    0.00000    0.00000
-              0.00000   -1.22913    0.00000        0.00000   -1.22913    0.00000
-              0.00000    0.00000   -1.40442        0.00000    0.00000   -1.40442
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06656
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11578E+01
-:EFG006:                        EFG         =     1.91098   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16146     0.53887
-                               V22  TOT/SRF=     1.24041    -0.95175
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.91098    0.00000    0.00000        1.91098    0.00000    0.00000
-              0.00000   -0.56983    0.00000        0.00000   -0.56983    0.00000
-              0.00000    0.00000   -1.34114        0.00000    0.00000   -1.34114
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40362
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11685E+01
-:EFG007:                        EFG         =     2.77324   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21506     0.48692
-                               V22  TOT/SRF=     2.07173    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77324    0.00000    0.00000        2.77324    0.00000    0.00000
-              0.00000   -1.37021    0.00000        0.00000   -1.37021    0.00000
-              0.00000    0.00000   -1.40303        0.00000    0.00000   -1.40303
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01183
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11590E+01
-:EFG008:                        EFG         =     2.91036   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30330     0.50429
-                               V22  TOT/SRF=     2.15791    -0.84709
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91036    0.00000    0.00000        2.91036    0.00000    0.00000
-              0.00000   -1.40545    0.00000        0.00000   -1.40545    0.00000
-              0.00000    0.00000   -1.50492        0.00000    0.00000   -1.50492
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03418
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11637E+01
-:EFG009:                        EFG         =     2.66304   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09803     0.50114
-                               V22  TOT/SRF=     2.02909    -0.86312
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66304    0.00000    0.00000        2.66304    0.00000    0.00000
-              0.00000   -1.39514    0.00000        0.00000   -1.39514    0.00000
-              0.00000    0.00000   -1.26790        0.00000    0.00000   -1.26790
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04778
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11636E+01
-:EFG010:                        EFG         =     2.81040   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22002     0.49604
-                               V22  TOT/SRF=     2.10602    -0.85716
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81040    0.00000    0.00000        2.81040    0.00000    0.00000
-              0.00000   -1.40165    0.00000        0.00000   -1.40165    0.00000
-              0.00000    0.00000   -1.40876        0.00000    0.00000   -1.40876
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00253
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11565E+01
-:EFG011:                        EFG         =     2.89701   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.28853     0.48535
-                               V22  TOT/SRF=     2.15308    -0.85566
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.89701    0.00000    0.00000        2.89701    0.00000    0.00000
-              0.00000   -1.40914    0.00000        0.00000   -1.40914    0.00000
-              0.00000    0.00000   -1.48786        0.00000    0.00000   -1.48786
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02717
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61137   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26152    -1.00594
-                               V22  TOT/SRF=     0.02290     0.01012
-                               V22M TOT/SRF=    -0.04226     0.00493
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28278   -0.04226    0.00000       -1.25762    0.00000    0.00000
-             -0.04226   -1.32859    0.00000        0.00000   -1.35376    0.00000
-              0.00000    0.00000    2.61137        0.00000    0.00000    2.61137
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5955  0.0000
-                                     -0.5955  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.8
-
-:ETA012:                         ASYMM. ETA =     0.03682
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38196   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06284    -1.02351
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19098    0.00000    0.00000       -1.19098    0.00000    0.00000
-              0.00000   -1.19098    0.00000        0.00000   -1.19098    0.00000
-              0.00000    0.00000    2.38196        0.00000    0.00000    2.38196
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    184.657860099      0.000000000      0.000000000   -184.657860099
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     54.519201517    -52.327453370    -15.302972191      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     37.631104199     34.612518687     14.767313682      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.342387338     -4.138662987    -16.841314298      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      8.973377773      0.000000000      0.000000000      8.973377773
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.558238020      0.000000000      0.000000000     47.558238020
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      3.974349166      0.000000000      0.000000000     -3.974349166
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.367290072      0.000000000      0.000000000    -15.367290072
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.160451277      0.000000000      0.000000000     11.160451277
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      0.973581792      0.000000000      0.000000000      0.973581792
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.332015934      0.000000000      0.000000000      6.332015934
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.618959763      4.995837148      7.023395090      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8704888E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8704888E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7895071E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7895071E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7892437E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7892437E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7853440E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7853440E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7880609E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7880609E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8132744E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8132744E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7879784E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7879784E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7871373E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7871373E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7899091E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7899091E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7876169E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7876169E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7874247E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7874247E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7941832E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7941832E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7963956E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7963956E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.30346214   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69320   0.12964
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83268  -2.69320  -1.13948 v5,v5c,v5x  -0.01741   0.12964  -0.14705
-:VZERY:v0,v0c,v0x  -0.17544   0.00000  -0.17544 v5,v5c,v5x  -0.17544   0.00000  -0.17544
-:VZERX:v0,v0c,v0x  -0.27570  -0.08308  -0.19262 v5,v5c,v5x  -0.12014   0.04151  -0.16165
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2650
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2700
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2650
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4055
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6640651   -1.6008518   -1.6008518   -1.5963251   -1.5963251
-:EIG00006:      -1.5954121   -1.5626458   -1.4622248   -1.4614256   -1.4614256
-:EIG00011:      -1.4549004   -1.4549004   -1.4311714   -1.3945054   -1.3945054
-:EIG00016:      -1.3930619   -1.3865371   -1.3865371   -1.3280254   -1.2341222
-:EIG00021:      -1.2325835   -1.2325835   -1.2289147   -1.2289147   -1.1863865
-:EIG00026:      -1.1570912   -1.1568634   -1.1568634   -1.1368332   -1.1368332
-:EIG00031:      -1.0987582   -1.0577998   -1.0566949   -1.0566949   -1.0361385
-:EIG00036:      -1.0361385   -0.9587574   -0.8802241   -0.8802241   -0.8800996
-:EIG00041:      -0.8736973   -0.8736973   -0.8671802   -0.8655584   -0.8629584
-:EIG00046:      -0.8629584   -0.8280423   -0.8280423   -0.7738630   -0.7623057
- 
-:EIG00051:      -0.7584450   -0.7565439   -0.7565439   -0.7291862   -0.7291862
-:EIG00056:      -0.7129195   -0.6841883   -0.6841883   -0.6804824   -0.6804824
-:EIG00061:      -0.6803444   -0.6694474   -0.6685332   -0.6685332   -0.6651924
-:EIG00066:      -0.6651924   -0.6651141   -0.6648252   -0.6623418   -0.6623418
-:EIG00071:      -0.6464101   -0.5837534   -0.5837534   -0.5423994   -0.5358505
-:EIG00076:      -0.5358505   -0.5321341   -0.5254680   -0.5243598   -0.5243598
-:EIG00081:      -0.5215323   -0.5215323   -0.5105836   -0.4977343   -0.4564787
-:EIG00086:      -0.4564787   -0.4561851   -0.4546588   -0.4546588   -0.4332979
-:EIG00091:      -0.4332979   -0.3954254   -0.3073855   -0.3073855   -0.3070507
-:EIG00096:      -0.3055661   -0.3055661   -0.2207306   -0.1920580   -0.1920580
- 
-:EIG00101:      -0.0998862   -0.0984321   -0.0984321   -0.0905000   -0.0905000
-:EIG00106:      -0.0371932    0.0422432    0.0422432    0.0469735    0.0490122
-:EIG00111:       0.0527759    0.0527759    0.1019879    0.1091742    0.1094385
-:EIG00116:       0.1411033    0.1411568    0.1411568    0.1441869    0.1441869
-:EIG00121:       0.1536397    0.1724899    0.1794505    0.1794505    0.1858509
-:EIG00126:       0.1858509    0.1886102    0.1977295    0.1983684    0.1983684
-:EIG00131:       0.2001601    0.2001601    0.2012027    0.2038711    0.2063672
-:EIG00136:       0.2063672    0.2072112    0.2072112    0.2088006    0.2134307
-:EIG00141:       0.2821277    0.2825712    0.2842980    0.2842980    0.2852010
-:EIG00146:       0.2852010    0.3067532    0.3077826    0.3077826    0.3100823
- 
-:EIG00151:       0.3100823    0.3130825    0.3254377    0.3308206    0.3314444
-:EIG00156:       0.3314444    0.3333056    0.3333056    0.3384531    0.3394941
-:EIG00161:       0.3394941    0.3403398    0.3433588    0.3468824    0.3468824
-:EIG00166:       0.3671723    0.3869429    0.3893535    0.3894550    0.3894550
-:EIG00171:       0.3896231    0.3896231    0.3928327    0.3995035    0.3995035
-:EIG00176:       0.4008888    0.4008888    0.4012481    0.4027309    0.4061434
-:EIG00181:       0.4061434    0.4067311    0.4102004    0.4102004    0.4248957
-:EIG00186:       0.4263858    0.4263858    0.4282045    0.4282045    0.4287062
-:EIG00191:       0.4341723    0.4341723    0.4346628    0.4346628    0.4348968
-:EIG00196:       0.4391361    0.4421268    0.4505242    0.4505242    0.4620600
- 
-:EIG00201:       0.4620600    0.4657242    0.4657259    0.4657259    0.4730454
-:EIG00206:       0.4730454    0.4737145    0.4737145    0.4743730    0.4744329
-:EIG00211:       0.4810971    0.4822304    0.4822304    0.4850471    0.4850471
-:EIG00216:       0.4875845    0.4875845    0.4876010    0.4880002    0.4880002
-:EIG00221:       0.4882782    0.4886186    0.4960676    0.4974956    0.4974956
-:EIG00226:       0.4990117    0.4990515    0.4990515    0.5004339    0.5004339
-:EIG00231:       0.5019229    0.5023902    0.5023902    0.5064584    0.5572323
-:EIG00236:       0.5690600    0.5712859    0.5712859    0.5717847    0.5719291
-:EIG00241:       0.5719291    0.5942142    0.5968895    0.5973007    0.5973007
-:EIG00246:       0.5987867    0.5987867    0.5999194    0.6015678    0.6015678
- 
-:EIG00251:       0.6053493    0.6053493    0.6058900    0.6068712    0.6072578
-:EIG00256:       0.6188809    0.6188809    0.6194021    0.6194069    0.6194345
-:EIG00261:       0.6194345    0.6243239    0.6268196    0.6268196    0.6308726
-:EIG00266:       0.6314531    0.6314531    0.6328129    0.6359099    0.6359099
-:EIG00271:       0.6465814    0.6475699    0.6475699    0.6507026    0.6507026
-:EIG00276:       0.6511224    0.6522995    0.6522995    0.6666313    0.6745851
-:EIG00281:       0.6745851    0.6748064    0.6748064    0.6757436    0.6757805
-:EIG00286:       0.6821657    0.6871516    0.6871516    0.6882986    0.6882986
-:EIG00291:       0.6891315    0.6897919    0.6897919    0.6922705    0.6936739
-:EIG00296:       0.6936739    0.6957607    0.7003019    0.7003568    0.7010411
- 
-:EIG00301:       0.7013143    0.7013143    0.7023869    0.7023869    0.7061073
-:EIG00306:       0.7122244    0.7132980    0.7132980    0.7145923    0.7147168
-:EIG00311:       0.7147168    0.7175171    0.7175171    0.7179810    0.7183663
-:EIG00316:       0.7183663    0.7188268    0.7188268    0.7246173    0.7670736
-:EIG00321:       0.7675122    0.7675122    0.7687600    0.7688555    0.7688555
-:EIG00326:       0.7748858    0.7752525    0.7768750    0.7768750    0.7781163
-:EIG00331:       0.7781163    0.7784550    0.7844438    0.7867043    0.7877113
-:EIG00336:       0.7877113    0.7879476    0.7879476    0.7887928    0.7887928
-:EIG00341:       0.7892267    0.7894854    0.7896713    0.7896713    0.8001416
-:EIG00346:       0.8077550    0.8085635    0.8085635    0.8088049    0.8088049
- 
-:EIG00351:       0.8097071    0.8097071    0.8098292    0.8101032    0.8110097
-:EIG00356:       0.8110097    0.8144899    0.8144899    0.8368383    0.8549732
-:EIG00361:       0.8590595    0.8590595    0.8626635    0.8626635    0.8631205
-:EIG00366:       0.8634901    0.8635465    0.8635465    0.8651889    0.8651889
-:EIG00371:       0.8692006    0.8692006    0.8694827    0.8720207    0.8758371
-:EIG00376:       0.8758371    0.8771390    0.8771390    0.8779818    0.8780711
-:EIG00381:       0.8784374    0.8799418    0.8804601    0.8804601    0.8821484
-:EIG00386:       0.8825931    0.8825931    0.9019443    0.9019443    0.9029614
-:EIG00391:       0.9029614    0.9030832    0.9030832    0.9037167    0.9037474
-:EIG00396:       0.9048982    0.9053034    0.9053034    0.9071830    0.9077683
- 
-:EIG00401:       0.9085648    0.9085648    0.9110285    0.9110285    0.9115193
-:EIG00406:       0.9210766    0.9210766    0.9224720    0.9276964    0.9276964
-:EIG00411:       0.9281974    0.9292557    0.9292557    0.9514856    0.9575817
-:EIG00416:       0.9575817    0.9583707    0.9583987    0.9587937    0.9587937
-:EIG00421:       0.9604843    0.9604843    0.9632945    0.9699303    0.9699303
-:EIG00426:       0.9802983    0.9803422    0.9803422    0.9807117    0.9834856
-:EIG00431:       0.9834856    0.9939772    0.9954870    0.9964034    0.9964034
-:EIG00436:       0.9964049    0.9974599    0.9974599    0.9981689    0.9992916
-:EIG00441:       0.9992916    1.0017259    1.0017259    1.0043737    1.0116374
-:EIG00446:       1.0116374    1.0117027    1.0136158    1.0136158    1.0164489
- 
-:EIG00451:       1.0221998    1.0221998    1.0241433    1.0271707    1.0324568
-:EIG00456:       1.0324568    1.0330717    1.0330717    1.0348872    1.0350140
-:EIG00461:       1.0350140    1.0367962    1.0369367    1.0407821    1.0407821
-:EIG00466:       1.0464679    1.0464679    1.0498045    1.0580789    1.0613102
-:EIG00471:       1.0613102    1.0613384    1.0625521    1.0625521    1.0643923
-:EIG00476:       1.0643923    1.0644079    1.0714173    1.0714173    1.0807887
-:EIG00481:       1.0976851    1.1298364    1.1299843    1.1299843    1.1340954
-:EIG00486:       1.1340954    1.1496536    1.1527962    1.1527962    1.1559746
-:EIG00491:       1.1565342    1.1565342    1.1574687    1.1583967    1.1583967
-:EIG00496:       1.1595291    1.1595291    1.1664302    1.1756520    1.1823215
- 
-:EIG00501:       1.1839128    1.1839128    1.1846153    1.1849589    1.1849589
-:EIG00506:       1.1889015    1.1940140    1.1996010    1.1996010    1.2012630
-:EIG00511:       1.2039297    1.2039297    1.2083054    1.2083054    1.2094818
-:EIG00516:       1.2094818    1.2094926    1.2120746    1.2125232    1.2133449
-:EIG00521:       1.2133449    1.2147502    1.2149035    1.2149035    1.2152146
-:EIG00526:       1.2152146    1.2166091    1.2166091    1.2187521    1.2233538
-:EIG00531:       1.2233538    1.2238114    1.2242881    1.2273578    1.2274889
-:EIG00536:       1.2274889    1.2288444    1.2288444    1.2311959    1.2379688
-:EIG00541:       1.2379688    1.2392176    1.2402582    1.2404944    1.2406424
-:EIG00546:       1.2406424    1.2411507    1.2411507    1.2413432    1.2413432
- 
-:EIG00551:       1.2417787    1.2431633    1.2434499    1.2434499    1.2510057
-:EIG00556:       1.2510057    1.2545654    1.2588001    1.2713595    1.2713595
-:EIG00561:       1.2730149    1.2741364    1.2741364    1.2774344    1.2780654
-:EIG00566:       1.2780654    1.2800472    1.2809468    1.2809468    1.2822675
-:EIG00571:       1.2948012    1.2959861    1.2970302    1.2970302    1.2996870
-:EIG00576:       1.2996870    1.3018060    1.3018060    1.3039664    1.3155481
-:EIG00581:       1.3160351    1.3160351    1.3171333    1.3196986    1.3196986
-:EIG00586:       1.3227609    1.3227609    1.3243373    1.3243373    1.3249997
-:EIG00591:       1.3265412    1.3270876    1.3270876    1.3314559    1.3344385
-:EIG00596:       1.3362020    1.3362020    1.3477729    1.3481496    1.3482101
- 
-:EIG00601:       1.3482101    1.3489128    1.3489128    1.3496116    1.3496116
-:EIG00606:       1.3501018    1.3501018    1.3508748    1.3508748    1.3511887
-:EIG00611:       1.3585370    1.3585370    1.3591985    1.3605551    1.3625013
-:EIG00616:       1.3625013    1.3633625    1.3647255    1.3708713    1.3708713
-:EIG00621:       1.3709915    1.3721127    1.3721127    1.3730541    1.3730541
-:EIG00626:       1.3741067    1.3758746    1.3758746    1.3772134    1.3773561
-:EIG00631:       1.3781374    1.3781374    1.3791604    1.3819595    1.3819595
-:EIG00636:       1.3820090    1.3841303    1.3841303    1.3842481    1.3842481
-:EIG00641:       1.3846140    1.3849848    1.3850419    1.3850419    1.3905486
-:EIG00646:       1.3966724    1.3966724    1.3974809    1.4168194    1.4172418
- 
-:EIG00651:       1.4172418    1.4174265    1.4203170    1.4266381    1.4266381
-:EIG00656:       1.4275472    1.4275472    1.4322476    1.4322476    1.4328105
-:EIG00661:       1.4346892    1.4346892    1.4353302    1.4353302    1.4356066
-:EIG00666:       1.4370893    1.4373762    1.4422565    1.4446661    1.4446661
-:EIG00671:       1.4477665    1.4510424    1.4510424    1.4513118    1.4513118
-:EIG00676:       1.4532739    1.4532739    1.4536752    1.4620159    1.4620159
-:EIG00681:       1.4628690    1.4652359    1.4698714    1.4698714    1.4721977
-:EIG00686:       1.4736119    1.4736119    1.4738506    1.4738506    1.4741633
-:EIG00691:       1.4756594    1.4798693    1.4798693    1.4806202    1.4904634
-:EIG00696:       1.4906853    1.4906853    1.4926783    1.4926783    1.4966029
- 
-:EIG00701:       1.4966029    1.4966079    1.4988462    1.5023532    1.5023532
-:EIG00706:       1.5043983    1.5043983    1.5045466    1.5051222    1.5056498
-:EIG00711:       1.5056498    1.5067952    1.5067952    1.5068254    1.5070814
-:EIG00716:       1.5070814    1.5073508    1.5246875    1.5246875    1.5258695
-:EIG00721:       1.5258695    1.5259214    1.5260252    1.5278441    1.5278441
-:EIG00726:       1.5302231    1.5417158    1.5417158    1.5426708    1.5475339
-:EIG00731:       1.5549699    1.5549699    1.5551601    1.5564298    1.5564298
-:EIG00736:       1.5584703    1.5592398    1.5693922    1.5693922    1.5727075
-:EIG00741:       1.5727075    1.5750030    1.5750030    1.5763172    1.5772216
-:EIG00746:       1.5772216    1.5774021    1.5776921    1.5776921    1.5778218
- 
-:EIG00751:       1.5821568    1.5831913    1.5843766    1.5843766    1.5846457
-:EIG00756:       1.5861530    1.5861530    1.5888784    1.5966236    1.6007313
-:EIG00761:       1.6007313    1.6039344    1.6041006    1.6041006    1.6052505
-:EIG00766:       1.6052505    1.6053326    1.6067665    1.6090348    1.6090348
-:EIG00771:       1.6099972    1.6099972    1.6108964    1.6166462    1.6182783
-:EIG00776:       1.6182783    1.6295713    1.6350962    1.6350962    1.6387960
-:EIG00781:       1.6387960    1.6401121    1.6403139    1.6420662    1.6420662
-:EIG00786:       1.6484579    1.6485374    1.6485374    1.6493050    1.6507333
-:EIG00791:       1.6507333    1.6513852    1.6516365    1.6516365    1.6523168
-:EIG00796:       1.6532677    1.6532677    1.6539415    1.6539415    1.6552236
- 
-:EIG00801:       1.6590530    1.6600768    1.6600768    1.6615108    1.6615108
-:EIG00806:       1.6623590    1.6628264    1.6628264    1.6630122    1.6641913
-:EIG00811:       1.6641913    1.6647546    1.6648606    1.6648606    1.6680491
-:EIG00816:       1.6720816    1.6768884    1.6768884    1.6790104    1.6925953
-:EIG00821:       1.6968845    1.6975740    1.6975740    1.6979087    1.6979087
-:EIG00826:       1.6990562    1.6990562    1.7020040    1.7020040    1.7034142
-:EIG00831:       1.7044090    1.7245004    1.7256225    1.7256225    1.7259383
-:EIG00836:       1.7259383    1.7300133    1.7391522    1.7551463    1.7553515
-:EIG00841:       1.7553515    1.7564071    1.7564071    1.7581528    1.7581528
-:EIG00846:       1.7583114    1.7596239    1.7596239    1.7605786    1.7605786
- 
-:EIG00851:       1.7611048    1.7634091    1.7687566    1.7687566    1.7710189
-:EIG00856:       1.7718836    1.7718836    1.7746969    1.7759857    1.7759857
-:EIG00861:       1.7807632    1.7862820    1.7868030    1.7871175    1.7871175
-:EIG00866:       1.7871898    1.7871898    1.7880953    1.7889175    1.7889175
-:EIG00871:       1.7890547    1.7890547    1.7893487    1.7903537    1.7903537
-:EIG00876:       1.7943135    1.7943135    1.7954488    1.7954488    1.7966160
-:EIG00881:       1.7976550    1.8014158    1.8014445    1.8014445    1.8077234
-:EIG00886:       1.8122779    1.8290390    1.8290390    1.8291226    1.8297700
-:EIG00891:       1.8297700    1.8333305    1.8374772    1.8374772    1.8380593
-:EIG00896:       1.8394475    1.8394475    1.8448568    1.8448568    1.8455291
- 
-:EIG00901:       1.8491922    1.8528631    1.8528631    1.8585664    1.8624617
-:EIG00906:       1.8624617    1.8683099    1.8683099    1.8710861    1.8716325
-:EIG00911:       1.8717731    1.8717731    1.8728656    1.8728656    1.8815612
-:EIG00916:       1.8867821    1.8867821    1.8894314    1.8897773    1.8897773
-:EIG00921:       1.8936868    1.8960143    1.8960143    1.9015266    1.9015266
-:EIG00926:       1.9032658    1.9039021    1.9039021    1.9040076    1.9040110
-:EIG00931:       1.9040110    1.9049294    1.9065844    1.9107915    1.9107915
-:EIG00936:       1.9112706    1.9216127    1.9216127    1.9244065    1.9251652
-:EIG00941:       1.9253157    1.9253157    1.9258599    1.9258599    1.9282011
-:EIG00946:       1.9282011    1.9286229    1.9313323    1.9396536    1.9396536
- 
-:EIG00951:       1.9397096    1.9410459    1.9410459    1.9446482    1.9446482
-:EIG00956:       1.9461019    1.9472496    1.9472496    1.9474152    1.9489069
-:EIG00961:       1.9527838    1.9527838    1.9536114    1.9536707    1.9536707
-:EIG00966:       1.9559219    1.9560171    1.9560171    1.9572543    1.9576634
-:EIG00971:       1.9576685    1.9576685    1.9607867    1.9627721    1.9637203
-:EIG00976:       1.9637203    1.9653055    1.9660661    1.9660661    1.9677102
-:EIG00981:       1.9680732    1.9680732    1.9691527    1.9700249    1.9700249
-:EIG00986:       1.9704603    1.9710779    1.9710779    1.9741345    1.9741345
-:EIG00991:       1.9744761    1.9744761    1.9764459    1.9764459    1.9768409
-:EIG00996:       1.9816088    1.9820384    1.9889238    1.9889238    1.9922561
- 
-:EIG01001:       1.9964478    1.9964478    1.9979906    1.9979906    2.0090240
-:EIG01006:       2.0090240    2.0091371    2.0097824    2.0181066    2.0215561
-:EIG01011:       2.0215561    2.0225962    2.0227052    2.0232510    2.0234329
-:EIG01016:       2.0234329    2.0246435    2.0246435    2.0264573    2.0264573
-:EIG01021:       2.0351525    2.0450566    2.0450566    2.0464647    2.0475979
-:EIG01026:       2.0476275    2.0476275    2.0481496    2.0486951    2.0487559
-:EIG01031:       2.0487559    2.0509144    2.0509144    2.0517234    2.0530799
-:EIG01036:       2.0530799    2.0546301    2.0546301    2.0584073    2.0584073
-:EIG01041:       2.0592921    2.0611843    2.0617051    2.0617051    2.0624826
-:EIG01046:       2.0624826    2.0643975    2.0645896    2.0650829    2.0650829
- 
-:EIG01051:       2.0717102    2.0724260    2.0724260    2.0742623    2.0742902
-:EIG01056:       2.0742902    2.0923852    2.0934122    2.0934122    2.0972240
-:EIG01061:       2.0995912    2.0995912    2.1066595    2.1086865    2.1086865
-:EIG01066:       2.1095344    2.1103987    2.1103987    2.1105631    2.1112172
-:EIG01071:       2.1118661    2.1118661    2.1159731    2.1159731    2.1166914
-:EIG01076:       2.1170375    2.1170375    2.1175997    2.1175997    2.1179901
-:EIG01081:       2.1215859    2.1219257    2.1219257    2.1228467    2.1228467
-:EIG01086:       2.1230911    2.1277126    2.1402041    2.1402041    2.1504575
-:EIG01091:       2.1504575    2.1508515    2.1518081    2.1518081    2.1536294
-:EIG01096:       2.1536442    2.1539110    2.1568000    2.1568000    2.1596354
- 
-:EIG01101:       2.1596354    2.1597731    2.1621538    2.1621538    2.1626507
-:EIG01106:       2.1626507    2.1631317    2.1631574    2.1631574    2.1634513
-:EIG01111:       2.1635349    2.1650717    2.1650717    2.1655215    2.1655215
-:EIG01116:       2.1702036    2.1703038    2.1704629    2.1704629    2.1705539
-:EIG01121:       2.1723015    2.1723015    2.1757523    2.1764723    2.1764723
-:EIG01126:       2.1820442    2.1839164    2.1839164    2.1841380    2.1854785
-:EIG01131:       2.1859500    2.1862774    2.1862774    2.1866659    2.1866659
-:EIG01136:       2.1873765    2.1873765    2.1877302    2.1877302    2.1902604
-:EIG01141:       2.1911194    2.1928487    2.1928487    2.1984052    2.2000419
-:EIG01146:       2.2005919    2.2005919    2.2022871    2.2022871    2.2026573
- 
-:EIG01151:       2.2068125    2.2080890    2.2080890    2.2083305    2.2087173
-:EIG01156:       2.2087173    2.2089251    2.2089251    2.2100436    2.2100436
-:EIG01161:       2.2101576    2.2113644    2.2116612    2.2116612    2.2118282
-:EIG01166:       2.2128024    2.2138110    2.2138110    2.2151217    2.2168322
-:EIG01171:       2.2168322    2.2168952    2.2183613    2.2183613    2.2202287
-:EIG01176:       2.2203294    2.2203294    2.2209158    2.2209158    2.2213306
-:EIG01181:       2.2218045    2.2218045    2.2223962    2.2223962    2.2232736
-:EIG01186:       2.2248792    2.2254201    2.2254201    2.2288157    2.2311420
-:EIG01191:       2.2429461    2.2432250    2.2432250    2.2436534    2.2436534
-:EIG01196:       2.2445948    2.2446479    2.2446479    2.2485872    2.2485872
- 
-:EIG01201:       2.2497671    2.2526917    2.2526917    2.2539386    2.2557516
-:EIG01206:       2.2557516    2.2565726    2.2576016    2.2604116    2.2604116
-:EIG01211:       2.2719831    2.2719831    2.2722184    2.2743021    2.2743021
-:EIG01216:       2.2747389    2.2929570    2.3053139    2.3053139    2.3064204
-:EIG01221:       2.3103380    2.3103380    2.3371088    2.3410916    2.3410916
-:EIG01226:       2.3437030    2.3437030    2.3443455    2.3464544    2.3481852
-:EIG01231:       2.3490399    2.3490399    2.3510527    2.3510527    2.3512969
-:EIG01236:       2.3546313    2.3559893    2.3559893    2.3568295    2.3568295
-:EIG01241:       2.3605661    2.3790608    2.3790608    2.3792818    2.3811551
-:EIG01246:       2.3811551    2.3870200    2.3948568    2.3948568    2.3952628
- 
-:EIG01251:       2.3956305    2.3956305    2.3967974    2.3967974    2.3983097
-:EIG01256:       2.3984958    2.3986863    2.3991220    2.3991220    2.3994861
-:EIG01261:       2.3996821    2.3996821    2.4019369    2.4019369    2.4047395
-:EIG01266:       2.4047395    2.4096058    2.4097485    2.4097485    2.4125882
-:EIG01271:       2.4128182    2.4128182    2.4134551    2.4136608    2.4136608
-:EIG01276:       2.4143890    2.4160755    2.4160755    2.4167815    2.4177240
-:EIG01281:       2.4178083    2.4178083    2.4187823    2.4187823    2.4199708
-:EIG01286:       2.4199708    2.4201819    2.4208939    2.4208939    2.4214209
-:EIG01291:       2.4214209    2.4229579    2.4244422    2.4278685    2.4278685
-:EIG01296:       2.4318956    2.4361632    2.4401215    2.4407835    2.4407869
- 
-:EIG01301:       2.4407869    2.4424020    2.4424020    2.4427030    2.4427030
-:EIG01306:       2.4429512    2.4429512    2.4446654    2.4510859    2.4510859
-:EIG01311:       2.4519951    2.4520754    2.4520754    2.4541544    2.4558913
-:EIG01316:       2.4558913    2.4607325    2.4620267    2.4622335    2.4622335
-:EIG01321:       2.4668946    2.4679858    2.4679858    2.4690497    2.4690497
-:EIG01326:       2.4697148    2.4715197    2.4715197    2.4729596    2.4729596
-:EIG01331:       2.4731290    2.4757298    2.4757298    2.4780471    2.4806644
-:EIG01336:       2.4832052    2.4832052    2.4842379    2.4889910    2.4908393
-:EIG01341:       2.4908393    2.4914051    2.4914051    2.4972930
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454659   -0.398756  2.00000000
-:BAN00090:  90   -0.437317   -0.396663  2.00000000
-:BAN00091:  91   -0.433298   -0.390726  2.00000000
-:BAN00092:  92   -0.395425   -0.369501  2.00000000
-:BAN00093:  93   -0.382974   -0.307385  2.00000000
-:BAN00094:  94   -0.382407   -0.307385  2.00000000
-:BAN00095:  95   -0.375763   -0.307051  2.00000000
-:BAN00096:  96   -0.339991   -0.299668  2.00000000
-:BAN00097:  97   -0.305566   -0.268046  2.00000000
-:BAN00098:  98   -0.221394   -0.203750  1.96304501
-:BAN00099:  99   -0.203789   -0.192058  0.03695480
-:BAN00100: 100   -0.196221   -0.192058  0.00000000
-:BAN00101: 101   -0.156141   -0.099886  0.00000000
-:BAN00102: 102   -0.099231   -0.071443  0.00000000
-:BAN00103: 103   -0.098432   -0.058421  0.00000000
-:BAN00104: 104   -0.090500   -0.042913  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2037677829
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.809335
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6532 1.1319 0.0206 0.0029 0.3778 0.4867 0.2677 0.0023 0.0045 0.0029 0.0011 0.0098
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6532 -1.1796    1.1319 -0.6473    0.0206 -0.8175    0.0029 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.08373    -5.32481     5.24108       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.968529
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6456 1.2884 0.0301 0.0043 0.4593 0.4796 0.3492 0.0031 0.0095 0.0112 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6456 -1.2800    1.2884 -0.7359    0.0301 -0.7470    0.0043 -0.8342
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52462    -0.53058    -2.52813     4.05274       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970929
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6454 1.2908 0.0299 0.0041 0.4584 0.4825 0.3498 0.0031 0.0107 0.0107 0.0023 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6454 -1.2755    1.2908 -0.7280    0.0299 -0.7636    0.0041 -0.8564
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.42372    -0.11916    -2.63525     4.05897       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981028
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3001 0.0306 0.0042 0.4772 0.4791 0.3439 0.0031 0.0107 0.0109 0.0028 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2718    1.3001 -0.7235    0.0306 -0.7553    0.0042 -0.8497
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20815    -0.19271    -2.29391     4.50205       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982798
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6455 1.3021 0.0306 0.0042 0.3467 0.4757 0.4796 0.0092 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6455 -1.2709    1.3021 -0.7213    0.0306 -0.7567    0.0042 -0.8516
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.39825    -2.10343    -2.29480       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.994820
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3134 0.0309 0.0043 0.3637 0.4666 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3134 -0.7121    0.0309 -0.7645    0.0043 -0.8536
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.72204    -1.44833    -2.27369       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987695
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3059 0.0309 0.0043 0.3439 0.4810 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2759    1.3059 -0.7274    0.0309 -0.7615    0.0043 -0.8506
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60373    -2.31067    -2.29304       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982473
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3006 0.0309 0.0043 0.3398 0.4789 0.4818 0.0093 0.0051 0.0024 0.0030 0.0107
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3006 -0.7182    0.0309 -0.7426    0.0043 -0.8403
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71524    -2.28601    -2.42923       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.985178
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3043 0.0307 0.0042 0.3467 0.4800 0.4778 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2710    1.3043 -0.7207    0.0307 -0.7568    0.0042 -0.8524
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.42925    -2.28033    -2.14892       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.984015
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0028 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2705    1.3028 -0.7221    0.0308 -0.7536    0.0043 -0.8485
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.61631    -2.30329    -2.31302       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.983037
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3404 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3012 -0.7153    0.0308 -0.7411    0.0043 -0.8392
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.69970    -2.31598    -2.38369       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.987238
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3067 0.0307 0.0042 0.4789 0.4793 0.3485 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2656    1.3067 -0.7144    0.0307 -0.7522    0.0042 -0.8476
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.17868    -0.05261    -2.20238     4.38107       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.989134
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3099 0.0307 0.0042 0.3543 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3099 -0.7050    0.0307 -0.7477    0.0042 -0.8438
-:VZZ013: EFG INSIDE SPHERE  13 =     4.149052      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -172.829624151
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    159.848868656      0.000000000      0.000000000    159.848868656
-
-:1S 001: 1S                 -19.799472989 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     20.540919032      2.327180947     20.408664423      0.000000000
-
-:1S 002: 1S                 -19.738912300 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.035347774    -34.792217613     -4.120338242      0.000000000
-
-:1S 003: 1S                 -19.734158757 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.482566901     -1.014888824     13.444315189      0.000000000
-
-:1S 004: 1S                 -19.721093770 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.049738549      0.000000000      0.000000000     -5.049738549
-
-:1S 005: 1S                 -19.719655329 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.308050945      0.000000000      0.000000000    -13.308050945
-
-:1S 006: 1S                 -19.705142864 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.333654765      0.000000000      0.000000000      1.333654765
-
-:1S 007: 1S                 -19.720143542 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.356521376      0.000000000      0.000000000      6.356521376
-
-:1S 008: 1S                 -19.714433677 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.454163734      0.000000000      0.000000000     -6.454163734
-
-:1S 009: 1S                 -19.717945153 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.336556000      0.000000000      0.000000000     -0.336556000
-
-:1S 010: 1S                 -19.717700819 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.462454671      0.000000000      0.000000000     -4.462454671
-
-:1S 011: 1S                 -19.711516402 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.272437419     -3.219067246     -4.175667900      0.000000000
-
-:1S 012: 1S                 -19.710526223 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700664642 Ry
-:CINT Core integral, Spin Up atom    1      1.99975928
-:CINT Core integral, Spin Up atom    2      1.99975451
-:CINT Core integral, Spin Up atom    3      1.99975443
-:CINT Core integral, Spin Up atom    4      1.99975406
-:CINT Core integral, Spin Up atom    5      1.99975404
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975383
-:CINT Core integral, Spin Up atom    8      1.99975402
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975396
-:CINT Core integral, Spin Up atom   11      1.99975399
-:CINT Core integral, Spin Up atom   12      1.99975388
-:CINT Core integral, Spin Up atom   13      1.99975380
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.742528        0.000000      122.810119      127.552648
-:RTO002:   2        4.607643        0.000000      122.764613      127.372257
-:RTO003:   3        4.607313        0.000000      122.763144      127.370457
-:RTO004:   4        4.606232        0.000000      122.758457      127.364690
-:RTO005:   5        4.604774        0.000000      122.758310      127.363084
-:RTO006:   6        4.606059        0.000000      122.751896      127.357956
-:RTO007:   7        4.609961        0.000000      122.755164      127.365125
-:RTO008:   8        4.610499        0.000000      122.757989      127.368488
-:RTO009:   9        4.604392        0.000000      122.757380      127.361772
-:RTO010:  10        4.607760        0.000000      122.757076      127.364837
-:RTO011:  11        4.609930        0.000000      122.757629      127.367559
-:RTO012:  12        4.602137        0.000000      122.756465      127.358603
-:RTO013:  13        4.590445        0.000000      122.756295      127.346739
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4364602
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8090934
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9682852
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9706831
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807824
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9825514
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9945739
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874498
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9822255
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9849333
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837685
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827914
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9869919
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9888874
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98796
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4259588
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8222865
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9695163
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705868
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9810107
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813840
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9927994
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874178
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9821270
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834395
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837564
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827132
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854119
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9871163
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0160049
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0017648
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0011023
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0009625
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0017264
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0023548
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0008476
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0008499
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0020188
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0008500
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0008416
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0021104
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0023423
-
-:DIS  :  CHARGE DISTANCE       ( 0.0160049 for atom    1 spin 1)      0.0023360
-:BIG check (qbig,qrms,qtot)    0.533D-02   0.299D-02   0.234D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          12        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70111 DISTAN  2.310E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33978 DISTAN  7.843E-02 % 
- Step History
- 1  1.7255E-01  6.9242E-01  8.6930E-01  1.0000E+00
- 2  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 3  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 4  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 5  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 6  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 7  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 8  2.0000E-01  7.5844E-01  2.0308E-01  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    4
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.412583E+00   0.000000E+00   7.852939E-01   3.676310E+00   5.296556E+00   0.000000E+00
-   2   1.303755E+00   0.000000E+00   8.002514E-01   2.389954E+00   3.470557E+00   0.000000E+00
-   3   3.068658E-01   0.000000E+00   5.840636E-01   1.491600E+00   2.819656E+00   0.000000E+00
-   4   9.049426E-02   0.000000E+00   7.263184E-01   2.435431E-01   2.570243E-01   0.000000E+00
-   5   7.483932E-02   0.000000E+00   1.775875E-01   1.830829E-01   3.286440E-01   0.000000E+00
-   6   5.018083E-03   0.000000E+00   9.386725E-01   9.952007E-03   1.501461E-02   0.000000E+00
-   7   4.264986E-05   0.000000E+00   1.053802E-01   2.359054E-04   2.799333E-04   0.000000E+00
-   8   1.878155E-03   0.000000E+00   7.790968E-02   5.322643E-03   7.744847E-03   0.000000E+00
- 
-:INFO : <Y>/<S>   0.147D+01  0.152D+01
-:INFO :   Ratio Explained   3.890E-05
-Expected diagonalization  5.9423E+00  6.3123E-04
-:INFO :  Singular value   5.356E+00 Weight   1.000E+00 Projections   8.866E-04  3.900E-02
-:INFO :  Singular value   3.453E+00 Weight   1.000E+00 Projections   1.256E-02 -6.668E-02
-:INFO :  Singular value   2.806E+00 Weight   1.000E+00 Projections  -1.950E-02  1.889E-03
-:INFO :  Singular value   3.287E-01 Weight   1.000E+00 Projections  -1.122E-02 -2.238E-02
-:INFO :  Singular value   2.569E-01 Weight   1.000E+00 Projections   1.064E-01 -2.756E-02
-:INFO :  Singular value   1.504E-02 Weight   9.982E-01 Projections  -4.165E-02  4.351E-02
-:INFO :  Singular value   7.729E-03 Weight   9.934E-01 Projections  -1.496E-02  9.129E-02
-:INFO :  Singular value   2.798E-04 Weight   1.642E-01 Projections   6.045E-02  1.163E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    14.15  1.049E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    12.61  1.292E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.163D+00  0.200D+00  0.216D+01  0.163D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.32 RED 1.781 PRED 0.203 NEXT 0.069 COND 6.12E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       4.50
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 8.599E-03 |PRATT|= 1.012E-01 ANGLE=  27.6 DEGREES
-:DIRQ :  |MSR1|= 9.904E-03 |PRATT|= 1.054E-01 ANGLE=  32.2 DEGREES
-:DIR  :  |MSR1|= 1.312E-02 |PRATT|= 1.462E-01 ANGLE=  30.3 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 6.31E-04  GREED: 0.163  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4296425
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218094
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693504
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705917
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808780
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813954
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9929661
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873108
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820164
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9835183
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836203
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825923
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854480
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870621
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22677282
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         24.809          0.000          0.000        -24.809 partial forces
-:FOR002:   2.ATOM         50.260        -50.000          5.106          0.000 partial forces
-:FOR003:   3.ATOM         10.648         -0.180         10.647          0.000 partial forces
-:FOR004:   4.ATOM          6.172         -5.154         -3.397          0.000 partial forces
-:FOR005:   5.ATOM          3.924          0.000          0.000          3.924 partial forces
-:FOR006:   6.ATOM         34.250          0.000          0.000         34.250 partial forces
-:FOR007:   7.ATOM          2.641          0.000          0.000         -2.641 partial forces
-:FOR008:   8.ATOM          9.011          0.000          0.000         -9.011 partial forces
-:FOR009:   9.ATOM          4.706          0.000          0.000          4.706 partial forces
-:FOR010:  10.ATOM          0.637          0.000          0.000          0.637 partial forces
-:FOR011:  11.ATOM          1.870          0.000          0.000          1.870 partial forces
-:FOR012:  12.ATOM          3.357          1.777          2.848          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.404         21.485          0.000 partial forces
-:FCA002:   2.ATOM                       -50.000          5.106          0.000 partial forces
-:FCA003:   3.ATOM                        -0.180         10.647          0.000 partial forces
-:FCA004:   4.ATOM                        -5.154         -3.397          0.000 partial forces
-:FCA005:   5.ATOM                         1.962          3.398          0.000 partial forces
-:FCA006:   6.ATOM                        17.125         29.662          0.000 partial forces
-:FCA007:   7.ATOM                        -2.641          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.505         -7.804          0.000 partial forces
-:FCA009:   9.ATOM                         4.706          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.319          0.552          0.000 partial forces
-:FCA011:  11.ATOM                         1.870          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.777          2.848          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.323477888    14.323477888     0.000000000 partial forces
-:FGL002:   2.ATOM               -57.735341486   -23.761978511     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.207498447    10.543226217     0.000000000 partial forces
-:FGL004:   4.ATOM                -5.950809051    -6.372403634     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.265314162     4.530628324     0.000000000 partial forces
-:FGL006:   6.ATOM                19.774354728    39.548709455     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.049211247    -1.524605623     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.202369732   -10.404739464     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.434352760     2.717176380     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.367787012     0.735574025     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.158783397     1.079391698     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.051637162     3.873545771     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE014: 14. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.76740   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12869     0.19391
-                               V22  TOT/SRF=     1.25309    -1.00298
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.13061    0.00000    0.00000       -1.13061    0.00000    0.00000
-              0.00000   -3.63679    0.00000        0.00000   -3.63679    0.00000
-              0.00000    0.00000    4.76740        0.00000    0.00000    4.76740
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52569
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11749E+01
-:EFG002:                        EFG         =     2.21973   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92234    -1.05265
-                               V22  TOT/SRF=     0.36954    -0.09779
-                               V22M TOT/SRF=    -0.54557    -0.04494
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74033   -0.54557    0.00000       -0.45092    0.00000    0.00000
-             -0.54557   -1.47940    0.00000        0.00000   -1.76881    0.00000
-              0.00000    0.00000    2.21973        0.00000    0.00000    2.21973
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5305  0.0000
-                                     -0.5305  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59371
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11713E+01
-:EFG003:                        EFG         =     2.30739   *10**21  V / m**2
-                               V20  TOT/SRF=     1.99826    -1.00588
-                               V22  TOT/SRF=     0.54399    -0.00447
-                               V22M TOT/SRF=    -0.09183     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.60971   -0.09183    0.00000       -0.60201    0.00000    0.00000
-             -0.09183   -1.69768    0.00000        0.00000   -1.70538    0.00000
-              0.00000    0.00000    2.30739        0.00000    0.00000    2.30739
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0838  0.0000
-                                     -0.0838  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47819
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11651E+01
-:EFG004:                        EFG         =     2.69765   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33623    -0.99702
-                               V22  TOT/SRF=     0.03103    -0.01044
-                               V22M TOT/SRF=    -0.18165    -0.00024
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31779   -0.18165    0.00000       -1.16454    0.00000    0.00000
-             -0.18165   -1.37986    0.00000        0.00000   -1.53311    0.00000
-              0.00000    0.00000    2.69765        0.00000    0.00000    2.69765
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13663
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11639E+01
-:EFG005:                        EFG         =     2.63208   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21587     0.50212
-                               V22  TOT/SRF=     1.93010    -0.86210
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63208    0.00000    0.00000        2.63208    0.00000    0.00000
-              0.00000   -1.22811    0.00000        0.00000   -1.22811    0.00000
-              0.00000    0.00000   -1.40397        0.00000    0.00000   -1.40397
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06681
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11577E+01
-:EFG006:                        EFG         =     1.90129   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16002     0.53946
-                               V22  TOT/SRF=     1.23156    -0.95301
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90129    0.00000    0.00000        1.90129    0.00000    0.00000
-              0.00000   -0.56182    0.00000        0.00000   -0.56182    0.00000
-              0.00000    0.00000   -1.33948        0.00000    0.00000   -1.33948
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40902
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11685E+01
-:EFG007:                        EFG         =     2.77656   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21711     0.48686
-                               V22  TOT/SRF=     2.07386    -0.88580
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77656    0.00000    0.00000        2.77656    0.00000    0.00000
-              0.00000   -1.37117    0.00000        0.00000   -1.37117    0.00000
-              0.00000    0.00000   -1.40539        0.00000    0.00000   -1.40539
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01233
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11589E+01
-:EFG008:                        EFG         =     2.91337   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30362     0.50431
-                               V22  TOT/SRF=     2.16072    -0.84699
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91337    0.00000    0.00000        2.91337    0.00000    0.00000
-              0.00000   -1.40808    0.00000        0.00000   -1.40808    0.00000
-              0.00000    0.00000   -1.50530        0.00000    0.00000   -1.50530
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03337
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11635E+01
-:EFG009:                        EFG         =     2.66068   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09644     0.50147
-                               V22  TOT/SRF=     2.02765    -0.86361
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66068    0.00000    0.00000        2.66068    0.00000    0.00000
-              0.00000   -1.39462    0.00000        0.00000   -1.39462    0.00000
-              0.00000    0.00000   -1.26606        0.00000    0.00000   -1.26606
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04832
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11635E+01
-:EFG010:                        EFG         =     2.81478   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22199     0.49598
-                               V22  TOT/SRF=     2.10927    -0.85696
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81478    0.00000    0.00000        2.81478    0.00000    0.00000
-              0.00000   -1.40376    0.00000        0.00000   -1.40376    0.00000
-              0.00000    0.00000   -1.41103        0.00000    0.00000   -1.41103
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00258
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11565E+01
-:EFG011:                        EFG         =     2.90067   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29060     0.48536
-                               V22  TOT/SRF=     2.15554    -0.85555
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90067    0.00000    0.00000        2.90067    0.00000    0.00000
-              0.00000   -1.41041    0.00000        0.00000   -1.41041    0.00000
-              0.00000    0.00000   -1.49026        0.00000    0.00000   -1.49026
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02753
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11575E+01
-:EFG012:                        EFG         =     2.61040   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26067    -1.00640
-                               V22  TOT/SRF=     0.02323     0.01020
-                               V22M TOT/SRF=    -0.04288     0.00491
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28197   -0.04288    0.00000       -1.25643    0.00000    0.00000
-             -0.04288   -1.32843    0.00000        0.00000   -1.35397    0.00000
-              0.00000    0.00000    2.61040        0.00000    0.00000    2.61040
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5955  0.0000
-                                     -0.5955  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.8
-
-:ETA012:                         ASYMM. ETA =     0.03737
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38145   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06240    -1.02388
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19073    0.00000    0.00000       -1.19073    0.00000    0.00000
-              0.00000   -1.19073    0.00000        0.00000   -1.19073    0.00000
-              0.00000    0.00000    2.38145        0.00000    0.00000    2.38145
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.845407336      0.000000000      0.000000000   -188.845407336
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.141511890    -52.449465846    -17.018809182      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.440026931     35.444458997     14.877029168      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.488471478     -4.340931998    -16.941161236      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.309308980      0.000000000      0.000000000      9.309308980
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.974356039      0.000000000      0.000000000     47.974356039
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      3.820915399      0.000000000      0.000000000     -3.820915399
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.335267443      0.000000000      0.000000000    -15.335267443
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.257118889      0.000000000      0.000000000     11.257118889
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.056139855      0.000000000      0.000000000      1.056139855
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.236702366      0.000000000      0.000000000      6.236702366
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.420003902      5.012733167      6.765276928      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8705214E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8705214E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7900481E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7900481E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7901608E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7901608E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7861990E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7861990E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7888986E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7888986E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8141602E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8141602E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7888156E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7888156E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7879306E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7879306E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7907439E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7907439E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7884758E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7884758E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7882690E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7882690E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7950093E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7950093E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7972432E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7972432E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.27810435   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69346   0.12966
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83299  -2.69346  -1.13953 v5,v5c,v5x  -0.01638   0.12966  -0.14604
-:VZERY:v0,v0c,v0x  -0.17551   0.00000  -0.17551 v5,v5c,v5x  -0.17551   0.00000  -0.17551
-:VZERX:v0,v0c,v0x  -0.27581  -0.08303  -0.19278 v5,v5c,v5x  -0.12042   0.04147  -0.16189
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1800
-             APW+lo
-:E1_0001: E( 1)=   -0.6470
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7120
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7270
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2700
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7140
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4038
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6640783   -1.6009307   -1.6009307   -1.5963398   -1.5963398
-:EIG00006:      -1.5953189   -1.5629219   -1.4622670   -1.4614630   -1.4614630
-:EIG00011:      -1.4549973   -1.4549973   -1.4311942   -1.3945978   -1.3945978
-:EIG00016:      -1.3930476   -1.3866506   -1.3866506   -1.3282600   -1.2342590
-:EIG00021:      -1.2325664   -1.2325664   -1.2290592   -1.2290592   -1.1864666
-:EIG00026:      -1.1571271   -1.1569143   -1.1569143   -1.1369282   -1.1369282
-:EIG00031:      -1.0988441   -1.0578393   -1.0567704   -1.0567704   -1.0362827
-:EIG00036:      -1.0362827   -0.9589938   -0.8802933   -0.8802933   -0.8802364
-:EIG00041:      -0.8737677   -0.8737677   -0.8671553   -0.8656498   -0.8630089
-:EIG00046:      -0.8630089   -0.8281302   -0.8281302   -0.7739860   -0.7622992
- 
-:EIG00051:      -0.7585247   -0.7566735   -0.7566735   -0.7292342   -0.7292342
-:EIG00056:      -0.7130636   -0.6842249   -0.6842249   -0.6804828   -0.6804828
-:EIG00061:      -0.6802428   -0.6697046   -0.6686551   -0.6686551   -0.6651732
-:EIG00066:      -0.6651732   -0.6650949   -0.6648184   -0.6624216   -0.6624216
-:EIG00071:      -0.6466498   -0.5838250   -0.5838250   -0.5424881   -0.5359046
-:EIG00076:      -0.5359046   -0.5321459   -0.5254899   -0.5243399   -0.5243399
-:EIG00081:      -0.5216378   -0.5216378   -0.5117654   -0.4977368   -0.4565293
-:EIG00086:      -0.4565293   -0.4561373   -0.4547599   -0.4547599   -0.4333555
-:EIG00091:      -0.4333555   -0.3955968   -0.3073820   -0.3073820   -0.3071289
-:EIG00096:      -0.3056699   -0.3056699   -0.2209707   -0.1933545   -0.1933545
- 
-:EIG00101:      -0.0999500   -0.0983993   -0.0983993   -0.0906329   -0.0906329
-:EIG00106:      -0.0372733    0.0422254    0.0422254    0.0470136    0.0490238
-:EIG00111:       0.0526355    0.0526355    0.1019738    0.1091317    0.1092951
-:EIG00116:       0.1411692    0.1411978    0.1411978    0.1441762    0.1441762
-:EIG00121:       0.1535190    0.1724568    0.1794682    0.1794682    0.1856914
-:EIG00126:       0.1856914    0.1885856    0.1977130    0.1983950    0.1983950
-:EIG00131:       0.2001641    0.2001641    0.2011263    0.2036447    0.2062392
-:EIG00136:       0.2062392    0.2070762    0.2070762    0.2087351    0.2132882
-:EIG00141:       0.2819475    0.2824270    0.2843392    0.2843392    0.2852017
-:EIG00146:       0.2852017    0.3066793    0.3076828    0.3076828    0.3099717
- 
-:EIG00151:       0.3099717    0.3130035    0.3252597    0.3308451    0.3314598
-:EIG00156:       0.3314598    0.3332990    0.3332990    0.3384546    0.3395274
-:EIG00161:       0.3395274    0.3403184    0.3432839    0.3467544    0.3467544
-:EIG00166:       0.3671513    0.3868766    0.3893891    0.3894487    0.3894487
-:EIG00171:       0.3896341    0.3896341    0.3927595    0.3994181    0.3994181
-:EIG00176:       0.4007815    0.4007815    0.4010143    0.4025362    0.4061406
-:EIG00181:       0.4061406    0.4066372    0.4102032    0.4102032    0.4248834
-:EIG00186:       0.4263919    0.4263919    0.4281890    0.4281890    0.4286633
-:EIG00191:       0.4341070    0.4341070    0.4346080    0.4346080    0.4348910
-:EIG00196:       0.4390460    0.4420246    0.4502843    0.4502843    0.4620619
- 
-:EIG00201:       0.4620619    0.4656358    0.4656358    0.4658053    0.4730099
-:EIG00206:       0.4730099    0.4737148    0.4737148    0.4741376    0.4745093
-:EIG00211:       0.4809357    0.4822313    0.4822313    0.4850727    0.4850727
-:EIG00216:       0.4875852    0.4876078    0.4876078    0.4879918    0.4879918
-:EIG00221:       0.4882014    0.4885502    0.4958782    0.4973854    0.4973854
-:EIG00226:       0.4988845    0.4988845    0.4989737    0.5004063    0.5004063
-:EIG00231:       0.5017698    0.5022936    0.5022936    0.5062014    0.5571327
-:EIG00236:       0.5689679    0.5712966    0.5712966    0.5716315    0.5719216
-:EIG00241:       0.5719216    0.5941213    0.5968030    0.5972292    0.5972292
-:EIG00246:       0.5986730    0.5986730    0.5997976    0.6016020    0.6016020
- 
-:EIG00251:       0.6053508    0.6053508    0.6058042    0.6067670    0.6072643
-:EIG00256:       0.6188335    0.6188335    0.6193288    0.6193731    0.6194200
-:EIG00261:       0.6194200    0.6242989    0.6266173    0.6266173    0.6309123
-:EIG00266:       0.6314061    0.6314061    0.6326495    0.6359355    0.6359355
-:EIG00271:       0.6464229    0.6474408    0.6474408    0.6506427    0.6506427
-:EIG00276:       0.6510357    0.6522086    0.6522086    0.6665465    0.6745618
-:EIG00281:       0.6745618    0.6748213    0.6748213    0.6756018    0.6758006
-:EIG00286:       0.6820692    0.6871570    0.6871570    0.6882915    0.6882915
-:EIG00291:       0.6891402    0.6897191    0.6897191    0.6922432    0.6936881
-:EIG00296:       0.6936881    0.6957674    0.7002738    0.7003497    0.7009243
- 
-:EIG00301:       0.7013217    0.7013217    0.7023262    0.7023262    0.7060636
-:EIG00306:       0.7122181    0.7132836    0.7132836    0.7145212    0.7146452
-:EIG00311:       0.7146452    0.7174891    0.7174891    0.7179157    0.7182411
-:EIG00316:       0.7182411    0.7187500    0.7187500    0.7245274    0.7669660
-:EIG00321:       0.7675407    0.7675407    0.7686545    0.7688186    0.7688186
-:EIG00326:       0.7748352    0.7751654    0.7768964    0.7768964    0.7781067
-:EIG00331:       0.7781067    0.7784472    0.7841984    0.7867544    0.7876722
-:EIG00336:       0.7876722    0.7877582    0.7877582    0.7886049    0.7886049
-:EIG00341:       0.7889483    0.7894161    0.7895389    0.7895389    0.7999095
-:EIG00346:       0.8076531    0.8082793    0.8082793    0.8087115    0.8087115
- 
-:EIG00351:       0.8095880    0.8096493    0.8096493    0.8101693    0.8111771
-:EIG00356:       0.8111771    0.8144064    0.8144064    0.8367027    0.8548709
-:EIG00361:       0.8590109    0.8590109    0.8625667    0.8625667    0.8630319
-:EIG00366:       0.8634186    0.8634186    0.8635464    0.8651877    0.8651877
-:EIG00371:       0.8691866    0.8691866    0.8694801    0.8720120    0.8757677
-:EIG00376:       0.8757677    0.8770190    0.8770190    0.8779107    0.8779411
-:EIG00381:       0.8782605    0.8798957    0.8804310    0.8804310    0.8820531
-:EIG00386:       0.8824952    0.8824952    0.9019178    0.9019178    0.9029206
-:EIG00391:       0.9029206    0.9030318    0.9030318    0.9036314    0.9037274
-:EIG00396:       0.9048470    0.9052272    0.9052272    0.9070278    0.9078977
- 
-:EIG00401:       0.9087045    0.9087045    0.9109783    0.9109783    0.9114044
-:EIG00406:       0.9209174    0.9209174    0.9223389    0.9276270    0.9276270
-:EIG00411:       0.9281264    0.9292514    0.9292514    0.9513484    0.9575388
-:EIG00416:       0.9575388    0.9583516    0.9583925    0.9587526    0.9587526
-:EIG00421:       0.9604281    0.9604281    0.9631874    0.9698459    0.9698459
-:EIG00426:       0.9801716    0.9802329    0.9802329    0.9805990    0.9833082
-:EIG00431:       0.9833082    0.9937431    0.9954118    0.9963075    0.9964099
-:EIG00436:       0.9964099    0.9974541    0.9974541    0.9980619    0.9992970
-:EIG00441:       0.9992970    1.0016658    1.0016658    1.0042111    1.0115636
-:EIG00446:       1.0115636    1.0115657    1.0135295    1.0135295    1.0162232
- 
-:EIG00451:       1.0221093    1.0221093    1.0240025    1.0269855    1.0323920
-:EIG00456:       1.0323920    1.0330120    1.0330120    1.0348912    1.0350618
-:EIG00461:       1.0350618    1.0366309    1.0369275    1.0408580    1.0408580
-:EIG00466:       1.0464213    1.0464213    1.0496967    1.0579981    1.0612769
-:EIG00471:       1.0612983    1.0612983    1.0624771    1.0624771    1.0643148
-:EIG00476:       1.0643148    1.0643628    1.0712872    1.0712872    1.0805030
-:EIG00481:       1.0975558    1.1298629    1.1299582    1.1299582    1.1340563
-:EIG00486:       1.1340563    1.1494789    1.1527729    1.1527729    1.1558931
-:EIG00491:       1.1564795    1.1564795    1.1574553    1.1583701    1.1583701
-:EIG00496:       1.1595246    1.1595246    1.1663786    1.1755913    1.1822500
- 
-:EIG00501:       1.1838878    1.1838878    1.1845720    1.1849029    1.1849029
-:EIG00506:       1.1887593    1.1939031    1.1995432    1.1995432    1.2012435
-:EIG00511:       1.2039008    1.2039008    1.2083226    1.2083226    1.2094622
-:EIG00516:       1.2094786    1.2094786    1.2120990    1.2124156    1.2132833
-:EIG00521:       1.2132833    1.2147612    1.2148503    1.2148503    1.2151848
-:EIG00526:       1.2151848    1.2165853    1.2165853    1.2186462    1.2232459
-:EIG00531:       1.2232459    1.2237434    1.2240140    1.2271812    1.2273705
-:EIG00536:       1.2273705    1.2286560    1.2286560    1.2310674    1.2379587
-:EIG00541:       1.2379587    1.2392400    1.2402325    1.2404650    1.2406219
-:EIG00546:       1.2406219    1.2410956    1.2410956    1.2412744    1.2412744
- 
-:EIG00551:       1.2417047    1.2432914    1.2435072    1.2435072    1.2509391
-:EIG00556:       1.2509391    1.2543798    1.2586843    1.2713300    1.2713300
-:EIG00561:       1.2729619    1.2740489    1.2740489    1.2773380    1.2779426
-:EIG00566:       1.2779426    1.2798579    1.2807862    1.2807862    1.2820794
-:EIG00571:       1.2947068    1.2956939    1.2972232    1.2972232    1.2997039
-:EIG00576:       1.2997039    1.3017109    1.3017109    1.3036902    1.3155606
-:EIG00581:       1.3160316    1.3160316    1.3171202    1.3196792    1.3196792
-:EIG00586:       1.3226744    1.3226744    1.3242543    1.3242543    1.3249110
-:EIG00591:       1.3263780    1.3270238    1.3270238    1.3313549    1.3343473
-:EIG00596:       1.3361854    1.3361854    1.3475763    1.3481728    1.3482314
- 
-:EIG00601:       1.3482314    1.3489019    1.3489019    1.3495412    1.3495412
-:EIG00606:       1.3500786    1.3500786    1.3508528    1.3508528    1.3512072
-:EIG00611:       1.3585016    1.3585016    1.3589655    1.3604622    1.3623806
-:EIG00616:       1.3623806    1.3632123    1.3647079    1.3708197    1.3708197
-:EIG00621:       1.3709942    1.3720820    1.3720820    1.3730228    1.3730228
-:EIG00626:       1.3740539    1.3758119    1.3758119    1.3770149    1.3770364
-:EIG00631:       1.3781146    1.3781146    1.3792195    1.3818676    1.3818676
-:EIG00636:       1.3819063    1.3841223    1.3841223    1.3842758    1.3842758
-:EIG00641:       1.3846068    1.3849003    1.3849003    1.3849008    1.3904241
-:EIG00646:       1.3965315    1.3965315    1.3972332    1.4168539    1.4172870
- 
-:EIG00651:       1.4172870    1.4173195    1.4201821    1.4266074    1.4266074
-:EIG00656:       1.4274769    1.4274769    1.4321912    1.4321912    1.4327556
-:EIG00661:       1.4346316    1.4346316    1.4352296    1.4352296    1.4356567
-:EIG00666:       1.4369988    1.4372461    1.4422017    1.4445405    1.4445405
-:EIG00671:       1.4475675    1.4510029    1.4510029    1.4514216    1.4514216
-:EIG00676:       1.4531975    1.4531975    1.4536226    1.4619767    1.4619767
-:EIG00681:       1.4628231    1.4651162    1.4697993    1.4697993    1.4720715
-:EIG00686:       1.4734763    1.4734763    1.4737730    1.4737730    1.4740743
-:EIG00691:       1.4754587    1.4798455    1.4798455    1.4806471    1.4903508
-:EIG00696:       1.4906232    1.4906232    1.4926617    1.4926617    1.4964396
- 
-:EIG00701:       1.4964396    1.4964440    1.4986313    1.5022590    1.5022590
-:EIG00706:       1.5043267    1.5043267    1.5045583    1.5050707    1.5056334
-:EIG00711:       1.5056334    1.5066975    1.5066975    1.5067120    1.5070056
-:EIG00716:       1.5070056    1.5072188    1.5245764    1.5245764    1.5258366
-:EIG00721:       1.5258366    1.5258876    1.5260865    1.5277866    1.5277866
-:EIG00726:       1.5300162    1.5416529    1.5416529    1.5426173    1.5473436
-:EIG00731:       1.5549866    1.5549866    1.5550549    1.5564313    1.5564313
-:EIG00736:       1.5582313    1.5591734    1.5693850    1.5693850    1.5726256
-:EIG00741:       1.5726256    1.5749814    1.5749814    1.5762655    1.5771429
-:EIG00746:       1.5771429    1.5772645    1.5776407    1.5776407    1.5777146
- 
-:EIG00751:       1.5820632    1.5830308    1.5843819    1.5843819    1.5846617
-:EIG00756:       1.5861285    1.5861285    1.5887370    1.5965286    1.6006529
-:EIG00761:       1.6006529    1.6039424    1.6041204    1.6041204    1.6052685
-:EIG00766:       1.6052685    1.6053068    1.6067594    1.6090072    1.6090072
-:EIG00771:       1.6099454    1.6099454    1.6107939    1.6165176    1.6181735
-:EIG00776:       1.6181735    1.6294863    1.6350055    1.6350055    1.6388434
-:EIG00781:       1.6388434    1.6400414    1.6402577    1.6420728    1.6420728
-:EIG00786:       1.6484382    1.6485213    1.6485213    1.6492001    1.6506565
-:EIG00791:       1.6506565    1.6513239    1.6515834    1.6515834    1.6524300
-:EIG00796:       1.6532515    1.6532515    1.6538856    1.6538856    1.6550880
- 
-:EIG00801:       1.6590588    1.6600031    1.6600031    1.6613960    1.6613960
-:EIG00806:       1.6622393    1.6626850    1.6626850    1.6630122    1.6640885
-:EIG00811:       1.6640885    1.6647075    1.6647685    1.6647685    1.6680113
-:EIG00816:       1.6720819    1.6768820    1.6768820    1.6790462    1.6924594
-:EIG00821:       1.6967133    1.6975284    1.6975284    1.6977889    1.6977889
-:EIG00826:       1.6990098    1.6990098    1.7019271    1.7019271    1.7033495
-:EIG00831:       1.7043505    1.7243428    1.7255189    1.7255189    1.7258895
-:EIG00836:       1.7258895    1.7297447    1.7389212    1.7552235    1.7554041
-:EIG00841:       1.7554041    1.7563409    1.7563409    1.7581228    1.7581228
-:EIG00846:       1.7582576    1.7595145    1.7595145    1.7604841    1.7604841
- 
-:EIG00851:       1.7610056    1.7633933    1.7686550    1.7686550    1.7707450
-:EIG00856:       1.7717233    1.7717233    1.7746414    1.7759832    1.7759832
-:EIG00861:       1.7807194    1.7863279    1.7868529    1.7870356    1.7870356
-:EIG00866:       1.7871105    1.7871105    1.7880523    1.7888607    1.7888607
-:EIG00871:       1.7890123    1.7890123    1.7891493    1.7903310    1.7903310
-:EIG00876:       1.7942405    1.7942405    1.7953837    1.7953837    1.7966314
-:EIG00881:       1.7974957    1.8013894    1.8014601    1.8014601    1.8075944
-:EIG00886:       1.8119881    1.8289843    1.8289843    1.8290242    1.8297444
-:EIG00891:       1.8297444    1.8333185    1.8374097    1.8374097    1.8379514
-:EIG00896:       1.8393697    1.8393697    1.8449013    1.8449013    1.8455733
- 
-:EIG00901:       1.8491296    1.8527887    1.8527887    1.8585870    1.8624022
-:EIG00906:       1.8624022    1.8683912    1.8683912    1.8711147    1.8716212
-:EIG00911:       1.8717798    1.8717798    1.8728332    1.8728332    1.8814713
-:EIG00916:       1.8867371    1.8867371    1.8893760    1.8896709    1.8896709
-:EIG00921:       1.8935843    1.8959773    1.8959773    1.9015181    1.9015181
-:EIG00926:       1.9031659    1.9037683    1.9037683    1.9038307    1.9039707
-:EIG00931:       1.9039707    1.9050054    1.9065432    1.9107198    1.9107198
-:EIG00936:       1.9109717    1.9215857    1.9215857    1.9243325    1.9251213
-:EIG00941:       1.9252306    1.9252306    1.9257669    1.9257669    1.9281179
-:EIG00946:       1.9281179    1.9286459    1.9311906    1.9396651    1.9396651
- 
-:EIG00951:       1.9396910    1.9409933    1.9409933    1.9444984    1.9444984
-:EIG00956:       1.9460115    1.9471222    1.9471222    1.9472382    1.9488508
-:EIG00961:       1.9527012    1.9527012    1.9535490    1.9535751    1.9535751
-:EIG00966:       1.9558591    1.9559621    1.9559621    1.9572058    1.9576175
-:EIG00971:       1.9576175    1.9576719    1.9606418    1.9626228    1.9634969
-:EIG00976:       1.9634969    1.9651397    1.9658755    1.9658755    1.9677255
-:EIG00981:       1.9680760    1.9680760    1.9692688    1.9699920    1.9699920
-:EIG00986:       1.9704827    1.9710839    1.9710839    1.9741106    1.9741106
-:EIG00991:       1.9744070    1.9744070    1.9764033    1.9764033    1.9767417
-:EIG00996:       1.9813356    1.9819089    1.9888901    1.9888901    1.9920994
- 
-:EIG01001:       1.9963607    1.9963607    1.9979980    1.9979980    2.0090185
-:EIG01006:       2.0090185    2.0090882    2.0097024    2.0180359    2.0215004
-:EIG01011:       2.0215004    2.0224488    2.0226770    2.0229740    2.0233739
-:EIG01016:       2.0233739    2.0246006    2.0246006    2.0263466    2.0263466
-:EIG01021:       2.0350713    2.0450361    2.0450361    2.0464179    2.0475740
-:EIG01026:       2.0475740    2.0475802    2.0481365    2.0487043    2.0487478
-:EIG01031:       2.0487478    2.0508384    2.0508384    2.0515825    2.0530426
-:EIG01036:       2.0530426    2.0545588    2.0545588    2.0583944    2.0583944
-:EIG01041:       2.0591483    2.0612180    2.0616116    2.0616116    2.0624514
-:EIG01046:       2.0624514    2.0644629    2.0645789    2.0650341    2.0650341
- 
-:EIG01051:       2.0715780    2.0723909    2.0723909    2.0741161    2.0742078
-:EIG01056:       2.0742078    2.0921830    2.0934079    2.0934079    2.0971280
-:EIG01061:       2.0996264    2.0996264    2.1066362    2.1086822    2.1086822
-:EIG01066:       2.1094682    2.1103700    2.1103700    2.1104631    2.1111848
-:EIG01071:       2.1117891    2.1117891    2.1159426    2.1159426    2.1166528
-:EIG01076:       2.1170660    2.1170660    2.1175251    2.1175251    2.1179921
-:EIG01081:       2.1214638    2.1218644    2.1218644    2.1228734    2.1228734
-:EIG01086:       2.1230305    2.1276415    2.1401488    2.1401488    2.1504080
-:EIG01091:       2.1504080    2.1508041    2.1517227    2.1517227    2.1534440
-:EIG01096:       2.1535506    2.1538014    2.1566520    2.1566520    2.1593444
- 
-:EIG01101:       2.1593444    2.1596490    2.1620858    2.1620858    2.1626721
-:EIG01106:       2.1626721    2.1630755    2.1631799    2.1631799    2.1633545
-:EIG01111:       2.1635635    2.1649966    2.1649966    2.1654483    2.1654483
-:EIG01116:       2.1700207    2.1702178    2.1704240    2.1704240    2.1705113
-:EIG01121:       2.1721538    2.1721538    2.1756867    2.1763509    2.1763509
-:EIG01126:       2.1820119    2.1838532    2.1838532    2.1843447    2.1853843
-:EIG01131:       2.1859765    2.1862481    2.1862481    2.1865205    2.1865205
-:EIG01136:       2.1873307    2.1873307    2.1877208    2.1877208    2.1902668
-:EIG01141:       2.1910402    2.1928091    2.1928091    2.1982114    2.2000254
-:EIG01146:       2.2005529    2.2005529    2.2021357    2.2021357    2.2026296
- 
-:EIG01151:       2.2067461    2.2080192    2.2080192    2.2082891    2.2086351
-:EIG01156:       2.2086351    2.2088764    2.2088764    2.2099638    2.2099638
-:EIG01161:       2.2100858    2.2112281    2.2115406    2.2115406    2.2118008
-:EIG01166:       2.2126776    2.2137535    2.2137535    2.2151025    2.2167638
-:EIG01171:       2.2167778    2.2167778    2.2182714    2.2182714    2.2201890
-:EIG01176:       2.2202819    2.2202819    2.2208658    2.2208658    2.2212929
-:EIG01181:       2.2217221    2.2217221    2.2224027    2.2224027    2.2233286
-:EIG01186:       2.2248353    2.2254070    2.2254070    2.2287907    2.2309474
-:EIG01191:       2.2428870    2.2431849    2.2431849    2.2434779    2.2434779
-:EIG01196:       2.2445528    2.2446055    2.2446055    2.2485528    2.2485528
- 
-:EIG01201:       2.2496113    2.2527688    2.2527688    2.2539713    2.2557606
-:EIG01206:       2.2557606    2.2565776    2.2575992    2.2603866    2.2603866
-:EIG01211:       2.2718613    2.2718613    2.2720583    2.2740899    2.2740899
-:EIG01216:       2.2746144    2.2928906    2.3052283    2.3052283    2.3063274
-:EIG01221:       2.3103401    2.3103401    2.3369869    2.3410099    2.3410099
-:EIG01226:       2.3436570    2.3436570    2.3441901    2.3463756    2.3481915
-:EIG01231:       2.3489752    2.3489752    2.3509561    2.3509561    2.3510581
-:EIG01236:       2.3548461    2.3561612    2.3561612    2.3569456    2.3569456
-:EIG01241:       2.3605563    2.3789133    2.3789133    2.3791423    2.3809922
-:EIG01246:       2.3809922    2.3868824    2.3946421    2.3946421    2.3952339
- 
-:EIG01251:       2.3956581    2.3956581    2.3968560    2.3968560    2.3980138
-:EIG01256:       2.3984767    2.3987084    2.3991676    2.3991676    2.3995253
-:EIG01261:       2.3996017    2.3996017    2.4019758    2.4019758    2.4046646
-:EIG01266:       2.4046646    2.4095751    2.4096930    2.4096930    2.4125020
-:EIG01271:       2.4127915    2.4127915    2.4134716    2.4136817    2.4136817
-:EIG01276:       2.4144047    2.4160373    2.4160373    2.4165264    2.4175178
-:EIG01281:       2.4177294    2.4177294    2.4187514    2.4187514    2.4198191
-:EIG01286:       2.4198191    2.4201963    2.4208042    2.4208042    2.4213164
-:EIG01291:       2.4213164    2.4229070    2.4243886    2.4277368    2.4277368
-:EIG01296:       2.4316406    2.4360920    2.4399503    2.4406141    2.4406141
- 
-:EIG01301:       2.4406907    2.4423849    2.4423849    2.4425435    2.4425435
-:EIG01306:       2.4429393    2.4429393    2.4446432    2.4510513    2.4510513
-:EIG01311:       2.4519594    2.4520335    2.4520335    2.4541571    2.4557846
-:EIG01316:       2.4557846    2.4606735    2.4620963    2.4621234    2.4621234
-:EIG01321:       2.4669255    2.4679759    2.4679759    2.4690342    2.4690342
-:EIG01326:       2.4697679    2.4714548    2.4714548    2.4729539    2.4729539
-:EIG01331:       2.4730056    2.4755934    2.4755934    2.4780065    2.4805319
-:EIG01336:       2.4831924    2.4831924    2.4841407    2.4889627    2.4907762
-:EIG01341:       2.4907762    2.4912367    2.4912367    2.4972286
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454760   -0.398778  2.00000000
-:BAN00090:  90   -0.437367   -0.396744  2.00000000
-:BAN00091:  91   -0.433356   -0.390795  2.00000000
-:BAN00092:  92   -0.395597   -0.369508  2.00000000
-:BAN00093:  93   -0.382982   -0.307382  2.00000000
-:BAN00094:  94   -0.382512   -0.307382  2.00000000
-:BAN00095:  95   -0.375801   -0.307129  2.00000000
-:BAN00096:  96   -0.340039   -0.299747  2.00000000
-:BAN00097:  97   -0.305670   -0.268335  2.00000000
-:BAN00098:  98   -0.221639   -0.204607  1.89903592
-:BAN00099:  99   -0.205120   -0.193354  0.10096407
-:BAN00100: 100   -0.197533   -0.193354  0.00000000
-:BAN00101: 101   -0.156264   -0.099950  0.00000000
-:BAN00102: 102   -0.099271   -0.071494  0.00000000
-:BAN00103: 103   -0.098399   -0.058474  0.00000000
-:BAN00104: 104   -0.090633   -0.042885  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050770021
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828154
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1462 -0.6430    0.0208 -0.8143    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45197    -5.10134     4.64937       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970111
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2797    1.2893 -0.7359    0.0303 -0.7444    0.0043 -0.8339
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53615    -0.50811    -2.55028     4.08644       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970413
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4826 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2751    1.2901 -0.7284    0.0300 -0.7634    0.0041 -0.8564
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48420    -0.12231    -2.64920     4.13341       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.980980
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.2999 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2716    1.2999 -0.7236    0.0305 -0.7559    0.0042 -0.8506
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21217    -0.19139    -2.30312     4.51532       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980864
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0306 0.0042 0.3447 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2707    1.3002 -0.7220    0.0306 -0.7567    0.0042 -0.8518
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46561    -2.13441    -2.33120       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992119
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3605 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2661    1.3106 -0.7131    0.0309 -0.7647    0.0043 -0.8538
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83900    -1.51997    -2.31902       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987264
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2759    1.3056 -0.7276    0.0308 -0.7622    0.0043 -0.8515
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61902    -2.31798    -2.30105       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.981999
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2656    1.3002 -0.7183    0.0308 -0.7437    0.0043 -0.8413
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72869    -2.29341    -2.43529       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982905
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3445 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2709    1.3023 -0.7215    0.0307 -0.7569    0.0042 -0.8525
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49850    -2.31508    -2.18342       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983633
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3421 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2704    1.3025 -0.7221    0.0307 -0.7544    0.0043 -0.8494
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.63023    -2.31041    -2.31980       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982729
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3011 0.0307 0.0043 0.3401 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3011 -0.7154    0.0307 -0.7423    0.0043 -0.8403
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71062    -2.32177    -2.38886       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984888
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2655    1.3042 -0.7152    0.0307 -0.7523    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21651    -0.05177    -2.23928     4.45579       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986219
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3071 -0.7061    0.0307 -0.7478    0.0042 -0.8441
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244606      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.846222045
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.064672266      0.000000000      0.000000000    163.064672266
-
-:1S 001: 1S                 -19.801261874 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.311969675      2.145357082     21.203714166      0.000000000
-
-:1S 002: 1S                 -19.739438595 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.566593699    -35.325341590     -4.135556665      0.000000000
-
-:1S 003: 1S                 -19.734131495 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.601202181     -0.990584583     13.565081752      0.000000000
-
-:1S 004: 1S                 -19.721156600 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.198024762      0.000000000      0.000000000     -5.198024762
-
-:1S 005: 1S                 -19.719484263 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.567508541      0.000000000      0.000000000    -13.567508541
-
-:1S 006: 1S                 -19.704801907 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.247514914      0.000000000      0.000000000      1.247514914
-
-:1S 007: 1S                 -19.720180161 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.275661701      0.000000000      0.000000000      6.275661701
-
-:1S 008: 1S                 -19.714371679 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.534360127      0.000000000      0.000000000     -6.534360127
-
-:1S 009: 1S                 -19.717596253 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.355616648      0.000000000      0.000000000     -0.355616648
-
-:1S 010: 1S                 -19.717684184 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.477012477      0.000000000      0.000000000     -4.477012477
-
-:1S 011: 1S                 -19.711535356 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.243427929     -3.236471488     -4.125383468      0.000000000
-
-:1S 012: 1S                 -19.710277069 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700600145 Ry
-:CINT Core integral, Spin Up atom    1      1.99975931
-:CINT Core integral, Spin Up atom    2      1.99975451
-:CINT Core integral, Spin Up atom    3      1.99975443
-:CINT Core integral, Spin Up atom    4      1.99975406
-:CINT Core integral, Spin Up atom    5      1.99975404
-:CINT Core integral, Spin Up atom    6      1.99975356
-:CINT Core integral, Spin Up atom    7      1.99975383
-:CINT Core integral, Spin Up atom    8      1.99975403
-:CINT Core integral, Spin Up atom    9      1.99975396
-:CINT Core integral, Spin Up atom   10      1.99975396
-:CINT Core integral, Spin Up atom   11      1.99975400
-:CINT Core integral, Spin Up atom   12      1.99975387
-:CINT Core integral, Spin Up atom   13      1.99975380
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778260        0.000000      122.810510      127.588770
-:RTO002:   2        4.611288        0.000000      122.764674      127.375962
-:RTO003:   3        4.609911        0.000000      122.763034      127.372945
-:RTO004:   4        4.607411        0.000000      122.758484      127.365895
-:RTO005:   5        4.605529        0.000000      122.758201      127.363730
-:RTO006:   6        4.606206        0.000000      122.751666      127.357872
-:RTO007:   7        4.610090        0.000000      122.755164      127.365254
-:RTO008:   8        4.610518        0.000000      122.757993      127.368510
-:RTO009:   9        4.604154        0.000000      122.757202      127.361356
-:RTO010:  10        4.607953        0.000000      122.757102      127.365055
-:RTO011:  11        4.610140        0.000000      122.757637      127.367777
-:RTO012:  12        4.601865        0.000000      122.756333      127.358198
-:RTO013:  13        4.590414        0.000000      122.756254      127.346668
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4164430
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8279115
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698650
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9701674
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807327
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806185
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9918728
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9870179
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817537
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9826584
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9833868
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824845
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846412
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859721
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4296425
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218094
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693504
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705917
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808780
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813954
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9929661
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873108
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820164
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9835183
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836203
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825923
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854480
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870621
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072577
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0007590
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0007733
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0006248
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0011085
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0014496
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0007330
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0007220
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0012084
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0007006
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0006450
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0011547
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0014409
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072577 for atom    1 spin 1)      0.0012814
-:BIG check (qbig,qrms,qtot)    0.242D-02   0.142D-02   0.128D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          13        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70109 DISTAN  1.129E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33972 DISTAN  3.851E-02 % 
- Step History
- 1  1.9692E-01  3.8150E-01  7.6174E-01  1.0000E+00
- 2  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 3  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 4  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 5  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 6  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 7  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 8  1.6309E-01  1.7809E+00  6.9481E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    5
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.990198E+00   0.000000E+00   7.603226E-01   4.036321E+00   5.521212E+00   0.000000E+00
-   2   1.262252E+00   0.000000E+00   7.402747E-01   1.831996E+00   3.130654E+00   0.000000E+00
-   3   7.772584E-01   0.000000E+00   3.055999E-01   1.290108E+00   2.344241E+00   0.000000E+00
-   4   1.860895E-01   0.000000E+00   9.490964E-01   6.411792E-01   1.028678E+00   0.000000E+00
-   5   2.533752E-02   0.000000E+00   1.888430E-01   1.364778E-01   1.497049E-01   0.000000E+00
-   6   1.476932E-04   0.000000E+00   4.647848E-01   5.006116E-02   6.610215E-02   0.000000E+00
-   7   8.158937E-03   0.000000E+00   8.025811E-01   1.306479E-02   2.187291E-02   0.000000E+00
-   8   1.401320E-02   0.000000E+00   5.195225E-02   7.923282E-04   9.897315E-04   0.000000E+00
- 
-:INFO : <Y>/<S>   0.150D+01  0.203D+01
-:INFO :   Ratio Explained   1.208E-04
-Expected diagonalization  5.7456E+00  8.8453E-03
-:INFO :  Singular value   5.567E+00 Weight   1.000E+00 Projections   4.205E-03 -2.969E-02
-:INFO :  Singular value   3.139E+00 Weight   1.000E+00 Projections  -4.133E-03  1.876E-02
-:INFO :  Singular value   2.336E+00 Weight   1.000E+00 Projections   7.929E-03 -1.023E-02
-:INFO :  Singular value   1.027E+00 Weight   9.999E-01 Projections  -1.137E-02 -1.344E-02
-:INFO :  Singular value   1.499E-01 Weight   9.965E-01 Projections   3.169E-02 -3.416E-02
-:INFO :  Singular value   6.574E-02 Weight   9.822E-01 Projections   6.514E-03  1.230E-03
-:INFO :  Singular value   2.185E-02 Weight   8.592E-01 Projections  -1.081E-02  1.338E-03
-:INFO :  Singular value   9.890E-04 Weight   1.235E-02 Projections   3.604E-02 -8.174E-04
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    15.78  4.697E-01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    13.73  8.632E-01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.179D+00  0.200D+00  0.224D+01  0.179D+00
-:DIRM :  MEMORY 8/8 RESCALE  10.01 RED 0.490 PRED 0.069 NEXT 0.067 COND 6.92E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       2.69
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 6.153E-03 |PRATT|= 5.311E-02 ANGLE=  40.3 DEGREES
-:DIRQ :  |MSR1|= 6.226E-03 |PRATT|= 5.177E-02 ANGLE=  41.9 DEGREES
-:DIR  :  |MSR1|= 8.753E-03 |PRATT|= 7.417E-02 ANGLE=  41.1 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 8.85E-03  GREED: 0.179  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4315721
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218103
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693658
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705307
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808584
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813294
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9927913
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872820
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819931
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834300
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836164
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826071
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853832
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870205
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22706585
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.781          0.000          0.000        -25.781 partial forces
-:FOR002:   2.ATOM         50.478        -50.304          4.185          0.000 partial forces
-:FOR003:   3.ATOM         10.742          0.119         10.741          0.000 partial forces
-:FOR004:   4.ATOM          6.311         -5.332         -3.376          0.000 partial forces
-:FOR005:   5.ATOM          4.111          0.000          0.000          4.111 partial forces
-:FOR006:   6.ATOM         34.407          0.000          0.000         34.407 partial forces
-:FOR007:   7.ATOM          2.573          0.000          0.000         -2.573 partial forces
-:FOR008:   8.ATOM          9.060          0.000          0.000         -9.060 partial forces
-:FOR009:   9.ATOM          4.723          0.000          0.000          4.723 partial forces
-:FOR010:  10.ATOM          0.701          0.000          0.000          0.701 partial forces
-:FOR011:  11.ATOM          1.760          0.000          0.000          1.760 partial forces
-:FOR012:  12.ATOM          3.182          1.776          2.640          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.890         22.327          0.000 partial forces
-:FCA002:   2.ATOM                       -50.304          4.185          0.000 partial forces
-:FCA003:   3.ATOM                         0.119         10.741          0.000 partial forces
-:FCA004:   4.ATOM                        -5.332         -3.376          0.000 partial forces
-:FCA005:   5.ATOM                         2.056          3.560          0.000 partial forces
-:FCA006:   6.ATOM                        17.203         29.797          0.000 partial forces
-:FCA007:   7.ATOM                        -2.573          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.530         -7.846          0.000 partial forces
-:FCA009:   9.ATOM                         4.723          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.350          0.607          0.000 partial forces
-:FCA011:  11.ATOM                         1.760          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.776          2.640          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.884514333    14.884514333     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.086181472   -24.858185752     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.137544934    10.810244970     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.156305066    -6.454232017     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.373651050     4.747302100     0.000000000 partial forces
-:FGL006:   6.ATOM                19.864802665    39.729605330     0.000000000 partial forces
-:FGL007:   7.ATOM                -2.971506925    -1.485753463     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.230565814   -10.461131628     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.453372085     2.726686043     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.404447262     0.808894524     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.031914862     1.015957431     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.051050317     3.665418619     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE015: 15. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11492E+01
-:EFG001:                        EFG         =     4.73153   *10**21  V / m**2
-                               V20  TOT/SRF=     4.09762     0.19121
-                               V22  TOT/SRF=     1.26471    -1.00196
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.10106    0.00000    0.00000       -1.10106    0.00000    0.00000
-              0.00000   -3.63047    0.00000        0.00000   -3.63047    0.00000
-              0.00000    0.00000    4.73153        0.00000    0.00000    4.73153
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53459
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11748E+01
-:EFG002:                        EFG         =     2.22434   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92633    -1.05231
-                               V22  TOT/SRF=     0.36932    -0.09794
-                               V22M TOT/SRF=    -0.54174    -0.04445
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74285   -0.54174    0.00000       -0.45651    0.00000    0.00000
-             -0.54174   -1.48148    0.00000        0.00000   -1.76782    0.00000
-              0.00000    0.00000    2.22434        0.00000    0.00000    2.22434
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5285  0.0000
-                                     -0.5285  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.58953
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11714E+01
-:EFG003:                        EFG         =     2.31343   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00349    -1.00545
-                               V22  TOT/SRF=     0.54103    -0.00473
-                               V22M TOT/SRF=    -0.09202     0.02142
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61569   -0.09202    0.00000       -0.60792    0.00000    0.00000
-             -0.09202   -1.69774    0.00000        0.00000   -1.70551    0.00000
-              0.00000    0.00000    2.31343        0.00000    0.00000    2.31343
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0844  0.0000
-                                     -0.0844  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47444
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.69965   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33797    -0.99695
-                               V22  TOT/SRF=     0.03104    -0.01043
-                               V22M TOT/SRF=    -0.18053    -0.00015
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31879   -0.18053    0.00000       -1.16664    0.00000    0.00000
-             -0.18053   -1.38086    0.00000        0.00000   -1.53301    0.00000
-              0.00000    0.00000    2.69965        0.00000    0.00000    2.69965
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8428  0.0000
-                                     -0.8428  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13571
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63602   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21733     0.50197
-                               V22  TOT/SRF=     1.93320    -0.86189
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63602    0.00000    0.00000        2.63602    0.00000    0.00000
-              0.00000   -1.23037    0.00000        0.00000   -1.23037    0.00000
-              0.00000    0.00000   -1.40565        0.00000    0.00000   -1.40565
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06649
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.91061   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16198     0.53909
-                               V22  TOT/SRF=     1.23974    -0.95226
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.91061    0.00000    0.00000        1.91061    0.00000    0.00000
-              0.00000   -0.56887    0.00000        0.00000   -0.56887    0.00000
-              0.00000    0.00000   -1.34174        0.00000    0.00000   -1.34174
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40452
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11687E+01
-:EFG007:                        EFG         =     2.77802   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21743     0.48689
-                               V22  TOT/SRF=     2.07513    -0.88577
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77802    0.00000    0.00000        2.77802    0.00000    0.00000
-              0.00000   -1.37225    0.00000        0.00000   -1.37225    0.00000
-              0.00000    0.00000   -1.40577        0.00000    0.00000   -1.40577
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01207
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91499   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30500     0.50424
-                               V22  TOT/SRF=     2.16155    -0.84696
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91499    0.00000    0.00000        2.91499    0.00000    0.00000
-              0.00000   -1.40811    0.00000        0.00000   -1.40811    0.00000
-              0.00000    0.00000   -1.50688        0.00000    0.00000   -1.50688
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03388
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66513   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09878     0.50132
-                               V22  TOT/SRF=     2.03075    -0.86334
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66513    0.00000    0.00000        2.66513    0.00000    0.00000
-              0.00000   -1.39637    0.00000        0.00000   -1.39637    0.00000
-              0.00000    0.00000   -1.26876        0.00000    0.00000   -1.26876
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04788
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81541   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22214     0.49601
-                               V22  TOT/SRF=     2.10980    -0.85703
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81541    0.00000    0.00000        2.81541    0.00000    0.00000
-              0.00000   -1.40420    0.00000        0.00000   -1.40420    0.00000
-              0.00000    0.00000   -1.41120        0.00000    0.00000   -1.41120
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11567E+01
-:EFG011:                        EFG         =     2.90147   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29052     0.48539
-                               V22  TOT/SRF=     2.15639    -0.85555
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90147    0.00000    0.00000        2.90147    0.00000    0.00000
-              0.00000   -1.41131    0.00000        0.00000   -1.41131    0.00000
-              0.00000    0.00000   -1.49016        0.00000    0.00000   -1.49016
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02717
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61379   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26361    -1.00615
-                               V22  TOT/SRF=     0.02290     0.01016
-                               V22M TOT/SRF=    -0.04257     0.00484
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28400   -0.04257    0.00000       -1.25856    0.00000    0.00000
-             -0.04257   -1.32979    0.00000        0.00000   -1.35524    0.00000
-              0.00000    0.00000    2.61379        0.00000    0.00000    2.61379
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5976  0.0000
-                                     -0.5976  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03699
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38552   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06592    -1.02352
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19276    0.00000    0.00000       -1.19276    0.00000    0.00000
-              0.00000   -1.19276    0.00000        0.00000   -1.19276    0.00000
-              0.00000    0.00000    2.38552        0.00000    0.00000    2.38552
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    185.882849510      0.000000000      0.000000000   -185.882849510
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.111313090    -52.588619505    -16.483140752      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     37.922289368     34.953756376     14.708329141      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.550354296     -4.457126966    -16.974950814      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.139406153      0.000000000      0.000000000      9.139406153
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.795158680      0.000000000      0.000000000     47.795158680
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.074801863      0.000000000      0.000000000     -4.074801863
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.486392386      0.000000000      0.000000000    -15.486392386
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.274551521      0.000000000      0.000000000     11.274551521
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.013470323      0.000000000      0.000000000      1.013470323
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.357164718      0.000000000      0.000000000      6.357164718
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.510622886      5.025489091      6.868417671      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8710069E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8710069E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904555E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904555E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7904820E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7904820E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7865473E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7865473E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7892356E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7892356E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8144514E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8144514E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7891620E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7891620E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7882941E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7882941E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7910611E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7910611E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7888223E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7888223E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7885796E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7885796E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7953605E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7953605E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7975776E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7975776E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.23841915   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69354   0.12967
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83317  -2.69354  -1.13964 v5,v5c,v5x  -0.00998   0.12967  -0.13965
-:VZERY:v0,v0c,v0x  -0.17561   0.00000  -0.17561 v5,v5c,v5x  -0.17561   0.00000  -0.17561
-:VZERX:v0,v0c,v0x  -0.27572  -0.08306  -0.19266 v5,v5c,v5x  -0.12105   0.04149  -0.16254
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2700
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642163   -1.6010475   -1.6010475   -1.5964574   -1.5964574
-:EIG00006:      -1.5955086   -1.5629156   -1.4623844   -1.4615873   -1.4615873
-:EIG00011:      -1.4550896   -1.4550896   -1.4313356   -1.3946898   -1.3946898
-:EIG00016:      -1.3931896   -1.3867354   -1.3867354   -1.3282913   -1.2343188
-:EIG00021:      -1.2327253   -1.2327253   -1.2291418   -1.2291418   -1.1865585
-:EIG00026:      -1.1572517   -1.1570304   -1.1570304   -1.1370205   -1.1370205
-:EIG00031:      -1.0989515   -1.0579587   -1.0568782   -1.0568782   -1.0363530
-:EIG00036:      -1.0363530   -0.9590168   -0.8804030   -0.8804030   -0.8803207
-:EIG00041:      -0.8738714   -0.8738714   -0.8673206   -0.8657558   -0.8631238
-:EIG00046:      -0.8631238   -0.8282320   -0.8282320   -0.7740795   -0.7624246
- 
-:EIG00051:      -0.7586287   -0.7567536   -0.7567536   -0.7293599   -0.7293599
-:EIG00056:      -0.7131209   -0.6843391   -0.6843391   -0.6805872   -0.6805872
-:EIG00061:      -0.6804192   -0.6697159   -0.6687459   -0.6687459   -0.6653300
-:EIG00066:      -0.6653300   -0.6652505   -0.6649753   -0.6625284   -0.6625284
-:EIG00071:      -0.6466349   -0.5839395   -0.5839395   -0.5425984   -0.5360275
-:EIG00076:      -0.5360275   -0.5322865   -0.5255997   -0.5244681   -0.5244681
-:EIG00081:      -0.5217039   -0.5217039   -0.5112833   -0.4978706   -0.4566212
-:EIG00086:      -0.4566212   -0.4562807   -0.4548294   -0.4548294   -0.4334756
-:EIG00091:      -0.4334756   -0.3956368   -0.3075147   -0.3075147   -0.3071942
-:EIG00096:      -0.3057488   -0.3057488   -0.2209536   -0.1928354   -0.1928354
- 
-:EIG00101:      -0.1000245   -0.0985417   -0.0985417   -0.0906980   -0.0906980
-:EIG00106:      -0.0373601    0.0421133    0.0421133    0.0468760    0.0489636
-:EIG00111:       0.0525854    0.0525854    0.1018867    0.1090248    0.1091659
-:EIG00116:       0.1410415    0.1411198    0.1411198    0.1441544    0.1441544
-:EIG00121:       0.1535373    0.1723437    0.1793363    0.1793363    0.1856455
-:EIG00126:       0.1856455    0.1883799    0.1973951    0.1983025    0.1983025
-:EIG00131:       0.2001762    0.2001762    0.2010911    0.2033102    0.2062564
-:EIG00136:       0.2062564    0.2069421    0.2069421    0.2085125    0.2132844
-:EIG00141:       0.2813865    0.2820890    0.2842058    0.2842058    0.2851689
-:EIG00146:       0.2851689    0.3065375    0.3077002    0.3077002    0.3099757
- 
-:EIG00151:       0.3099757    0.3129735    0.3252373    0.3308021    0.3314000
-:EIG00156:       0.3314000    0.3332469    0.3332469    0.3383336    0.3393695
-:EIG00161:       0.3393695    0.3402151    0.3431619    0.3466946    0.3466946
-:EIG00166:       0.3670220    0.3866686    0.3893335    0.3893335    0.3894113
-:EIG00171:       0.3895890    0.3895890    0.3925752    0.3993990    0.3993990
-:EIG00176:       0.4005727    0.4005727    0.4007730    0.4025468    0.4059919
-:EIG00181:       0.4059919    0.4065576    0.4100744    0.4100744    0.4248230
-:EIG00186:       0.4263409    0.4263409    0.4281535    0.4281535    0.4285840
-:EIG00191:       0.4339600    0.4339600    0.4344780    0.4344780    0.4347119
-:EIG00196:       0.4389674    0.4419675    0.4502705    0.4502705    0.4619214
- 
-:EIG00201:       0.4619214    0.4655583    0.4655583    0.4656269    0.4727662
-:EIG00206:       0.4727662    0.4735650    0.4735853    0.4735853    0.4746250
-:EIG00211:       0.4803829    0.4822031    0.4822031    0.4851011    0.4851011
-:EIG00216:       0.4874584    0.4875376    0.4875376    0.4879649    0.4879649
-:EIG00221:       0.4880868    0.4883986    0.4957129    0.4972794    0.4972794
-:EIG00226:       0.4987338    0.4987338    0.4987987    0.5004193    0.5004193
-:EIG00231:       0.5018262    0.5022554    0.5022554    0.5060977    0.5569495
-:EIG00236:       0.5687157    0.5711220    0.5711950    0.5711950    0.5718044
-:EIG00241:       0.5718044    0.5940253    0.5968252    0.5972054    0.5972054
-:EIG00246:       0.5986447    0.5986447    0.5997518    0.6014470    0.6014470
- 
-:EIG00251:       0.6052191    0.6052191    0.6057285    0.6067084    0.6071055
-:EIG00256:       0.6186234    0.6186234    0.6192035    0.6193295    0.6193295
-:EIG00261:       0.6193325    0.6241289    0.6265957    0.6265957    0.6307931
-:EIG00266:       0.6312785    0.6312785    0.6325940    0.6358411    0.6358411
-:EIG00271:       0.6460429    0.6474394    0.6474394    0.6505013    0.6505013
-:EIG00276:       0.6507510    0.6522013    0.6522013    0.6663459    0.6744061
-:EIG00281:       0.6744061    0.6747878    0.6747878    0.6751566    0.6759566
-:EIG00286:       0.6819681    0.6870893    0.6870893    0.6882325    0.6882325
-:EIG00291:       0.6890647    0.6896309    0.6896309    0.6921507    0.6935463
-:EIG00296:       0.6935463    0.6956867    0.7001492    0.7002635    0.7008559
- 
-:EIG00301:       0.7012423    0.7012423    0.7022821    0.7022821    0.7060423
-:EIG00306:       0.7120931    0.7133042    0.7133042    0.7144140    0.7145572
-:EIG00311:       0.7145572    0.7173586    0.7173586    0.7177382    0.7182198
-:EIG00316:       0.7182198    0.7186121    0.7186121    0.7245723    0.7667665
-:EIG00321:       0.7674981    0.7674981    0.7683861    0.7687711    0.7687711
-:EIG00326:       0.7748183    0.7750025    0.7768585    0.7768585    0.7780816
-:EIG00331:       0.7780816    0.7784570    0.7837049    0.7866771    0.7875513
-:EIG00336:       0.7875513    0.7876234    0.7876234    0.7886186    0.7886186
-:EIG00341:       0.7888457    0.7893104    0.7894290    0.7894290    0.7996306
-:EIG00346:       0.8074739    0.8083056    0.8083056    0.8085802    0.8085802
- 
-:EIG00351:       0.8087796    0.8094797    0.8094797    0.8101760    0.8110745
-:EIG00356:       0.8110745    0.8143070    0.8143070    0.8364940    0.8548377
-:EIG00361:       0.8588935    0.8588935    0.8624726    0.8624726    0.8630313
-:EIG00366:       0.8632731    0.8632731    0.8633784    0.8650810    0.8650810
-:EIG00371:       0.8691328    0.8691328    0.8694181    0.8719588    0.8758156
-:EIG00376:       0.8758156    0.8770275    0.8770275    0.8777068    0.8777913
-:EIG00381:       0.8782386    0.8798566    0.8803549    0.8803549    0.8819929
-:EIG00386:       0.8824847    0.8824847    0.9019036    0.9019036    0.9028584
-:EIG00391:       0.9028584    0.9028749    0.9028749    0.9032705    0.9036743
-:EIG00396:       0.9048097    0.9051090    0.9051090    0.9064149    0.9076928
- 
-:EIG00401:       0.9085776    0.9085776    0.9108276    0.9108276    0.9113433
-:EIG00406:       0.9209510    0.9209510    0.9221233    0.9275448    0.9275448
-:EIG00411:       0.9278765    0.9292606    0.9292606    0.9510747    0.9573916
-:EIG00416:       0.9573916    0.9582181    0.9583923    0.9586663    0.9586663
-:EIG00421:       0.9603719    0.9603719    0.9630049    0.9697854    0.9697854
-:EIG00426:       0.9799606    0.9801522    0.9801522    0.9805632    0.9831485
-:EIG00431:       0.9831485    0.9936724    0.9952846    0.9962924    0.9963485
-:EIG00436:       0.9963485    0.9974333    0.9974333    0.9976890    0.9992270
-:EIG00441:       0.9992270    1.0016411    1.0016411    1.0040053    1.0114538
-:EIG00446:       1.0114538    1.0115245    1.0134415    1.0134415    1.0161377
- 
-:EIG00451:       1.0220659    1.0220659    1.0239793    1.0265176    1.0323123
-:EIG00456:       1.0323123    1.0326792    1.0326792    1.0346897    1.0350724
-:EIG00461:       1.0350724    1.0358906    1.0369046    1.0408991    1.0408991
-:EIG00466:       1.0463303    1.0463303    1.0496493    1.0578138    1.0610524
-:EIG00471:       1.0611325    1.0611325    1.0623755    1.0623755    1.0643019
-:EIG00476:       1.0643019    1.0643295    1.0712890    1.0712890    1.0804344
-:EIG00481:       1.0975520    1.1297504    1.1297961    1.1297961    1.1339235
-:EIG00486:       1.1339235    1.1492820    1.1526677    1.1526677    1.1558227
-:EIG00491:       1.1563099    1.1563099    1.1575097    1.1583564    1.1583564
-:EIG00496:       1.1594550    1.1594550    1.1661227    1.1754504    1.1821205
- 
-:EIG00501:       1.1838111    1.1838111    1.1845720    1.1847073    1.1847073
-:EIG00506:       1.1884760    1.1938162    1.1994204    1.1994204    1.2011940
-:EIG00511:       1.2038703    1.2038703    1.2081734    1.2081734    1.2092978
-:EIG00516:       1.2093567    1.2093567    1.2119603    1.2122144    1.2131809
-:EIG00521:       1.2131809    1.2146770    1.2147777    1.2147777    1.2151162
-:EIG00526:       1.2151162    1.2165376    1.2165376    1.2183575    1.2232216
-:EIG00531:       1.2232216    1.2237015    1.2240409    1.2271746    1.2273186
-:EIG00536:       1.2273186    1.2285161    1.2285161    1.2308831    1.2378647
-:EIG00541:       1.2378647    1.2390308    1.2400784    1.2403822    1.2404692
-:EIG00546:       1.2404692    1.2409780    1.2409780    1.2411458    1.2411458
- 
-:EIG00551:       1.2415628    1.2432045    1.2434868    1.2434868    1.2509615
-:EIG00556:       1.2509615    1.2544192    1.2585818    1.2712757    1.2712757
-:EIG00561:       1.2728980    1.2739018    1.2739018    1.2771413    1.2779302
-:EIG00566:       1.2779302    1.2796176    1.2806772    1.2806772    1.2818370
-:EIG00571:       1.2944486    1.2948569    1.2971310    1.2971310    1.2996660
-:EIG00576:       1.2996660    1.3016469    1.3016469    1.3031704    1.3155203
-:EIG00581:       1.3159474    1.3159474    1.3170025    1.3196595    1.3196595
-:EIG00586:       1.3226442    1.3226442    1.3241507    1.3241507    1.3247808
-:EIG00591:       1.3263402    1.3269923    1.3269923    1.3312627    1.3341936
-:EIG00596:       1.3361436    1.3361436    1.3471852    1.3481541    1.3481888
- 
-:EIG00601:       1.3481888    1.3488768    1.3488768    1.3494909    1.3494909
-:EIG00606:       1.3500412    1.3500412    1.3509923    1.3509923    1.3511529
-:EIG00611:       1.3584272    1.3584272    1.3586999    1.3606412    1.3622721
-:EIG00616:       1.3622721    1.3631956    1.3645747    1.3706322    1.3706322
-:EIG00621:       1.3709112    1.3719299    1.3719299    1.3728275    1.3728275
-:EIG00626:       1.3739274    1.3756261    1.3756261    1.3765255    1.3767458
-:EIG00631:       1.3782491    1.3782491    1.3791045    1.3818424    1.3818859
-:EIG00636:       1.3818859    1.3837738    1.3837738    1.3841701    1.3841701
-:EIG00641:       1.3846569    1.3848123    1.3848123    1.3849843    1.3901013
-:EIG00646:       1.3964248    1.3964248    1.3971531    1.4167292    1.4171594
- 
-:EIG00651:       1.4171594    1.4173714    1.4201650    1.4264943    1.4264943
-:EIG00656:       1.4274448    1.4274448    1.4321030    1.4321030    1.4326820
-:EIG00661:       1.4345532    1.4345532    1.4350771    1.4350771    1.4356138
-:EIG00666:       1.4369458    1.4372161    1.4421541    1.4445372    1.4445372
-:EIG00671:       1.4471359    1.4509249    1.4509249    1.4513874    1.4513874
-:EIG00676:       1.4529476    1.4529476    1.4535119    1.4618621    1.4618621
-:EIG00681:       1.4626712    1.4651106    1.4695546    1.4695546    1.4718352
-:EIG00686:       1.4734522    1.4734522    1.4737621    1.4737621    1.4740139
-:EIG00691:       1.4754127    1.4798906    1.4798906    1.4804323    1.4901241
-:EIG00696:       1.4905575    1.4905575    1.4925327    1.4925327    1.4964080
- 
-:EIG00701:       1.4964080    1.4964859    1.4982040    1.5021904    1.5021904
-:EIG00706:       1.5039866    1.5039866    1.5045453    1.5047655    1.5054760
-:EIG00711:       1.5054760    1.5066050    1.5066050    1.5067497    1.5069575
-:EIG00716:       1.5069575    1.5072976    1.5243823    1.5243823    1.5257654
-:EIG00721:       1.5258934    1.5258934    1.5263659    1.5277407    1.5277407
-:EIG00726:       1.5297110    1.5415790    1.5415790    1.5424798    1.5471396
-:EIG00731:       1.5548214    1.5550035    1.5550035    1.5563723    1.5563723
-:EIG00736:       1.5576686    1.5591006    1.5693029    1.5693029    1.5725816
-:EIG00741:       1.5725816    1.5748483    1.5748483    1.5762059    1.5770248
-:EIG00746:       1.5770248    1.5771737    1.5775656    1.5775656    1.5776041
- 
-:EIG00751:       1.5819561    1.5826139    1.5843091    1.5843091    1.5845659
-:EIG00756:       1.5860475    1.5860475    1.5886805    1.5962606    1.6005978
-:EIG00761:       1.6005978    1.6038901    1.6038901    1.6038912    1.6051592
-:EIG00766:       1.6051592    1.6052222    1.6066640    1.6090072    1.6090072
-:EIG00771:       1.6098760    1.6098760    1.6106708    1.6165485    1.6181479
-:EIG00776:       1.6181479    1.6293345    1.6349289    1.6349289    1.6388460
-:EIG00781:       1.6388460    1.6397235    1.6402135    1.6418858    1.6418858
-:EIG00786:       1.6482278    1.6482587    1.6482587    1.6491397    1.6505214
-:EIG00791:       1.6505214    1.6511452    1.6515266    1.6515266    1.6524969
-:EIG00796:       1.6530931    1.6530931    1.6538105    1.6538105    1.6547836
- 
-:EIG00801:       1.6589478    1.6599382    1.6599382    1.6612397    1.6612397
-:EIG00806:       1.6620997    1.6625955    1.6625955    1.6629537    1.6639525
-:EIG00811:       1.6639525    1.6646751    1.6646751    1.6646930    1.6679572
-:EIG00816:       1.6719222    1.6767660    1.6767660    1.6790231    1.6924490
-:EIG00821:       1.6961391    1.6973425    1.6973425    1.6977447    1.6977447
-:EIG00826:       1.6989406    1.6989406    1.7018139    1.7018139    1.7033117
-:EIG00831:       1.7041920    1.7240740    1.7253600    1.7253600    1.7258248
-:EIG00836:       1.7258248    1.7297896    1.7385969    1.7551307    1.7553832
-:EIG00841:       1.7553832    1.7561209    1.7561209    1.7580208    1.7580208
-:EIG00846:       1.7580939    1.7595533    1.7595533    1.7604036    1.7604036
- 
-:EIG00851:       1.7607809    1.7634662    1.7685765    1.7685765    1.7707079
-:EIG00856:       1.7716248    1.7716248    1.7744419    1.7759452    1.7759452
-:EIG00861:       1.7806347    1.7862044    1.7867029    1.7869000    1.7869000
-:EIG00866:       1.7869249    1.7869249    1.7879371    1.7887259    1.7887259
-:EIG00871:       1.7888101    1.7889906    1.7889906    1.7903246    1.7903246
-:EIG00876:       1.7941852    1.7941852    1.7952842    1.7952842    1.7966267
-:EIG00881:       1.7973557    1.8013138    1.8015004    1.8015004    1.8075034
-:EIG00886:       1.8119242    1.8288160    1.8288832    1.8288832    1.8295640
-:EIG00891:       1.8295640    1.8331898    1.8372890    1.8372890    1.8378351
-:EIG00896:       1.8392772    1.8392772    1.8448172    1.8448172    1.8454892
- 
-:EIG00901:       1.8491172    1.8527702    1.8527702    1.8583346    1.8623241
-:EIG00906:       1.8623241    1.8682595    1.8682595    1.8709377    1.8715127
-:EIG00911:       1.8716301    1.8716301    1.8727425    1.8727425    1.8814939
-:EIG00916:       1.8867326    1.8867326    1.8893884    1.8896241    1.8896241
-:EIG00921:       1.8931618    1.8958575    1.8958575    1.9014918    1.9014918
-:EIG00926:       1.9030335    1.9032030    1.9032030    1.9038431    1.9039908
-:EIG00931:       1.9039908    1.9053846    1.9065923    1.9103034    1.9105504
-:EIG00936:       1.9105504    1.9215393    1.9215393    1.9242125    1.9249610
-:EIG00941:       1.9251334    1.9251334    1.9256563    1.9256563    1.9280931
-:EIG00946:       1.9280931    1.9285399    1.9312344    1.9395590    1.9395590
- 
-:EIG00951:       1.9396169    1.9409570    1.9409570    1.9445398    1.9445398
-:EIG00956:       1.9459339    1.9471771    1.9471771    1.9473494    1.9488351
-:EIG00961:       1.9525853    1.9525853    1.9533082    1.9533082    1.9533698
-:EIG00966:       1.9558817    1.9559423    1.9559423    1.9571670    1.9576035
-:EIG00971:       1.9576038    1.9576038    1.9602863    1.9623582    1.9633349
-:EIG00976:       1.9633349    1.9650456    1.9656551    1.9656551    1.9675874
-:EIG00981:       1.9679132    1.9679132    1.9693457    1.9699029    1.9699029
-:EIG00986:       1.9705099    1.9710659    1.9710659    1.9741478    1.9741478
-:EIG00991:       1.9742468    1.9742468    1.9762819    1.9762819    1.9764010
-:EIG00996:       1.9809936    1.9817271    1.9888108    1.9888108    1.9920731
- 
-:EIG01001:       1.9962315    1.9962315    1.9978727    1.9978727    2.0089639
-:EIG01006:       2.0090134    2.0090134    2.0096050    2.0178697    2.0213513
-:EIG01011:       2.0213513    2.0217967    2.0221665    2.0229299    2.0231882
-:EIG01016:       2.0231882    2.0246009    2.0246009    2.0262509    2.0262509
-:EIG01021:       2.0348515    2.0451066    2.0451066    2.0465089    2.0475891
-:EIG01026:       2.0476597    2.0476597    2.0481135    2.0486499    2.0487051
-:EIG01031:       2.0487051    2.0507402    2.0507402    2.0513738    2.0530170
-:EIG01036:       2.0530170    2.0545051    2.0545051    2.0584416    2.0584416
-:EIG01041:       2.0589349    2.0610282    2.0614142    2.0614142    2.0621493
-:EIG01046:       2.0621493    2.0643608    2.0646397    2.0647778    2.0647778
- 
-:EIG01051:       2.0713949    2.0723043    2.0723043    2.0738184    2.0741451
-:EIG01056:       2.0741451    2.0919596    2.0933072    2.0933072    2.0969195
-:EIG01061:       2.0995518    2.0995518    2.1066208    2.1085547    2.1085547
-:EIG01066:       2.1093075    2.1101898    2.1101898    2.1103205    2.1111219
-:EIG01071:       2.1117203    2.1117203    2.1158229    2.1158229    2.1164663
-:EIG01076:       2.1170529    2.1170529    2.1174166    2.1174166    2.1179568
-:EIG01081:       2.1211810    2.1217929    2.1217929    2.1228732    2.1229340
-:EIG01086:       2.1229340    2.1274664    2.1400719    2.1400719    2.1503021
-:EIG01091:       2.1503021    2.1507847    2.1516629    2.1516629    2.1534426
-:EIG01096:       2.1534744    2.1538615    2.1565629    2.1565629    2.1591025
- 
-:EIG01101:       2.1591025    2.1594909    2.1619179    2.1619179    2.1626227
-:EIG01106:       2.1626227    2.1629919    2.1630847    2.1630847    2.1632214
-:EIG01111:       2.1635814    2.1649760    2.1649760    2.1653062    2.1653062
-:EIG01116:       2.1696421    2.1701225    2.1703286    2.1703286    2.1705107
-:EIG01121:       2.1721822    2.1721822    2.1757021    2.1763187    2.1763187
-:EIG01126:       2.1820350    2.1836126    2.1836126    2.1841232    2.1852255
-:EIG01131:       2.1857856    2.1861849    2.1861849    2.1864473    2.1864473
-:EIG01136:       2.1871991    2.1871991    2.1875227    2.1875227    2.1902833
-:EIG01141:       2.1909599    2.1927172    2.1927172    2.1981278    2.1999104
-:EIG01146:       2.2004357    2.2004357    2.2020223    2.2020223    2.2024499
- 
-:EIG01151:       2.2066890    2.2079131    2.2079131    2.2082983    2.2085667
-:EIG01156:       2.2085667    2.2088596    2.2088596    2.2098837    2.2098837
-:EIG01161:       2.2099916    2.2112108    2.2115391    2.2115391    2.2119522
-:EIG01166:       2.2126562    2.2136514    2.2136514    2.2151392    2.2163649
-:EIG01171:       2.2167020    2.2167020    2.2180855    2.2180855    2.2199723
-:EIG01176:       2.2202248    2.2202248    2.2207935    2.2207935    2.2211301
-:EIG01181:       2.2215848    2.2215848    2.2222703    2.2222703    2.2231730
-:EIG01186:       2.2246906    2.2252699    2.2252699    2.2287318    2.2306787
-:EIG01191:       2.2429833    2.2432070    2.2432070    2.2432840    2.2432840
-:EIG01196:       2.2446724    2.2446900    2.2446900    2.2482726    2.2482726
- 
-:EIG01201:       2.2490595    2.2527178    2.2527178    2.2537953    2.2555895
-:EIG01206:       2.2555895    2.2563617    2.2575210    2.2601993    2.2601993
-:EIG01211:       2.2716852    2.2716852    2.2720157    2.2740196    2.2740196
-:EIG01216:       2.2743810    2.2924944    2.3050943    2.3050943    2.3060704
-:EIG01221:       2.3102373    2.3102373    2.3368703    2.3409747    2.3409747
-:EIG01226:       2.3436386    2.3436386    2.3442463    2.3462697    2.3481042
-:EIG01231:       2.3488216    2.3488216    2.3505485    2.3508148    2.3508148
-:EIG01236:       2.3547413    2.3560847    2.3560847    2.3568465    2.3568465
-:EIG01241:       2.3605214    2.3787532    2.3787532    2.3789977    2.3809834
-:EIG01246:       2.3809834    2.3866056    2.3947058    2.3947058    2.3951683
- 
-:EIG01251:       2.3955572    2.3955572    2.3968616    2.3968616    2.3972417
-:EIG01256:       2.3983545    2.3985012    2.3991697    2.3991697    2.3992926
-:EIG01261:       2.3994338    2.3994338    2.4019138    2.4019138    2.4045595
-:EIG01266:       2.4045595    2.4096114    2.4096114    2.4096480    2.4126328
-:EIG01271:       2.4127562    2.4127562    2.4132857    2.4135227    2.4135227
-:EIG01276:       2.4142905    2.4160459    2.4160459    2.4161148    2.4174336
-:EIG01281:       2.4177707    2.4177707    2.4186144    2.4186144    2.4197954
-:EIG01286:       2.4197954    2.4202650    2.4206820    2.4206820    2.4211973
-:EIG01291:       2.4211973    2.4229933    2.4244351    2.4276189    2.4276189
-:EIG01296:       2.4312154    2.4360293    2.4397955    2.4403886    2.4405051
- 
-:EIG01301:       2.4405051    2.4422380    2.4422380    2.4424897    2.4424897
-:EIG01306:       2.4426744    2.4426744    2.4442017    2.4510280    2.4510280
-:EIG01311:       2.4518179    2.4518199    2.4518199    2.4540968    2.4555441
-:EIG01316:       2.4555441    2.4605836    2.4620202    2.4620374    2.4620374
-:EIG01321:       2.4669923    2.4679123    2.4679123    2.4689395    2.4689395
-:EIG01326:       2.4697077    2.4713333    2.4713333    2.4728408    2.4729250
-:EIG01331:       2.4729250    2.4754208    2.4754208    2.4780336    2.4804967
-:EIG01336:       2.4830560    2.4830560    2.4839933    2.4889614    2.4906669
-:EIG01341:       2.4906669    2.4912407    2.4912407    2.4971435
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:WARN : RESULT OF INTEGRATION:   97.98679; SHOULD BE:   98.00000
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454829   -0.398884  2.00000000
-:BAN00090:  90   -0.437491   -0.396828  2.00000000
-:BAN00091:  91   -0.433476   -0.390882  2.00000000
-:BAN00092:  92   -0.395637   -0.369644  2.00000000
-:BAN00093:  93   -0.383108   -0.307515  2.00000000
-:BAN00094:  94   -0.382570   -0.307515  2.00000000
-:BAN00095:  95   -0.375903   -0.307194  2.00000000
-:BAN00096:  96   -0.340138   -0.299835  2.00000000
-:BAN00097:  97   -0.305749   -0.268300  2.00000000
-:BAN00098:  98   -0.221624   -0.204501  1.87416557
-:BAN00099:  99   -0.204581   -0.192835  0.09942008
-:BAN00100: 100   -0.197005   -0.192835  0.00000000
-:BAN00101: 101   -0.156322   -0.100024  0.00000000
-:BAN00102: 102   -0.099379   -0.071587  0.00000000
-:BAN00103: 103   -0.098542   -0.058567  0.00000000
-:BAN00104: 104   -0.090698   -0.043023  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2045433780
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.810534
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6536 1.1328 0.0207 0.0030 0.3775 0.4868 0.2685 0.0023 0.0044 0.0029 0.0011 0.0098
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6536 -1.1800    1.1328 -0.6478    0.0207 -0.8178    0.0030 -0.8294
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.10050    -5.31994     5.21943       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.968529
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6457 1.2883 0.0301 0.0043 0.4593 0.4797 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6457 -1.2803    1.2883 -0.7362    0.0301 -0.7475    0.0043 -0.8346
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52509    -0.53276    -2.52964     4.05476       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970518
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6454 1.2905 0.0300 0.0041 0.4583 0.4825 0.3494 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6454 -1.2757    1.2905 -0.7284    0.0300 -0.7638    0.0041 -0.8566
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.42862    -0.11951    -2.64207     4.07070       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981044
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0306 0.0042 0.4772 0.4791 0.3438 0.0031 0.0107 0.0109 0.0028 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0306 -0.7556    0.0042 -0.8500
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20821    -0.19377    -2.29509     4.50328       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982343
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3018 0.0307 0.0042 0.3464 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3018 -0.7216    0.0307 -0.7569    0.0042 -0.8518
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41162    -2.10931    -2.30232       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.994089
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3125 0.0309 0.0043 0.3631 0.4665 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6460 -1.2664    1.3125 -0.7124    0.0309 -0.7648    0.0043 -0.8538
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.73975    -1.45608    -2.28367       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987667
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3059 0.0308 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2761    1.3059 -0.7276    0.0308 -0.7618    0.0043 -0.8509
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60668    -2.31194    -2.29476       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982389
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3005 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3005 -0.7183    0.0309 -0.7429    0.0043 -0.8406
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71811    -2.28765    -2.43044       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984632
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3039 0.0307 0.0042 0.3462 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3039 -0.7210    0.0307 -0.7570    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.44376    -2.28803    -2.15576       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983996
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0028 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2706    1.3028 -0.7222    0.0308 -0.7539    0.0043 -0.8488
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.61898    -2.30473    -2.31427       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982997
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3403 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7415    0.0043 -0.8395
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70211    -2.31731    -2.38479       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986675
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3061 0.0307 0.0042 0.4789 0.4794 0.3481 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3061 -0.7146    0.0307 -0.7523    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.18630    -0.05258    -2.21055     4.39686       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988594
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3095 0.0307 0.0042 0.3538 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3095 -0.7053    0.0307 -0.7478    0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE  13 =     4.167579      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.973586
- 
-:SUM  : SUM OF EIGENVALUES =        -172.859729868
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    161.187303092      0.000000000      0.000000000    161.187303092
-
-:1S 001: 1S                 -19.800855688 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.031242980      2.357452618     20.898698487      0.000000000
-
-:1S 002: 1S                 -19.739388380 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.257163295    -35.017171546     -4.106733559      0.000000000
-
-:1S 003: 1S                 -19.734386826 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.551354831     -0.916277540     13.520342200      0.000000000
-
-:1S 004: 1S                 -19.721409933 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.129982416      0.000000000      0.000000000     -5.129982416
-
-:1S 005: 1S                 -19.719850577 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.451489987      0.000000000      0.000000000    -13.451489987
-
-:1S 006: 1S                 -19.705198851 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.379430873      0.000000000      0.000000000      1.379430873
-
-:1S 007: 1S                 -19.720462967 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.381953075      0.000000000      0.000000000      6.381953075
-
-:1S 008: 1S                 -19.714633779 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.507527381      0.000000000      0.000000000     -6.507527381
-
-:1S 009: 1S                 -19.718039854 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.337526295      0.000000000      0.000000000     -0.337526295
-
-:1S 010: 1S                 -19.717989788 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.489887498      0.000000000      0.000000000     -4.489887498
-
-:1S 011: 1S                 -19.711708360 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.236895295     -3.221444173     -4.128846058      0.000000000
-
-:1S 012: 1S                 -19.710596888 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700850541 Ry
-:CINT Core integral, Spin Up atom    1      1.99975931
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975404
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975384
-:CINT Core integral, Spin Up atom    8      1.99975403
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975400
-:CINT Core integral, Spin Up atom   12      1.99975388
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.745487        0.000000      122.810909      127.556396
-:RTO002:   2        4.607915        0.000000      122.764975      127.372890
-:RTO003:   3        4.607367        0.000000      122.763432      127.370800
-:RTO004:   4        4.606479        0.000000      122.758836      127.365315
-:RTO005:   5        4.604792        0.000000      122.758595      127.363387
-:RTO006:   6        4.605693        0.000000      122.752166      127.357859
-:RTO007:   7        4.610118        0.000000      122.755524      127.365642
-:RTO008:   8        4.610567        0.000000      122.758354      127.368920
-:RTO009:   9        4.604219        0.000000      122.757618      127.361837
-:RTO010:  10        4.607927        0.000000      122.757441      127.365369
-:RTO011:  11        4.610034        0.000000      122.757959      127.367993
-:RTO012:  12        4.601979        0.000000      122.756737      127.358716
-:RTO013:  13        4.590499        0.000000      122.756621      127.347120
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4184683
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8102926
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9682838
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9702722
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807973
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9820951
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9938429
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874204
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9821427
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9843853
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837505
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827509
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9864289
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9883486
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.96155
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4315721
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218103
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693658
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705307
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808584
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813294
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9927913
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872820
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819931
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834300
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836164
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826071
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853832
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870205
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0138599
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0013317
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0005582
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0003045
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0009759
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0013037
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0002765
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0002839
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0011715
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0002770
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0002829
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0012743
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0016107
-
-:DIS  :  CHARGE DISTANCE       ( 0.0138599 for atom    1 spin 1)      0.0015861
-:BIG check (qbig,qrms,qtot)    0.462D-02   0.250D-02   0.159D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          14        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70130 DISTAN  2.024E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33959 DISTAN  6.869E-02 % 
- Step History
- 1  2.0000E-01  4.8849E-01  3.7869E-01  1.0000E+00
- 2  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 3  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 4  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 5  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 6  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 7  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 8  1.7867E-01  4.8987E-01  6.6898E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    6
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.647130E+00   0.000000E+00   6.075034E-01   5.266049E+00   5.951272E+00   0.000000E+00
-   2   5.506432E-01   0.000000E+00   6.879231E-01   1.555257E+00   2.995393E+00   0.000000E+00
-   3   4.115643E-01   0.000000E+00   1.750758E-01   6.790508E-01   1.167790E+00   0.000000E+00
-   4   8.151967E-02   0.000000E+00   8.417155E-01   3.301616E-01   4.070488E-01   0.000000E+00
-   5   2.379921E-02   0.000000E+00   9.380728E-02   1.526200E-01   1.695661E-01   0.000000E+00
-   6   5.979510E-04   0.000000E+00   6.139347E-02   1.263028E-02   1.832544E-02   0.000000E+00
-   7  -2.612611E-05   0.000000E+00   2.171864E-01   3.750423E-03   4.400498E-03   0.000000E+00
-   8  -6.733051E-04   0.000000E+00   2.994956E-02   4.816296E-04   7.589137E-04   0.000000E+00
- 
-:INFO : <Y>/<S>   0.184D+01  0.320D+01
-:INFO :   Ratio Explained   4.068E-04
-Expected diagonalization  5.2665E+00  1.8772E-03
-:INFO :  Singular value   6.022E+00 Weight   1.000E+00 Projections   1.421E-03 -5.719E-02
-:INFO :  Singular value   2.972E+00 Weight   1.000E+00 Projections  -6.232E-03 -1.278E-02
-:INFO :  Singular value   1.170E+00 Weight   1.000E+00 Projections   2.478E-02 -8.247E-03
-:INFO :  Singular value   4.062E-01 Weight   1.000E+00 Projections  -7.982E-03 -8.751E-03
-:INFO :  Singular value   1.690E-01 Weight   9.999E-01 Projections  -3.870E-02 -3.402E-02
-:INFO :  Singular value   1.851E-02 Weight   9.898E-01 Projections   2.240E-02  4.797E-02
-:INFO :  Singular value   4.373E-03 Weight   8.444E-01 Projections   5.400E-03 -9.879E-02
-:INFO :  Singular value   7.551E-04 Weight   1.393E-01 Projections   1.264E-01  4.400E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     9.80  4.047E-01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     2.43  1.616E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.99
-:INFO :  Bounds         0.139D+00  0.200D+00  0.262D+01  0.139D+00
-:DIRM :  MEMORY 8/8 RESCALE  10.52 RED 1.789 PRED 0.067 NEXT 0.057 COND 6.98E-01
-:INFOA :   Angle     MSEC  to MSR1 Full      34.23
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.684E-03 |PRATT|= 1.001E-01 ANGLE=  44.1 DEGREES
-:DIRQ :  |MSR1|= 2.564E-03 |PRATT|= 9.232E-02 ANGLE=  46.1 DEGREES
-:DIR  :  |MSR1|= 3.712E-03 |PRATT|= 1.362E-01 ANGLE=  45.1 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 1.88E-03  GREED: 0.139  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4295810
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218090
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693923
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705778
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9809020
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813808
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928707
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873312
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820276
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834860
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836560
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826333
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854241
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870577
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22167361
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         24.696          0.000          0.000        -24.696 partial forces
-:FOR002:   2.ATOM         50.425        -50.231          4.416          0.000 partial forces
-:FOR003:   3.ATOM         10.602         -0.063         10.602          0.000 partial forces
-:FOR004:   4.ATOM          6.388         -5.373         -3.455          0.000 partial forces
-:FOR005:   5.ATOM          4.009          0.000          0.000          4.009 partial forces
-:FOR006:   6.ATOM         34.344          0.000          0.000         34.344 partial forces
-:FOR007:   7.ATOM          2.695          0.000          0.000         -2.695 partial forces
-:FOR008:   8.ATOM          9.104          0.000          0.000         -9.104 partial forces
-:FOR009:   9.ATOM          4.767          0.000          0.000          4.767 partial forces
-:FOR010:  10.ATOM          0.676          0.000          0.000          0.676 partial forces
-:FOR011:  11.ATOM          1.867          0.000          0.000          1.867 partial forces
-:FOR012:  12.ATOM          3.280          1.804          2.740          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.348         21.387          0.000 partial forces
-:FCA002:   2.ATOM                       -50.231          4.416          0.000 partial forces
-:FCA003:   3.ATOM                        -0.063         10.602          0.000 partial forces
-:FCA004:   4.ATOM                        -5.373         -3.455          0.000 partial forces
-:FCA005:   5.ATOM                         2.005          3.472          0.000 partial forces
-:FCA006:   6.ATOM                        17.172         29.742          0.000 partial forces
-:FCA007:   7.ATOM                        -2.695          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.552         -7.885          0.000 partial forces
-:FCA009:   9.ATOM                         4.767          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.338          0.585          0.000 partial forces
-:FCA011:  11.ATOM                         1.867          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.804          2.740          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.257980372    14.257980372     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.001955448   -24.585419989     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.073225531    10.564982817     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.204673076    -6.556945152     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.314841874     4.629683748     0.000000000 partial forces
-:FGL006:   6.ATOM                19.828326365    39.656652730     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.112346333    -1.556173167     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.256450487   -10.512900974     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.504485341     2.752242670     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.390256467     0.780512933     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.156146011     1.078073006     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.083131638     3.781137432     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE016: 16. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11494E+01
-:EFG001:                        EFG         =     4.74670   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11077     0.19238
-                               V22  TOT/SRF=     1.26035    -1.00221
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11300    0.00000    0.00000       -1.11300    0.00000    0.00000
-              0.00000   -3.63371    0.00000        0.00000   -3.63371    0.00000
-              0.00000    0.00000    4.74670        0.00000    0.00000    4.74670
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53104
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11748E+01
-:EFG002:                        EFG         =     2.22271   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92493    -1.05232
-                               V22  TOT/SRF=     0.36937    -0.09790
-                               V22M TOT/SRF=    -0.54335    -0.04466
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74199   -0.54335    0.00000       -0.45435    0.00000    0.00000
-             -0.54335   -1.48072    0.00000        0.00000   -1.76837    0.00000
-              0.00000    0.00000    2.22271        0.00000    0.00000    2.22271
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5294  0.0000
-                                     -0.5294  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59118
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11713E+01
-:EFG003:                        EFG         =     2.31156   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00187    -1.00543
-                               V22  TOT/SRF=     0.54225    -0.00461
-                               V22M TOT/SRF=    -0.09192     0.02146
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61353   -0.09192    0.00000       -0.60579    0.00000    0.00000
-             -0.09192   -1.69803    0.00000        0.00000   -1.70577    0.00000
-              0.00000    0.00000    2.31156        0.00000    0.00000    2.31156
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0842  0.0000
-                                     -0.0842  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47586
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11651E+01
-:EFG004:                        EFG         =     2.69914   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33753    -0.99682
-                               V22  TOT/SRF=     0.03105    -0.01043
-                               V22M TOT/SRF=    -0.18103    -0.00019
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31852   -0.18103    0.00000       -1.16590    0.00000    0.00000
-             -0.18103   -1.38063    0.00000        0.00000   -1.53324    0.00000
-              0.00000    0.00000    2.69914        0.00000    0.00000    2.69914
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8431  0.0000
-                                     -0.8431  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13610
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11640E+01
-:EFG005:                        EFG         =     2.63504   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21698     0.50194
-                               V22  TOT/SRF=     1.93241    -0.86180
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63504    0.00000    0.00000        2.63504    0.00000    0.00000
-              0.00000   -1.22979    0.00000        0.00000   -1.22979    0.00000
-              0.00000    0.00000   -1.40525        0.00000    0.00000   -1.40525
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06659
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11578E+01
-:EFG006:                        EFG         =     1.90756   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16157     0.53913
-                               V22  TOT/SRF=     1.23693    -0.95240
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90756    0.00000    0.00000        1.90756    0.00000    0.00000
-              0.00000   -0.56630    0.00000        0.00000   -0.56630    0.00000
-              0.00000    0.00000   -1.34126        0.00000    0.00000   -1.34126
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40625
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11685E+01
-:EFG007:                        EFG         =     2.77776   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21743     0.48680
-                               V22  TOT/SRF=     2.07487    -0.88564
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77776    0.00000    0.00000        2.77776    0.00000    0.00000
-              0.00000   -1.37198    0.00000        0.00000   -1.37198    0.00000
-              0.00000    0.00000   -1.40577        0.00000    0.00000   -1.40577
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01216
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11590E+01
-:EFG008:                        EFG         =     2.91478   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30462     0.50420
-                               V22  TOT/SRF=     2.16156    -0.84683
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91478    0.00000    0.00000        2.91478    0.00000    0.00000
-              0.00000   -1.40834    0.00000        0.00000   -1.40834    0.00000
-              0.00000    0.00000   -1.50645        0.00000    0.00000   -1.50645
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03366
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11636E+01
-:EFG009:                        EFG         =     2.66397   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09811     0.50128
-                               V22  TOT/SRF=     2.02998    -0.86327
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66397    0.00000    0.00000        2.66397    0.00000    0.00000
-              0.00000   -1.39599    0.00000        0.00000   -1.39599    0.00000
-              0.00000    0.00000   -1.26798        0.00000    0.00000   -1.26798
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04805
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11636E+01
-:EFG010:                        EFG         =     2.81547   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22221     0.49592
-                               V22  TOT/SRF=     2.10982    -0.85686
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81547    0.00000    0.00000        2.81547    0.00000    0.00000
-              0.00000   -1.40418    0.00000        0.00000   -1.40418    0.00000
-              0.00000    0.00000   -1.41129        0.00000    0.00000   -1.41129
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00253
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90153   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29071     0.48528
-                               V22  TOT/SRF=     2.15633    -0.85542
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90153    0.00000    0.00000        2.90153    0.00000    0.00000
-              0.00000   -1.41114    0.00000        0.00000   -1.41114    0.00000
-              0.00000    0.00000   -1.49039        0.00000    0.00000   -1.49039
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02731
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11576E+01
-:EFG012:                        EFG         =     2.61317   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26307    -1.00605
-                               V22  TOT/SRF=     0.02306     0.01017
-                               V22M TOT/SRF=    -0.04270     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28353   -0.04270    0.00000       -1.25806    0.00000    0.00000
-             -0.04270   -1.32964    0.00000        0.00000   -1.35511    0.00000
-              0.00000    0.00000    2.61317        0.00000    0.00000    2.61317
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5965  0.0000
-                                     -0.5965  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.8
-
-:ETA012:                         ASYMM. ETA =     0.03714
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38468   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06519    -1.02345
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19234    0.00000    0.00000       -1.19234    0.00000    0.00000
-              0.00000   -1.19234    0.00000        0.00000   -1.19234    0.00000
-              0.00000    0.00000    2.38468        0.00000    0.00000    2.38468
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    187.329646232      0.000000000      0.000000000   -187.329646232
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.112087923    -52.532207057    -16.664616914      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.202482385     35.213395612     14.813724373      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.473285825     -4.373629425    -16.917064851      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.254221039      0.000000000      0.000000000      9.254221039
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.838950108      0.000000000      0.000000000     47.838950108
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      3.973334252      0.000000000      0.000000000     -3.973334252
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.455356566      0.000000000      0.000000000    -15.455356566
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.281632084      0.000000000      0.000000000     11.281632084
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.029219754      0.000000000      0.000000000      1.029219754
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.291626151      0.000000000      0.000000000      6.291626151
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.458071392      4.962931690      6.848962017      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8709215E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8709215E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904047E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904047E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7904828E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7904828E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7865485E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7865485E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7892437E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7892437E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8144786E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8144786E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7891705E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7891705E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7882842E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7882842E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7910836E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7910836E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7888259E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7888259E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886002E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886002E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7953540E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7953540E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7975877E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7975877E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.27531504   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69343   0.12966
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83303  -2.69343  -1.13960 v5,v5c,v5x  -0.01344   0.12966  -0.14310
-:VZERY:v0,v0c,v0x  -0.17555   0.00000  -0.17555 v5,v5c,v5x  -0.17555   0.00000  -0.17555
-:VZERX:v0,v0c,v0x  -0.27568  -0.08305  -0.19263 v5,v5c,v5x  -0.12076   0.04149  -0.16225
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1800
-             APW+lo
-:E1_0001: E( 1)=   -0.6480
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7120
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4045
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6640942   -1.6009270   -1.6009270   -1.5963539   -1.5963539
-:EIG00006:      -1.5953667   -1.5628613   -1.4622694   -1.4614729   -1.4614729
-:EIG00011:      -1.4549897   -1.4549897   -1.4312093   -1.3945887   -1.3945887
-:EIG00016:      -1.3930698   -1.3866384   -1.3866384   -1.3282180   -1.2342354
-:EIG00021:      -1.2325908   -1.2325908   -1.2290391   -1.2290391   -1.1864672
-:EIG00026:      -1.1571342   -1.1569173   -1.1569173   -1.1369206   -1.1369206
-:EIG00031:      -1.0988379   -1.0578475   -1.0567680   -1.0567680   -1.0362604
-:EIG00036:      -1.0362604   -0.9589434   -0.8802899   -0.8802899   -0.8802156
-:EIG00041:      -0.8737658   -0.8737658   -0.8671808   -0.8656410   -0.8630124
-:EIG00046:      -0.8630124   -0.8281240   -0.8281240   -0.7739691   -0.7623252
- 
-:EIG00051:      -0.7585218   -0.7566515   -0.7566515   -0.7292391   -0.7292391
-:EIG00056:      -0.7130421   -0.6842369   -0.6842369   -0.6805053   -0.6805053
-:EIG00061:      -0.6802992   -0.6696491   -0.6686383   -0.6686383   -0.6651974
-:EIG00066:      -0.6651974   -0.6651176   -0.6648365   -0.6624143   -0.6624143
-:EIG00071:      -0.6466013   -0.5838241   -0.5838241   -0.5424784   -0.5359071
-:EIG00076:      -0.5359071   -0.5321613   -0.5255036   -0.5243680   -0.5243680
-:EIG00081:      -0.5216321   -0.5216321   -0.5114500   -0.4977632   -0.4565334
-:EIG00086:      -0.4565334   -0.4561751   -0.4547569   -0.4547569   -0.4333576
-:EIG00091:      -0.4333576   -0.3955769   -0.3074068   -0.3074068   -0.3071227
-:EIG00096:      -0.3056661   -0.3056661   -0.2209322   -0.1930216   -0.1930216
- 
-:EIG00101:      -0.0999485   -0.0984314   -0.0984314   -0.0906220   -0.0906220
-:EIG00106:      -0.0372749    0.0422104    0.0422104    0.0469777    0.0489955
-:EIG00111:       0.0526501    0.0526501    0.1019329    0.1091133    0.1092525
-:EIG00116:       0.1411062    0.1411623    0.1411623    0.1441670    0.1441670
-:EIG00121:       0.1535286    0.1724462    0.1794420    0.1794420    0.1857120
-:EIG00126:       0.1857120    0.1885119    0.1975442    0.1983465    0.1983465
-:EIG00131:       0.2001699    0.2001699    0.2010962    0.2034897    0.2062587
-:EIG00136:       0.2062587    0.2070363    0.2070363    0.2086801    0.2132541
-:EIG00141:       0.2816966    0.2822321    0.2843107    0.2843107    0.2852281
-:EIG00146:       0.2852281    0.3065944    0.3076534    0.3076534    0.3099476
- 
-:EIG00151:       0.3099476    0.3129823    0.3252859    0.3308289    0.3314319
-:EIG00156:       0.3314319    0.3332774    0.3332774    0.3384224    0.3394975
-:EIG00161:       0.3394975    0.3402929    0.3432474    0.3467739    0.3467739
-:EIG00166:       0.3671377    0.3867732    0.3893810    0.3893810    0.3894106
-:EIG00171:       0.3896087    0.3896087    0.3926597    0.3994359    0.3994359
-:EIG00176:       0.4007018    0.4007018    0.4009240    0.4025515    0.4061217
-:EIG00181:       0.4061217    0.4066427    0.4101851    0.4101851    0.4248697
-:EIG00186:       0.4263707    0.4263707    0.4281767    0.4281767    0.4286356
-:EIG00191:       0.4340552    0.4340552    0.4345693    0.4345693    0.4348226
-:EIG00196:       0.4390407    0.4420247    0.4503366    0.4503366    0.4620372
- 
-:EIG00201:       0.4620372    0.4656360    0.4656360    0.4657550    0.4729050
-:EIG00206:       0.4729050    0.4736750    0.4736750    0.4738503    0.4746364
-:EIG00211:       0.4806503    0.4822301    0.4822301    0.4851090    0.4851090
-:EIG00216:       0.4875187    0.4875727    0.4875727    0.4879799    0.4879799
-:EIG00221:       0.4881382    0.4884506    0.4958324    0.4973520    0.4973520
-:EIG00226:       0.4988315    0.4988315    0.4989157    0.5003989    0.5003989
-:EIG00231:       0.5017617    0.5022527    0.5022527    0.5061240    0.5570437
-:EIG00236:       0.5688565    0.5712841    0.5712841    0.5713791    0.5718943
-:EIG00241:       0.5718943    0.5941282    0.5968026    0.5971953    0.5971953
-:EIG00246:       0.5986435    0.5986435    0.5997249    0.6015711    0.6015711
- 
-:EIG00251:       0.6053288    0.6053288    0.6058124    0.6067612    0.6072361
-:EIG00256:       0.6187471    0.6187471    0.6192985    0.6193585    0.6194097
-:EIG00261:       0.6194097    0.6242424    0.6266579    0.6266579    0.6308744
-:EIG00266:       0.6313993    0.6313993    0.6326662    0.6358987    0.6358987
-:EIG00271:       0.6462305    0.6474621    0.6474621    0.6505644    0.6505644
-:EIG00276:       0.6508971    0.6522256    0.6522256    0.6664794    0.6744959
-:EIG00281:       0.6744959    0.6748193    0.6748193    0.6753686    0.6759104
-:EIG00286:       0.6820788    0.6871417    0.6871417    0.6882780    0.6882780
-:EIG00291:       0.6891232    0.6897200    0.6897200    0.6922345    0.6936659
-:EIG00296:       0.6936659    0.6957323    0.7002637    0.7003317    0.7009360
- 
-:EIG00301:       0.7012957    0.7012957    0.7023263    0.7023263    0.7060573
-:EIG00306:       0.7121737    0.7133105    0.7133105    0.7145079    0.7145941
-:EIG00311:       0.7145941    0.7174532    0.7174532    0.7178348    0.7182538
-:EIG00316:       0.7182538    0.7187123    0.7187123    0.7245480    0.7668643
-:EIG00321:       0.7675380    0.7675380    0.7685472    0.7688055    0.7688055
-:EIG00326:       0.7748202    0.7751075    0.7768622    0.7768622    0.7780954
-:EIG00331:       0.7780954    0.7784494    0.7839945    0.7868079    0.7876465
-:EIG00336:       0.7876465    0.7877285    0.7877285    0.7885995    0.7885995
-:EIG00341:       0.7888747    0.7893696    0.7895006    0.7895006    0.7997691
-:EIG00346:       0.8075720    0.8083433    0.8083433    0.8086478    0.8086478
- 
-:EIG00351:       0.8091583    0.8095615    0.8095615    0.8102082    0.8111643
-:EIG00356:       0.8111643    0.8143550    0.8143550    0.8366165    0.8548707
-:EIG00361:       0.8590044    0.8590044    0.8624920    0.8624920    0.8630540
-:EIG00366:       0.8633441    0.8633441    0.8635094    0.8651703    0.8651703
-:EIG00371:       0.8691718    0.8691718    0.8694601    0.8719934    0.8757894
-:EIG00376:       0.8757894    0.8769741    0.8769741    0.8777817    0.8778687
-:EIG00381:       0.8782129    0.8798738    0.8803905    0.8803905    0.8820122
-:EIG00386:       0.8824870    0.8824870    0.9019224    0.9019224    0.9028875
-:EIG00391:       0.9028875    0.9029576    0.9029576    0.9034605    0.9037013
-:EIG00396:       0.9048259    0.9051953    0.9051953    0.9067439    0.9078795
- 
-:EIG00401:       0.9087197    0.9087197    0.9109387    0.9109387    0.9113655
-:EIG00406:       0.9209687    0.9209687    0.9222600    0.9276058    0.9276058
-:EIG00411:       0.9280441    0.9293035    0.9293035    0.9511947    0.9574663
-:EIG00416:       0.9574663    0.9582746    0.9584279    0.9587077    0.9587077
-:EIG00421:       0.9604112    0.9604112    0.9631170    0.9698452    0.9698452
-:EIG00426:       0.9800579    0.9802125    0.9802125    0.9806091    0.9832526
-:EIG00431:       0.9832526    0.9937068    0.9953556    0.9963065    0.9963984
-:EIG00436:       0.9963984    0.9974427    0.9974427    0.9978360    0.9992666
-:EIG00441:       0.9992666    1.0016432    1.0016432    1.0041183    1.0115120
-:EIG00446:       1.0115120    1.0115699    1.0135068    1.0135068    1.0161761
- 
-:EIG00451:       1.0220481    1.0220481    1.0239702    1.0267427    1.0323610
-:EIG00456:       1.0323610    1.0328626    1.0328626    1.0348064    1.0351055
-:EIG00461:       1.0351055    1.0362551    1.0369889    1.0409269    1.0409269
-:EIG00466:       1.0464061    1.0464061    1.0496732    1.0579242    1.0611799
-:EIG00471:       1.0612310    1.0612310    1.0624384    1.0624384    1.0642921
-:EIG00476:       1.0642921    1.0643311    1.0712887    1.0712887    1.0804437
-:EIG00481:       1.0975939    1.1298424    1.1298922    1.1298922    1.1340371
-:EIG00486:       1.1340371    1.1493994    1.1527339    1.1527339    1.1558767
-:EIG00491:       1.1564138    1.1564138    1.1575286    1.1583978    1.1583978
-:EIG00496:       1.1595271    1.1595271    1.1662903    1.1755356    1.1822098
- 
-:EIG00501:       1.1838394    1.1838394    1.1845667    1.1847946    1.1847946
-:EIG00506:       1.1885933    1.1939212    1.1994753    1.1994753    1.2012134
-:EIG00511:       1.2039037    1.2039037    1.2083012    1.2083012    1.2093830
-:EIG00516:       1.2094626    1.2094626    1.2120750    1.2123443    1.2132781
-:EIG00521:       1.2132781    1.2147386    1.2148506    1.2148506    1.2151703
-:EIG00526:       1.2151703    1.2165731    1.2165731    1.2185358    1.2232599
-:EIG00531:       1.2232599    1.2237460    1.2240708    1.2271855    1.2273112
-:EIG00536:       1.2273112    1.2285754    1.2285754    1.2309830    1.2379351
-:EIG00541:       1.2379351    1.2391687    1.2401734    1.2404323    1.2405601
-:EIG00546:       1.2405601    1.2410361    1.2410361    1.2412275    1.2412275
- 
-:EIG00551:       1.2416565    1.2433126    1.2435592    1.2435592    1.2509824
-:EIG00556:       1.2509824    1.2544213    1.2586374    1.2713108    1.2713108
-:EIG00561:       1.2729150    1.2739679    1.2739679    1.2772834    1.2779426
-:EIG00566:       1.2779426    1.2797527    1.2807703    1.2807703    1.2819413
-:EIG00571:       1.2946057    1.2952418    1.2972328    1.2972328    1.2997058
-:EIG00576:       1.2997058    1.3016873    1.3016873    1.3034100    1.3155419
-:EIG00581:       1.3159929    1.3159929    1.3170613    1.3196741    1.3196741
-:EIG00586:       1.3226331    1.3226331    1.3242034    1.3242034    1.3248556
-:EIG00591:       1.3263270    1.3270337    1.3270337    1.3312754    1.3342644
-:EIG00596:       1.3361942    1.3361942    1.3473462    1.3481673    1.3482109
- 
-:EIG00601:       1.3482109    1.3488829    1.3488829    1.3495210    1.3495210
-:EIG00606:       1.3500830    1.3500830    1.3509315    1.3509315    1.3512145
-:EIG00611:       1.3584707    1.3584707    1.3588057    1.3605605    1.3623187
-:EIG00616:       1.3623187    1.3632014    1.3646562    1.3707363    1.3707363
-:EIG00621:       1.3709716    1.3720267    1.3720267    1.3729808    1.3729808
-:EIG00626:       1.3740496    1.3757849    1.3757849    1.3767562    1.3769057
-:EIG00631:       1.3781520    1.3781520    1.3791882    1.3818459    1.3818579
-:EIG00636:       1.3818579    1.3839431    1.3839431    1.3842269    1.3842269
-:EIG00641:       1.3846248    1.3848574    1.3848574    1.3849119    1.3902648
-:EIG00646:       1.3964916    1.3964916    1.3971864    1.4168181    1.4172475
- 
-:EIG00651:       1.4172475    1.4173808    1.4202008    1.4265694    1.4265694
-:EIG00656:       1.4274892    1.4274892    1.4321682    1.4321682    1.4327256
-:EIG00661:       1.4345930    1.4345930    1.4351291    1.4351291    1.4356886
-:EIG00666:       1.4369791    1.4372379    1.4422269    1.4445644    1.4445644
-:EIG00671:       1.4473931    1.4510059    1.4510059    1.4514841    1.4514841
-:EIG00676:       1.4531148    1.4531148    1.4535969    1.4619479    1.4619479
-:EIG00681:       1.4627529    1.4651518    1.4697000    1.4697000    1.4719626
-:EIG00686:       1.4734647    1.4734647    1.4737554    1.4737554    1.4740477
-:EIG00691:       1.4753967    1.4798767    1.4798767    1.4806059    1.4902792
-:EIG00696:       1.4906252    1.4906252    1.4926570    1.4926570    1.4963876
- 
-:EIG00701:       1.4963876    1.4964269    1.4984441    1.5022071    1.5022071
-:EIG00706:       1.5041711    1.5041711    1.5045924    1.5049389    1.5055792
-:EIG00711:       1.5055792    1.5066358    1.5066358    1.5067627    1.5070135
-:EIG00716:       1.5070135    1.5072224    1.5244540    1.5244540    1.5258245
-:EIG00721:       1.5258580    1.5258580    1.5262674    1.5277705    1.5277705
-:EIG00726:       1.5298342    1.5416314    1.5416314    1.5425787    1.5472383
-:EIG00731:       1.5549245    1.5550013    1.5550013    1.5564188    1.5564188
-:EIG00736:       1.5579212    1.5591575    1.5693615    1.5693615    1.5726117
-:EIG00741:       1.5726117    1.5749401    1.5749401    1.5762390    1.5770970
-:EIG00746:       1.5770970    1.5772524    1.5776069    1.5776069    1.5776469
- 
-:EIG00751:       1.5820081    1.5828092    1.5843917    1.5843917    1.5846335
-:EIG00756:       1.5861219    1.5861219    1.5887170    1.5964390    1.6006216
-:EIG00761:       1.6006216    1.6039611    1.6040632    1.6040632    1.6052496
-:EIG00766:       1.6052496    1.6052925    1.6067363    1.6090147    1.6090147
-:EIG00771:       1.6099393    1.6099393    1.6107234    1.6165255    1.6181566
-:EIG00776:       1.6181566    1.6294458    1.6349907    1.6349907    1.6388868
-:EIG00781:       1.6388868    1.6399162    1.6402595    1.6420209    1.6420209
-:EIG00786:       1.6483660    1.6484159    1.6484159    1.6491629    1.6505815
-:EIG00791:       1.6505815    1.6512325    1.6515509    1.6515509    1.6525322
-:EIG00796:       1.6531913    1.6531913    1.6538617    1.6538617    1.6549401
- 
-:EIG00801:       1.6590557    1.6599866    1.6599866    1.6613311    1.6613311
-:EIG00806:       1.6622118    1.6626149    1.6626149    1.6630125    1.6640398
-:EIG00811:       1.6640398    1.6646889    1.6647047    1.6647047    1.6679919
-:EIG00816:       1.6720506    1.6768624    1.6768624    1.6790738    1.6924665
-:EIG00821:       1.6964101    1.6974255    1.6974255    1.6977910    1.6977910
-:EIG00826:       1.6989896    1.6989896    1.7018784    1.7018784    1.7033546
-:EIG00831:       1.7042831    1.7242229    1.7254332    1.7254332    1.7258638
-:EIG00836:       1.7258638    1.7297702    1.7387704    1.7552146    1.7554420
-:EIG00841:       1.7554420    1.7562619    1.7562619    1.7580945    1.7580945
-:EIG00846:       1.7581833    1.7595476    1.7595476    1.7604648    1.7604648
- 
-:EIG00851:       1.7609056    1.7634495    1.7686102    1.7686102    1.7707056
-:EIG00856:       1.7716633    1.7716633    1.7745398    1.7759891    1.7759891
-:EIG00861:       1.7806858    1.7863350    1.7868269    1.7869790    1.7869790
-:EIG00866:       1.7870352    1.7870352    1.7879904    1.7888109    1.7888109
-:EIG00871:       1.7889513    1.7889952    1.7889952    1.7903497    1.7903497
-:EIG00876:       1.7942105    1.7942105    1.7953160    1.7953160    1.7966572
-:EIG00881:       1.7974269    1.8013932    1.8015456    1.8015456    1.8075704
-:EIG00886:       1.8119749    1.8289132    1.8289397    1.8289397    1.8296747
-:EIG00891:       1.8296747    1.8332747    1.8373382    1.8373382    1.8379102
-:EIG00896:       1.8393538    1.8393538    1.8448662    1.8448662    1.8455380
- 
-:EIG00901:       1.8491317    1.8527895    1.8527895    1.8585219    1.8623764
-:EIG00906:       1.8623764    1.8683935    1.8683935    1.8710742    1.8715653
-:EIG00911:       1.8717640    1.8717640    1.8727905    1.8727905    1.8814724
-:EIG00916:       1.8867037    1.8867037    1.8893758    1.8896164    1.8896164
-:EIG00921:       1.8934107    1.8959433    1.8959433    1.9015345    1.9015345
-:EIG00926:       1.9030943    1.9035028    1.9035028    1.9038385    1.9039995
-:EIG00931:       1.9039995    1.9052494    1.9065639    1.9106356    1.9106437
-:EIG00936:       1.9106437    1.9215740    1.9215740    1.9242624    1.9250728
-:EIG00941:       1.9251922    1.9251922    1.9257147    1.9257147    1.9281150
-:EIG00946:       1.9281150    1.9286198    1.9312300    1.9396128    1.9396128
- 
-:EIG00951:       1.9396391    1.9409676    1.9409676    1.9444697    1.9444697
-:EIG00956:       1.9459635    1.9471331    1.9471331    1.9472645    1.9488332
-:EIG00961:       1.9526277    1.9526277    1.9534288    1.9534288    1.9534679
-:EIG00966:       1.9558321    1.9559658    1.9559658    1.9571958    1.9576132
-:EIG00971:       1.9576132    1.9576666    1.9604648    1.9625103    1.9634414
-:EIG00976:       1.9634414    1.9651689    1.9658370    1.9658370    1.9676472
-:EIG00981:       1.9679892    1.9679892    1.9693718    1.9699365    1.9699365
-:EIG00986:       1.9704969    1.9711228    1.9711228    1.9741602    1.9741602
-:EIG00991:       1.9743290    1.9743290    1.9763535    1.9763535    1.9765579
-:EIG00996:       1.9811463    1.9818133    1.9888744    1.9888744    1.9921049
- 
-:EIG01001:       1.9963064    1.9963064    1.9979673    1.9979673    2.0090446
-:EIG01006:       2.0090446    2.0090530    2.0096762    2.0180022    2.0214613
-:EIG01011:       2.0214613    2.0222464    2.0223137    2.0230028    2.0233214
-:EIG01016:       2.0233214    2.0246213    2.0246213    2.0263159    2.0263159
-:EIG01021:       2.0349445    2.0450394    2.0450394    2.0463992    2.0475650
-:EIG01026:       2.0475751    2.0475751    2.0481262    2.0486831    2.0487334
-:EIG01031:       2.0487334    2.0507918    2.0507918    2.0514847    2.0530388
-:EIG01036:       2.0530388    2.0545322    2.0545322    2.0584592    2.0584592
-:EIG01041:       2.0590030    2.0611524    2.0615427    2.0615427    2.0623333
-:EIG01046:       2.0623333    2.0644745    2.0646354    2.0649313    2.0649313
- 
-:EIG01051:       2.0714546    2.0723378    2.0723378    2.0739500    2.0741601
-:EIG01056:       2.0741601    2.0920461    2.0933756    2.0933756    2.0970226
-:EIG01061:       2.0996258    2.0996258    2.1066794    2.1086395    2.1086395
-:EIG01066:       2.1093757    2.1103064    2.1103064    2.1104050    2.1111916
-:EIG01071:       2.1117652    2.1117652    2.1158778    2.1158778    2.1165885
-:EIG01076:       2.1170738    2.1170738    2.1174971    2.1174971    2.1179845
-:EIG01081:       2.1213402    2.1218145    2.1218145    2.1229159    2.1229159
-:EIG01086:       2.1229472    2.1275778    2.1401297    2.1401297    2.1503433
-:EIG01091:       2.1503433    2.1507871    2.1516899    2.1516899    2.1534854
-:EIG01096:       2.1535166    2.1538072    2.1566729    2.1566729    2.1592439
- 
-:EIG01101:       2.1592439    2.1596860    2.1620302    2.1620302    2.1626714
-:EIG01106:       2.1626714    2.1630288    2.1631250    2.1631250    2.1632941
-:EIG01111:       2.1635782    2.1649705    2.1649705    2.1653876    2.1653876
-:EIG01116:       2.1698475    2.1701456    2.1703731    2.1703731    2.1704826
-:EIG01121:       2.1721495    2.1721495    2.1756879    2.1763255    2.1763255
-:EIG01126:       2.1820340    2.1837395    2.1837395    2.1842792    2.1853230
-:EIG01131:       2.1859134    2.1862256    2.1862256    2.1864618    2.1864618
-:EIG01136:       2.1872656    2.1872656    2.1876373    2.1876373    2.1902845
-:EIG01141:       2.1910213    2.1927800    2.1927800    2.1981565    2.2000121
-:EIG01146:       2.2005168    2.2005168    2.2020964    2.2020964    2.2025493
- 
-:EIG01151:       2.2067345    2.2079620    2.2079620    2.2082447    2.2085610
-:EIG01156:       2.2085610    2.2088808    2.2088808    2.2099264    2.2099264
-:EIG01161:       2.2100635    2.2112404    2.2114997    2.2114997    2.2118601
-:EIG01166:       2.2126738    2.2137110    2.2137110    2.2151414    2.2165782
-:EIG01171:       2.2167593    2.2167593    2.2181959    2.2181959    2.2200929
-:EIG01176:       2.2202836    2.2202836    2.2208162    2.2208162    2.2212139
-:EIG01181:       2.2216409    2.2216409    2.2223554    2.2223554    2.2232696
-:EIG01186:       2.2247857    2.2253829    2.2253829    2.2287730    2.2308181
-:EIG01191:       2.2428769    2.2431688    2.2431688    2.2433838    2.2433838
-:EIG01196:       2.2445641    2.2446158    2.2446158    2.2484463    2.2484463
- 
-:EIG01201:       2.2493484    2.2528134    2.2528134    2.2539358    2.2556952
-:EIG01206:       2.2556952    2.2565091    2.2576084    2.2603322    2.2603322
-:EIG01211:       2.2717785    2.2717785    2.2720159    2.2740462    2.2740462
-:EIG01216:       2.2745431    2.2927387    2.3051927    2.3051927    2.3062616
-:EIG01221:       2.3103593    2.3103593    2.3369636    2.3409890    2.3409890
-:EIG01226:       2.3436549    2.3436549    2.3442235    2.3463328    2.3481931
-:EIG01231:       2.3489109    2.3489109    2.3507836    2.3509044    2.3509044
-:EIG01236:       2.3549014    2.3561923    2.3561923    2.3569646    2.3569646
-:EIG01241:       2.3605806    2.3788381    2.3788381    2.3790483    2.3810067
-:EIG01246:       2.3810067    2.3867358    2.3946775    2.3946775    2.3952013
- 
-:EIG01251:       2.3956411    2.3956411    2.3969003    2.3969003    2.3975735
-:EIG01256:       2.3984582    2.3986361    2.3992140    2.3992140    2.3994410
-:EIG01261:       2.3995104    2.3995104    2.4019846    2.4019846    2.4046254
-:EIG01266:       2.4046254    2.4095889    2.4096186    2.4096186    2.4125247
-:EIG01271:       2.4127549    2.4127549    2.4134052    2.4136222    2.4136222
-:EIG01276:       2.4143735    2.4160419    2.4160419    2.4162649    2.4174395
-:EIG01281:       2.4177365    2.4177365    2.4187079    2.4187079    2.4197841
-:EIG01286:       2.4197841    2.4202399    2.4207637    2.4207637    2.4212533
-:EIG01291:       2.4212533    2.4230024    2.4244191    2.4276653    2.4276653
-:EIG01296:       2.4314343    2.4360910    2.4398532    2.4405310    2.4405310
- 
-:EIG01301:       2.4405413    2.4423303    2.4423303    2.4425058    2.4425058
-:EIG01306:       2.4428283    2.4428283    2.4444745    2.4510480    2.4510480
-:EIG01311:       2.4518586    2.4519202    2.4519202    2.4541478    2.4556571
-:EIG01316:       2.4556571    2.4606722    2.4621017    2.4621017    2.4621113
-:EIG01321:       2.4670121    2.4679613    2.4679613    2.4690068    2.4690068
-:EIG01326:       2.4697658    2.4714308    2.4714308    2.4729123    2.4729661
-:EIG01331:       2.4729661    2.4754872    2.4754872    2.4780298    2.4805172
-:EIG01336:       2.4831372    2.4831372    2.4840811    2.4889653    2.4907375
-:EIG01341:       2.4907375    2.4912352    2.4912352    2.4972092
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454757   -0.398795  2.00000000
-:BAN00090:  90   -0.437371   -0.396746  2.00000000
-:BAN00091:  91   -0.433358   -0.390798  2.00000000
-:BAN00092:  92   -0.395577   -0.369530  2.00000000
-:BAN00093:  93   -0.383006   -0.307407  2.00000000
-:BAN00094:  94   -0.382505   -0.307407  2.00000000
-:BAN00095:  95   -0.375813   -0.307123  2.00000000
-:BAN00096:  96   -0.340051   -0.299750  2.00000000
-:BAN00097:  97   -0.305666   -0.268279  2.00000000
-:BAN00098:  98   -0.221598   -0.204437  1.90054189
-:BAN00099:  99   -0.204778   -0.193022  0.09945811
-:BAN00100: 100   -0.197196   -0.193022  0.00000000
-:BAN00101: 101   -0.156252   -0.099949  0.00000000
-:BAN00102: 102   -0.099285   -0.071502  0.00000000
-:BAN00103: 103   -0.098431   -0.058482  0.00000000
-:BAN00104: 104   -0.090622   -0.042916  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2047394990
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.815825
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1368 0.0207 0.0030 0.3773 0.4868 0.2727 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6546 -1.1785    1.1368 -0.6463    0.0207 -0.8168    0.0030 -0.8288
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18027    -5.25401     5.07374       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.968967
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2801    1.2886 -0.7361    0.0302 -0.7464    0.0043 -0.8343
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52739    -0.52661    -2.53451     4.06190       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970638
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4825 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2754    1.2906 -0.7283    0.0300 -0.7636    0.0041 -0.8565
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.43984    -0.12049    -2.64147     4.08131       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981019
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3001 0.0305 0.0042 0.4772 0.4792 0.3438 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2718    1.3001 -0.7236    0.0305 -0.7555    0.0042 -0.8500
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20888    -0.19319    -2.29675     4.50559       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982108
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0306 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0023 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2708    1.3015 -0.7215    0.0306 -0.7567    0.0042 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41956    -2.11238    -2.30719       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993903
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3629 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2662    1.3124 -0.7124    0.0309 -0.7647    0.0043 -0.8537
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75420    -1.46703    -2.28717       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987545
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2760    1.3058 -0.7275    0.0309 -0.7618    0.0043 -0.8509
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60933    -2.31305    -2.29627       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982321
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2656    1.3004 -0.7183    0.0309 -0.7429    0.0043 -0.8406
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71957    -2.28856    -2.43099       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984341
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2710    1.3036 -0.7210    0.0307 -0.7569    0.0042 -0.8524
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45176    -2.29206    -2.15971       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983890
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3424 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2705    1.3028 -0.7221    0.0308 -0.7538    0.0043 -0.8488
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62147    -2.30602    -2.31543       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982957
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3403 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3012 -0.7153    0.0308 -0.7415    0.0043 -0.8395
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70311    -2.31788    -2.38520       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986423
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2656    1.3058 -0.7146    0.0307 -0.7522    0.0042 -0.8476
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19076    -0.05236    -2.21426     4.40502       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988262
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3534 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3091 -0.7054    0.0307 -0.7477    0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE  13 =     4.177923      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.845461450
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.074705872      0.000000000      0.000000000    162.074705872
-
-:1S 001: 1S                 -19.800997838 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.137810653      2.273207278     21.015222290      0.000000000
-
-:1S 002: 1S                 -19.739312970 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.406751557    -35.165065004     -4.129922410      0.000000000
-
-:1S 003: 1S                 -19.734185092 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.560581731     -0.956509072     13.526805509      0.000000000
-
-:1S 004: 1S                 -19.721192767 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.171748016      0.000000000      0.000000000     -5.171748016
-
-:1S 005: 1S                 -19.719592672 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.494374918      0.000000000      0.000000000    -13.494374918
-
-:1S 006: 1S                 -19.704988290 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.327672582      0.000000000      0.000000000      1.327672582
-
-:1S 007: 1S                 -19.720216504 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.349549602      0.000000000      0.000000000      6.349549602
-
-:1S 008: 1S                 -19.714460472 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.523059775      0.000000000      0.000000000     -6.523059775
-
-:1S 009: 1S                 -19.717750476 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.343831580      0.000000000      0.000000000     -0.343831580
-
-:1S 010: 1S                 -19.717728029 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.478275691      0.000000000      0.000000000     -4.478275691
-
-:1S 011: 1S                 -19.711555125 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.234571681     -3.210746729     -4.134228600      0.000000000
-
-:1S 012: 1S                 -19.710408018 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700686308 Ry
-:CINT Core integral, Spin Up atom    1      1.99975931
-:CINT Core integral, Spin Up atom    2      1.99975451
-:CINT Core integral, Spin Up atom    3      1.99975443
-:CINT Core integral, Spin Up atom    4      1.99975406
-:CINT Core integral, Spin Up atom    5      1.99975404
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975384
-:CINT Core integral, Spin Up atom    8      1.99975403
-:CINT Core integral, Spin Up atom    9      1.99975396
-:CINT Core integral, Spin Up atom   10      1.99975396
-:CINT Core integral, Spin Up atom   11      1.99975400
-:CINT Core integral, Spin Up atom   12      1.99975388
-:CINT Core integral, Spin Up atom   13      1.99975380
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.754610        0.000000      122.810768      127.565378
-:RTO002:   2        4.608797        0.000000      122.764838      127.373635
-:RTO003:   3        4.608025        0.000000      122.763265      127.371290
-:RTO004:   4        4.606673        0.000000      122.758674      127.365347
-:RTO005:   5        4.604949        0.000000      122.758427      127.363376
-:RTO006:   6        4.605776        0.000000      122.751973      127.357750
-:RTO007:   7        4.610034        0.000000      122.755357      127.365390
-:RTO008:   8        4.610524        0.000000      122.758199      127.368723
-:RTO009:   9        4.604155        0.000000      122.757446      127.361602
-:RTO010:  10        4.607871        0.000000      122.757282      127.365152
-:RTO011:  11        4.610032        0.000000      122.757812      127.367844
-:RTO012:  12        4.601936        0.000000      122.756576      127.358511
-:RTO013:  13        4.590457        0.000000      122.756467      127.346924
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4307843
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8155825
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687230
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703929
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807743
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818619
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936561
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872978
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820730
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840949
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836433
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827110
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9861769
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9880159
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4295810
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8218090
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693923
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705778
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9809020
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813808
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928707
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873312
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820276
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834860
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836560
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826333
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854241
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870577
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0075450
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0009144
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0005806
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0004461
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007252
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0010398
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0003853
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0003812
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008298
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0003862
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0003856
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0009790
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012148
-
-:DIS  :  CHARGE DISTANCE       ( 0.0075450 for atom    1 spin 1)      0.0010974
-:BIG check (qbig,qrms,qtot)    0.252D-02   0.141D-02   0.110D-02
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          15        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70126 DISTAN  1.158E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33966 DISTAN  3.929E-02 % 
- Step History
- 1  2.0000E-01  4.8080E-01  3.4223E-01  1.0000E+00
- 2  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 3  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 4  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 5  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 6  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 7  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 8  1.3853E-01  1.7887E+00  5.7277E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    7
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.170873E+00   0.000000E+00   5.390158E-01   6.729719E+00   7.381915E+00   0.000000E+00
-   2   4.107076E-01   0.000000E+00   2.954628E-01   1.001364E+00   1.931113E+00   0.000000E+00
-   3   8.404225E-02   0.000000E+00   4.990619E-01   1.686798E-01   2.523350E-01   0.000000E+00
-   4   2.724280E-02   0.000000E+00   1.147406E-01   6.308560E-02   8.925822E-02   0.000000E+00
-   5   6.466327E-05   0.000000E+00   7.278753E-02   2.731207E-02   3.070196E-02   0.000000E+00
-   6   1.054548E-03   7.385146E-04   1.083033E-01   7.423212E-03   6.520062E-04   0.000000E+00
-   7   1.054548E-03  -7.385146E-04   2.499336E-02   1.951152E-03   2.875105E-03   0.000000E+00
-   8   1.811100E-03   0.000000E+00   4.248533E-02   4.649224E-04   8.000052E-03   0.000000E+00
- 
-:INFO : <Y>/<S>   0.251D+01  0.575D+01
-:INFO :   Ratio Explained   1.022E-04
-Expected diagonalization  2.9965E+00  2.5000E-04
-:INFO :  Singular value   7.418E+00 Weight   1.000E+00 Projections   1.368E-02  3.002E-02
-:INFO :  Singular value   1.923E+00 Weight   1.000E+00 Projections  -4.653E-02 -5.759E-03
-:INFO :  Singular value   2.528E-01 Weight   1.000E+00 Projections   3.904E-02  9.020E-03
-:INFO :  Singular value   9.042E-02 Weight   1.000E+00 Projections   1.434E-02 -8.990E-03
-:INFO :  Singular value   3.057E-02 Weight   9.999E-01 Projections  -2.542E-02 -2.592E-03
-:INFO :  Singular value   8.137E-03 Weight   9.991E-01 Projections  -7.778E-02 -6.182E-02
-:INFO :  Singular value   2.840E-03 Weight   9.923E-01 Projections   8.863E-02 -9.380E-02
-:INFO :  Singular value   6.417E-04 Weight   8.682E-01 Projections  -1.947E-03 -7.009E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    34.34  2.848E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    16.96  1.227E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.95
-:INFO :  Bounds         0.147D+00  0.200D+00  0.415D+01  0.147D+00
-:DIRM :  MEMORY 8/8 RESCALE  10.79 RED 0.572 PRED 0.057 NEXT 0.036 COND 3.37E-01
-:INFOA :   Angle     MSEC  to MSR1 Full      10.86
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.151E-03 |PRATT|= 5.873E-02 ANGLE=  40.1 DEGREES
-:DIRQ :  |MSR1|= 3.229E-03 |PRATT|= 5.281E-02 ANGLE=  43.5 DEGREES
-:DIR  :  |MSR1|= 4.512E-03 |PRATT|= 7.899E-02 ANGLE=  41.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.147  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4329536
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217101
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693123
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704725
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808135
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813213
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928436
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872398
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819506
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834478
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835699
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825888
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854048
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870122
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707171
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.255          0.000          0.000        -25.255 partial forces
-:FOR002:   2.ATOM         50.447        -50.259          4.351          0.000 partial forces
-:FOR003:   3.ATOM         10.684          0.048         10.684          0.000 partial forces
-:FOR004:   4.ATOM          6.317         -5.330         -3.390          0.000 partial forces
-:FOR005:   5.ATOM          4.082          0.000          0.000          4.082 partial forces
-:FOR006:   6.ATOM         34.345          0.000          0.000         34.345 partial forces
-:FOR007:   7.ATOM          2.646          0.000          0.000         -2.646 partial forces
-:FOR008:   8.ATOM          9.106          0.000          0.000         -9.106 partial forces
-:FOR009:   9.ATOM          4.759          0.000          0.000          4.759 partial forces
-:FOR010:  10.ATOM          0.685          0.000          0.000          0.685 partial forces
-:FOR011:  11.ATOM          1.813          0.000          0.000          1.813 partial forces
-:FOR012:  12.ATOM          3.231          1.752          2.715          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.627         21.871          0.000 partial forces
-:FCA002:   2.ATOM                       -50.259          4.351          0.000 partial forces
-:FCA003:   3.ATOM                         0.048         10.684          0.000 partial forces
-:FCA004:   4.ATOM                        -5.330         -3.390          0.000 partial forces
-:FCA005:   5.ATOM                         2.041          3.536          0.000 partial forces
-:FCA006:   6.ATOM                        17.172         29.743          0.000 partial forces
-:FCA007:   7.ATOM                        -2.646          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.553         -7.886          0.000 partial forces
-:FCA009:   9.ATOM                         4.759          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.343          0.594          0.000 partial forces
-:FCA011:  11.ATOM                         1.813          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.752          2.715          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.580946615    14.580946615     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.034094103   -24.666441676     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.055807379    10.711705653     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.154713792    -6.467616238     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.357016899     4.714033798     0.000000000 partial forces
-:FGL006:   6.ATOM                19.828849731    39.657699462     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.054946955    -1.527473477     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.257240102   -10.514480204     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.494726007     2.747363004     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.395709047     0.791418094     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.093876752     1.046938376     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.023248918     3.726357876     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE017: 17. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.76152   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12360     0.19389
-                               V22  TOT/SRF=     1.25595    -1.00289
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12481    0.00000    0.00000       -1.12481    0.00000    0.00000
-              0.00000   -3.63670    0.00000        0.00000   -3.63670    0.00000
-              0.00000    0.00000    4.76152        0.00000    0.00000    4.76152
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52754
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22215   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92444    -1.05268
-                               V22  TOT/SRF=     0.36883    -0.09785
-                               V22M TOT/SRF=    -0.54456    -0.04470
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74225   -0.54456    0.00000       -0.45337    0.00000    0.00000
-             -0.54456   -1.47990    0.00000        0.00000   -1.76878    0.00000
-              0.00000    0.00000    2.22215        0.00000    0.00000    2.22215
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5305  0.0000
-                                     -0.5305  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59195
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11715E+01
-:EFG003:                        EFG         =     2.31048   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00094    -1.00575
-                               V22  TOT/SRF=     0.54376    -0.00444
-                               V22M TOT/SRF=    -0.09188     0.02148
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61148   -0.09188    0.00000       -0.60377    0.00000    0.00000
-             -0.09188   -1.69900    0.00000        0.00000   -1.70671    0.00000
-              0.00000    0.00000    2.31048        0.00000    0.00000    2.31048
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47736
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70002   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33828    -0.99694
-                               V22  TOT/SRF=     0.03086    -0.01046
-                               V22M TOT/SRF=    -0.18123    -0.00026
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31915   -0.18123    0.00000       -1.16617    0.00000    0.00000
-             -0.18123   -1.38087    0.00000        0.00000   -1.53385    0.00000
-              0.00000    0.00000    2.70002        0.00000    0.00000    2.70002
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8441  0.0000
-                                     -0.8441  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13618
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63481   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21713     0.50199
-                               V22  TOT/SRF=     1.93210    -0.86204
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63481    0.00000    0.00000        2.63481    0.00000    0.00000
-              0.00000   -1.22939    0.00000        0.00000   -1.22939    0.00000
-              0.00000    0.00000   -1.40542        0.00000    0.00000   -1.40542
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06681
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11578E+01
-:EFG006:                        EFG         =     1.90485   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16115     0.53924
-                               V22  TOT/SRF=     1.23446    -0.95285
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90485    0.00000    0.00000        1.90485    0.00000    0.00000
-              0.00000   -0.56407    0.00000        0.00000   -0.56407    0.00000
-              0.00000    0.00000   -1.34078        0.00000    0.00000   -1.34078
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40776
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77924   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21835     0.48674
-                               V22  TOT/SRF=     2.07583    -0.88577
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77924    0.00000    0.00000        2.77924    0.00000    0.00000
-              0.00000   -1.37241    0.00000        0.00000   -1.37241    0.00000
-              0.00000    0.00000   -1.40683        0.00000    0.00000   -1.40683
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01239
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11590E+01
-:EFG008:                        EFG         =     2.91575   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30490     0.50418
-                               V22  TOT/SRF=     2.16237    -0.84688
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91575    0.00000    0.00000        2.91575    0.00000    0.00000
-              0.00000   -1.40899    0.00000        0.00000   -1.40899    0.00000
-              0.00000    0.00000   -1.50677        0.00000    0.00000   -1.50677
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03353
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66353   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09772     0.50145
-                               V22  TOT/SRF=     2.02977    -0.86347
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66353    0.00000    0.00000        2.66353    0.00000    0.00000
-              0.00000   -1.39600    0.00000        0.00000   -1.39600    0.00000
-              0.00000    0.00000   -1.26754        0.00000    0.00000   -1.26754
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04823
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81691   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22279     0.49596
-                               V22  TOT/SRF=     2.11093    -0.85690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81691    0.00000    0.00000        2.81691    0.00000    0.00000
-              0.00000   -1.40495    0.00000        0.00000   -1.40495    0.00000
-              0.00000    0.00000   -1.41196        0.00000    0.00000   -1.41196
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90226   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29099     0.48536
-                               V22  TOT/SRF=     2.15690    -0.85545
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90226    0.00000    0.00000        2.90226    0.00000    0.00000
-              0.00000   -1.41155    0.00000        0.00000   -1.41155    0.00000
-              0.00000    0.00000   -1.49071        0.00000    0.00000   -1.49071
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02728
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11576E+01
-:EFG012:                        EFG         =     2.61270   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26267    -1.00626
-                               V22  TOT/SRF=     0.02295     0.01019
-                               V22M TOT/SRF=    -0.04280     0.00482
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28340   -0.04280    0.00000       -1.25778    0.00000    0.00000
-             -0.04280   -1.32930    0.00000        0.00000   -1.35492    0.00000
-              0.00000    0.00000    2.61270        0.00000    0.00000    2.61270
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5985  0.0000
-                                     -0.5985  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03718
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38501   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06548    -1.02352
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19251    0.00000    0.00000       -1.19251    0.00000    0.00000
-              0.00000   -1.19251    0.00000        0.00000   -1.19251    0.00000
-              0.00000    0.00000    2.38501        0.00000    0.00000    2.38501
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.246969675      0.000000000      0.000000000   -188.246969675
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.696187404    -53.100305029    -16.805442484      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.198646920     35.176192415     14.892015098      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.877603169     -4.548574114    -17.289279007      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.160288336      0.000000000      0.000000000      9.160288336
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.787357593      0.000000000      0.000000000     47.787357593
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.167152507      0.000000000      0.000000000     -4.167152507
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.336203582      0.000000000      0.000000000    -15.336203582
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.350632854      0.000000000      0.000000000     11.350632854
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.016639765      0.000000000      0.000000000      1.016639765
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.381247489      0.000000000      0.000000000      6.381247489
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.599973722      5.163605213      6.877261753      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708059E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708059E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903664E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903664E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906565E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906565E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866533E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866533E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893620E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893620E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146018E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146018E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892548E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892548E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883834E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883834E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7911888E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7911888E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889410E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889410E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886991E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886991E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954735E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954735E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977041E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977041E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.22243336   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69364   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83334  -2.69364  -1.13970 v5,v5c,v5x  -0.00993   0.12968  -0.13961
-:VZERY:v0,v0c,v0x  -0.17558   0.00000  -0.17558 v5,v5c,v5x  -0.17558   0.00000  -0.17558
-:VZERX:v0,v0c,v0x  -0.27572  -0.08304  -0.19268 v5,v5c,v5x  -0.12115   0.04148  -0.16262
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7120
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2700
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4047
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642430   -1.6011180   -1.6011180   -1.5964637   -1.5964637
-:EIG00006:      -1.5954836   -1.5629891   -1.4624424   -1.4616148   -1.4616148
-:EIG00011:      -1.4551176   -1.4551176   -1.4313558   -1.3947364   -1.3947364
-:EIG00016:      -1.3931974   -1.3867722   -1.3867722   -1.3283752   -1.2343607
-:EIG00021:      -1.2327548   -1.2327548   -1.2291979   -1.2291979   -1.1865547
-:EIG00026:      -1.1572883   -1.1570660   -1.1570660   -1.1370519   -1.1370519
-:EIG00031:      -1.0990234   -1.0579689   -1.0569126   -1.0569126   -1.0364148
-:EIG00036:      -1.0364148   -0.9591242   -0.8804473   -0.8804473   -0.8803832
-:EIG00041:      -0.8738922   -0.8738922   -0.8673352   -0.8658050   -0.8631509
-:EIG00046:      -0.8631509   -0.8282793   -0.8282793   -0.7741586   -0.7624391
- 
-:EIG00051:      -0.7586575   -0.7568156   -0.7568156   -0.7293937   -0.7293937
-:EIG00056:      -0.7131777   -0.6843899   -0.6843899   -0.6805836   -0.6805836
-:EIG00061:      -0.6803934   -0.6697909   -0.6688041   -0.6688041   -0.6653362
-:EIG00066:      -0.6653362   -0.6652545   -0.6649992   -0.6625674   -0.6625674
-:EIG00071:      -0.6466910   -0.5839773   -0.5839773   -0.5426618   -0.5360532
-:EIG00076:      -0.5360532   -0.5323025   -0.5256417   -0.5244762   -0.5244762
-:EIG00081:      -0.5217298   -0.5217298   -0.5117097   -0.4978891   -0.4566553
-:EIG00086:      -0.4566553   -0.4562791   -0.4548535   -0.4548535   -0.4335045
-:EIG00091:      -0.4335045   -0.3956949   -0.3075441   -0.3075441   -0.3072135
-:EIG00096:      -0.3057868   -0.3057868   -0.2209953   -0.1932809   -0.1932809
- 
-:EIG00101:      -0.1000432   -0.0985545   -0.0985545   -0.0907526   -0.0907526
-:EIG00106:      -0.0374077    0.0420924    0.0420924    0.0468803    0.0489691
-:EIG00111:       0.0525395    0.0525395    0.1019057    0.1090063    0.1092106
-:EIG00116:       0.1410598    0.1411268    0.1411268    0.1441580    0.1441580
-:EIG00121:       0.1535149    0.1723029    0.1793273    0.1793273    0.1855972
-:EIG00126:       0.1855972    0.1884912    0.1974077    0.1983443    0.1983443
-:EIG00131:       0.2002085    0.2002085    0.2011052    0.2033406    0.2063044
-:EIG00136:       0.2063044    0.2069721    0.2069721    0.2086095    0.2132595
-:EIG00141:       0.2813511    0.2822474    0.2843803    0.2843803    0.2852674
-:EIG00146:       0.2852674    0.3065346    0.3076734    0.3076734    0.3099628
- 
-:EIG00151:       0.3099628    0.3129659    0.3251866    0.3308068    0.3314024
-:EIG00156:       0.3314024    0.3332523    0.3332523    0.3383211    0.3393578
-:EIG00161:       0.3393578    0.3402031    0.3431744    0.3466476    0.3466476
-:EIG00166:       0.3669915    0.3867252    0.3893444    0.3893444    0.3894538
-:EIG00171:       0.3896358    0.3896358    0.3925586    0.3994790    0.3994790
-:EIG00176:       0.4006363    0.4006363    0.4007808    0.4025561    0.4059596
-:EIG00181:       0.4059596    0.4065383    0.4100771    0.4100771    0.4248063
-:EIG00186:       0.4263459    0.4263459    0.4281534    0.4281534    0.4285571
-:EIG00191:       0.4339638    0.4339638    0.4344939    0.4344939    0.4347534
-:EIG00196:       0.4389920    0.4419281    0.4501683    0.4501683    0.4618932
- 
-:EIG00201:       0.4618932    0.4655299    0.4655299    0.4656431    0.4729047
-:EIG00206:       0.4729047    0.4735333    0.4737322    0.4737322    0.4747730
-:EIG00211:       0.4804136    0.4823037    0.4823037    0.4851866    0.4851866
-:EIG00216:       0.4874600    0.4875795    0.4875795    0.4880044    0.4880044
-:EIG00221:       0.4881205    0.4883809    0.4956730    0.4973352    0.4973352
-:EIG00226:       0.4987918    0.4987918    0.4988993    0.5004485    0.5004485
-:EIG00231:       0.5018049    0.5022446    0.5022446    0.5060219    0.5569963
-:EIG00236:       0.5688208    0.5710832    0.5713493    0.5713493    0.5719575
-:EIG00241:       0.5719575    0.5939675    0.5967820    0.5972004    0.5972004
-:EIG00246:       0.5986492    0.5986492    0.5996895    0.6014404    0.6014404
- 
-:EIG00251:       0.6052244    0.6052244    0.6057025    0.6067001    0.6070782
-:EIG00256:       0.6186285    0.6186285    0.6192171    0.6193617    0.6193784
-:EIG00261:       0.6193784    0.6241355    0.6265186    0.6265186    0.6307759
-:EIG00266:       0.6312227    0.6312227    0.6325718    0.6358571    0.6358571
-:EIG00271:       0.6459885    0.6474053    0.6474053    0.6505802    0.6505802
-:EIG00276:       0.6508078    0.6522503    0.6522503    0.6663279    0.6744992
-:EIG00281:       0.6744992    0.6749031    0.6749031    0.6751141    0.6760506
-:EIG00286:       0.6819016    0.6870756    0.6870756    0.6882233    0.6882233
-:EIG00291:       0.6890633    0.6896162    0.6896162    0.6921491    0.6935414
-:EIG00296:       0.6935414    0.6956900    0.7001142    0.7002355    0.7007940
- 
-:EIG00301:       0.7012483    0.7012483    0.7022609    0.7022609    0.7060372
-:EIG00306:       0.7121756    0.7133253    0.7133253    0.7144471    0.7145335
-:EIG00311:       0.7145335    0.7173924    0.7173924    0.7177268    0.7181760
-:EIG00316:       0.7181760    0.7186355    0.7186355    0.7245879    0.7667326
-:EIG00321:       0.7676063    0.7676063    0.7683452    0.7688905    0.7688905
-:EIG00326:       0.7748003    0.7749774    0.7768567    0.7768567    0.7780887
-:EIG00331:       0.7780887    0.7784746    0.7837980    0.7869006    0.7875764
-:EIG00336:       0.7875764    0.7877599    0.7877599    0.7885850    0.7885850
-:EIG00341:       0.7888013    0.7893582    0.7894772    0.7894772    0.7995400
-:EIG00346:       0.8075437    0.8082171    0.8082171    0.8086029    0.8086029
- 
-:EIG00351:       0.8087682    0.8095320    0.8095320    0.8103247    0.8112973
-:EIG00356:       0.8112973    0.8143859    0.8143859    0.8364857    0.8549017
-:EIG00361:       0.8588471    0.8588471    0.8624826    0.8624826    0.8630998
-:EIG00366:       0.8632854    0.8632854    0.8633929    0.8650622    0.8650622
-:EIG00371:       0.8691254    0.8691254    0.8694183    0.8719462    0.8757815
-:EIG00376:       0.8757815    0.8769249    0.8769249    0.8776528    0.8778373
-:EIG00381:       0.8781756    0.8799132    0.8804191    0.8804191    0.8819445
-:EIG00386:       0.8824932    0.8824932    0.9019522    0.9019522    0.9028515
-:EIG00391:       0.9028515    0.9029055    0.9029055    0.9032177    0.9037256
-:EIG00396:       0.9047884    0.9051743    0.9051743    0.9065199    0.9078834
- 
-:EIG00401:       0.9087896    0.9087896    0.9109229    0.9109229    0.9113535
-:EIG00406:       0.9209035    0.9209035    0.9221702    0.9275829    0.9275829
-:EIG00411:       0.9279955    0.9293153    0.9293153    0.9509994    0.9574018
-:EIG00416:       0.9574018    0.9582280    0.9584481    0.9586719    0.9586719
-:EIG00421:       0.9603790    0.9603790    0.9629963    0.9698154    0.9698154
-:EIG00426:       0.9799268    0.9802051    0.9802051    0.9806925    0.9831941
-:EIG00431:       0.9831941    0.9935975    0.9953008    0.9962653    0.9963966
-:EIG00436:       0.9963966    0.9974756    0.9974756    0.9976275    0.9993005
-:EIG00441:       0.9993005    1.0016869    1.0016869    1.0039530    1.0114408
-:EIG00446:       1.0114408    1.0115364    1.0134379    1.0134379    1.0160960
- 
-:EIG00451:       1.0220140    1.0220140    1.0239511    1.0264658    1.0323897
-:EIG00456:       1.0323897    1.0328474    1.0328474    1.0349164    1.0352160
-:EIG00461:       1.0352160    1.0358591    1.0371586    1.0410789    1.0410789
-:EIG00466:       1.0464195    1.0464195    1.0496226    1.0578297    1.0610638
-:EIG00471:       1.0611769    1.0611769    1.0623796    1.0623796    1.0642736
-:EIG00476:       1.0642736    1.0643074    1.0712847    1.0712847    1.0803187
-:EIG00481:       1.0975811    1.1298185    1.1298185    1.1298227    1.1339588
-:EIG00486:       1.1339588    1.1492556    1.1526409    1.1526409    1.1558017
-:EIG00491:       1.1563397    1.1563397    1.1575443    1.1584360    1.1584360
-:EIG00496:       1.1594412    1.1594412    1.1661782    1.1754413    1.1821347
- 
-:EIG00501:       1.1838678    1.1838678    1.1846364    1.1847394    1.1847394
-:EIG00506:       1.1884118    1.1937575    1.1994652    1.1994652    1.2012697
-:EIG00511:       1.2039310    1.2039310    1.2081658    1.2081658    1.2092920
-:EIG00516:       1.2093366    1.2093366    1.2119621    1.2122524    1.2132552
-:EIG00521:       1.2132552    1.2146847    1.2148118    1.2148118    1.2151038
-:EIG00526:       1.2151038    1.2165416    1.2165416    1.2183842    1.2231866
-:EIG00531:       1.2231866    1.2236857    1.2239511    1.2271781    1.2272929
-:EIG00536:       1.2272929    1.2284875    1.2284875    1.2309026    1.2378936
-:EIG00541:       1.2378936    1.2391049    1.2401340    1.2404423    1.2404845
-:EIG00546:       1.2404845    1.2409962    1.2409962    1.2411795    1.2411795
- 
-:EIG00551:       1.2415716    1.2433196    1.2435826    1.2435826    1.2509859
-:EIG00556:       1.2509859    1.2544156    1.2586203    1.2713069    1.2713069
-:EIG00561:       1.2728806    1.2739281    1.2739281    1.2772004    1.2779359
-:EIG00566:       1.2779359    1.2797022    1.2807568    1.2807568    1.2817755
-:EIG00571:       1.2946544    1.2947542    1.2974397    1.2974397    1.2997640
-:EIG00576:       1.2997640    1.3016237    1.3016237    1.3030931    1.3155354
-:EIG00581:       1.3159534    1.3159534    1.3170017    1.3196731    1.3196731
-:EIG00586:       1.3226046    1.3226046    1.3241956    1.3241956    1.3248183
-:EIG00591:       1.3262975    1.3270521    1.3270521    1.3312097    1.3341460
-:EIG00596:       1.3361744    1.3361744    1.3471702    1.3481665    1.3481956
- 
-:EIG00601:       1.3481956    1.3488708    1.3488708    1.3495305    1.3495305
-:EIG00606:       1.3500868    1.3500868    1.3510571    1.3510571    1.3512436
-:EIG00611:       1.3584408    1.3584408    1.3586302    1.3606650    1.3622470
-:EIG00616:       1.3622470    1.3631694    1.3645755    1.3706991    1.3706991
-:EIG00621:       1.3710015    1.3719737    1.3719737    1.3729680    1.3729680
-:EIG00626:       1.3740593    1.3757780    1.3757780    1.3763882    1.3767382
-:EIG00631:       1.3782586    1.3782586    1.3791898    1.3818423    1.3818800
-:EIG00636:       1.3818800    1.3838216    1.3838216    1.3843060    1.3843060
-:EIG00641:       1.3847480    1.3847808    1.3847808    1.3849586    1.3901181
-:EIG00646:       1.3963931    1.3963931    1.3970597    1.4167223    1.4171601
- 
-:EIG00651:       1.4171601    1.4173708    1.4201320    1.4264868    1.4264868
-:EIG00656:       1.4274522    1.4274522    1.4320873    1.4320873    1.4326877
-:EIG00661:       1.4345820    1.4345820    1.4350891    1.4350891    1.4356810
-:EIG00666:       1.4369458    1.4372777    1.4421661    1.4445213    1.4445213
-:EIG00671:       1.4471034    1.4509762    1.4509762    1.4515899    1.4515899
-:EIG00676:       1.4530267    1.4530267    1.4534587    1.4618633    1.4618633
-:EIG00681:       1.4627720    1.4650935    1.4695908    1.4695908    1.4718126
-:EIG00686:       1.4734578    1.4734578    1.4737855    1.4737855    1.4740290
-:EIG00691:       1.4754061    1.4799244    1.4799244    1.4805737    1.4902055
-:EIG00696:       1.4905907    1.4905907    1.4926406    1.4926406    1.4963382
- 
-:EIG00701:       1.4963382    1.4964082    1.4982129    1.5021550    1.5021550
-:EIG00706:       1.5040223    1.5040223    1.5046691    1.5048169    1.5055473
-:EIG00711:       1.5055473    1.5065802    1.5065802    1.5067565    1.5070255
-:EIG00716:       1.5070255    1.5072484    1.5243962    1.5243962    1.5257610
-:EIG00721:       1.5259939    1.5259939    1.5264956    1.5277374    1.5277374
-:EIG00726:       1.5296407    1.5415787    1.5415787    1.5425312    1.5470936
-:EIG00731:       1.5549464    1.5550711    1.5550711    1.5565181    1.5565181
-:EIG00736:       1.5575366    1.5591642    1.5692925    1.5692925    1.5725532
-:EIG00741:       1.5725532    1.5748740    1.5748740    1.5761963    1.5770123
-:EIG00746:       1.5770123    1.5771736    1.5775585    1.5775585    1.5775791
- 
-:EIG00751:       1.5819121    1.5825633    1.5844658    1.5844658    1.5846444
-:EIG00756:       1.5861178    1.5861178    1.5886239    1.5963185    1.6005967
-:EIG00761:       1.6005967    1.6039329    1.6039329    1.6039752    1.6052008
-:EIG00766:       1.6052202    1.6052202    1.6066542    1.6090673    1.6090673
-:EIG00771:       1.6098653    1.6098653    1.6106300    1.6165612    1.6181743
-:EIG00776:       1.6181743    1.6293265    1.6349022    1.6349022    1.6390308
-:EIG00781:       1.6390308    1.6397735    1.6402803    1.6420115    1.6420115
-:EIG00786:       1.6482754    1.6482972    1.6482972    1.6491236    1.6505023
-:EIG00791:       1.6505023    1.6511429    1.6515538    1.6515538    1.6526851
-:EIG00796:       1.6531815    1.6531815    1.6538275    1.6538275    1.6547366
- 
-:EIG00801:       1.6590427    1.6599904    1.6599904    1.6612909    1.6612909
-:EIG00806:       1.6621941    1.6625674    1.6625674    1.6630036    1.6639585
-:EIG00811:       1.6639585    1.6646715    1.6646715    1.6647095    1.6679308
-:EIG00816:       1.6718784    1.6767762    1.6767762    1.6790924    1.6924041
-:EIG00821:       1.6960904    1.6974882    1.6974882    1.6977139    1.6977139
-:EIG00826:       1.6990639    1.6990639    1.7017843    1.7017843    1.7032871
-:EIG00831:       1.7043408    1.7240611    1.7253788    1.7253788    1.7258500
-:EIG00836:       1.7258500    1.7296970    1.7385431    1.7552446    1.7554628
-:EIG00841:       1.7554628    1.7561716    1.7561716    1.7580086    1.7580086
-:EIG00846:       1.7581217    1.7595894    1.7595894    1.7604340    1.7604340
- 
-:EIG00851:       1.7608029    1.7635162    1.7685738    1.7685738    1.7706417
-:EIG00856:       1.7716048    1.7716048    1.7744153    1.7760203    1.7760203
-:EIG00861:       1.7807070    1.7863248    1.7867842    1.7869434    1.7869434
-:EIG00866:       1.7869585    1.7869585    1.7880080    1.7887513    1.7887760
-:EIG00871:       1.7887760    1.7889851    1.7889851    1.7903895    1.7903895
-:EIG00876:       1.7941920    1.7941920    1.7952762    1.7952762    1.7966844
-:EIG00881:       1.7973060    1.8012387    1.8015806    1.8015806    1.8074874
-:EIG00886:       1.8118815    1.8288134    1.8289160    1.8289160    1.8295976
-:EIG00891:       1.8295976    1.8332276    1.8372582    1.8372582    1.8378491
-:EIG00896:       1.8392826    1.8392826    1.8448274    1.8448274    1.8454955
- 
-:EIG00901:       1.8491035    1.8527469    1.8527469    1.8584401    1.8623133
-:EIG00906:       1.8623133    1.8683564    1.8683564    1.8710167    1.8715037
-:EIG00911:       1.8716949    1.8716949    1.8727391    1.8727391    1.8814701
-:EIG00916:       1.8866972    1.8866972    1.8893902    1.8895704    1.8895704
-:EIG00921:       1.8931863    1.8959077    1.8959077    1.9015516    1.9015516
-:EIG00926:       1.9030458    1.9032920    1.9032920    1.9037969    1.9040249
-:EIG00931:       1.9040249    1.9056581    1.9066199    1.9102027    1.9106817
-:EIG00936:       1.9106817    1.9215604    1.9215604    1.9241729    1.9249963
-:EIG00941:       1.9251316    1.9251316    1.9256507    1.9256507    1.9280876
-:EIG00946:       1.9280876    1.9285999    1.9312403    1.9395600    1.9395600
- 
-:EIG00951:       1.9396133    1.9409528    1.9409528    1.9444872    1.9444872
-:EIG00956:       1.9459293    1.9471546    1.9471546    1.9473179    1.9488430
-:EIG00961:       1.9526351    1.9526351    1.9533405    1.9533405    1.9533714
-:EIG00966:       1.9559208    1.9560207    1.9560207    1.9572184    1.9576641
-:EIG00971:       1.9576641    1.9576898    1.9602739    1.9623917    1.9634046
-:EIG00976:       1.9634046    1.9651896    1.9657453    1.9657453    1.9676523
-:EIG00981:       1.9679704    1.9679704    1.9695585    1.9699408    1.9699408
-:EIG00986:       1.9705797    1.9712340    1.9712340    1.9742352    1.9742352
-:EIG00991:       1.9743307    1.9743307    1.9763549    1.9763911    1.9763911
-:EIG00996:       1.9808695    1.9817302    1.9888186    1.9888186    1.9920500
- 
-:EIG01001:       1.9962124    1.9962124    1.9979231    1.9979231    2.0090302
-:EIG01006:       2.0090302    2.0090374    2.0095390    2.0179549    2.0215266
-:EIG01011:       2.0215266    2.0215733    2.0222207    2.0231981    2.0232364
-:EIG01016:       2.0232364    2.0246997    2.0246997    2.0263190    2.0263190
-:EIG01021:       2.0348820    2.0450906    2.0450906    2.0464678    2.0475794
-:EIG01026:       2.0476212    2.0476212    2.0481137    2.0486501    2.0487056
-:EIG01031:       2.0487056    2.0507467    2.0507467    2.0513630    2.0530085
-:EIG01036:       2.0530085    2.0545359    2.0545359    2.0585151    2.0585151
-:EIG01041:       2.0588440    2.0611460    2.0614221    2.0614221    2.0622527
-:EIG01046:       2.0622527    2.0645148    2.0647254    2.0648664    2.0648664
- 
-:EIG01051:       2.0713917    2.0723466    2.0723466    2.0737489    2.0741381
-:EIG01056:       2.0741381    2.0918941    2.0934131    2.0934131    2.0968953
-:EIG01061:       2.0996192    2.0996192    2.1066848    2.1085740    2.1085740
-:EIG01066:       2.1093158    2.1102267    2.1102267    2.1103163    2.1111645
-:EIG01071:       2.1117180    2.1117180    2.1158196    2.1158196    2.1164882
-:EIG01076:       2.1170974    2.1170974    2.1174316    2.1174316    2.1180031
-:EIG01081:       2.1211604    2.1218120    2.1218120    2.1229595    2.1230085
-:EIG01086:       2.1230085    2.1275230    2.1400512    2.1400512    2.1503301
-:EIG01091:       2.1503301    2.1508580    2.1517012    2.1517012    2.1534805
-:EIG01096:       2.1535081    2.1538749    2.1566526    2.1566526    2.1590906
- 
-:EIG01101:       2.1590906    2.1596367    2.1619808    2.1619808    2.1627081
-:EIG01106:       2.1627081    2.1629978    2.1631422    2.1631422    2.1632708
-:EIG01111:       2.1636302    2.1649704    2.1649704    2.1653497    2.1653497
-:EIG01116:       2.1696373    2.1701035    2.1703434    2.1703434    2.1704876
-:EIG01121:       2.1721563    2.1721563    2.1757286    2.1763057    2.1763057
-:EIG01126:       2.1820704    2.1837028    2.1837028    2.1842855    2.1853007
-:EIG01131:       2.1858549    2.1862701    2.1862701    2.1864025    2.1864025
-:EIG01136:       2.1871999    2.1871999    2.1875775    2.1875775    2.1904157
-:EIG01141:       2.1909964    2.1927936    2.1927936    2.1980607    2.1999771
-:EIG01146:       2.2004588    2.2004588    2.2019634    2.2019634    2.2024453
- 
-:EIG01151:       2.2067180    2.2079121    2.2079121    2.2083353    2.2085921
-:EIG01156:       2.2085921    2.2088687    2.2088687    2.2098944    2.2098944
-:EIG01161:       2.2100370    2.2111962    2.2115475    2.2115475    2.2120192
-:EIG01166:       2.2126303    2.2136758    2.2136758    2.2151579    2.2163475
-:EIG01171:       2.2167291    2.2167291    2.2181283    2.2181283    2.2199766
-:EIG01176:       2.2202998    2.2202998    2.2207718    2.2207718    2.2211384
-:EIG01181:       2.2215648    2.2215648    2.2223118    2.2223118    2.2232244
-:EIG01186:       2.2247134    2.2253058    2.2253058    2.2287371    2.2306031
-:EIG01191:       2.2429537    2.2432007    2.2432007    2.2432685    2.2432685
-:EIG01196:       2.2446350    2.2446727    2.2446727    2.2484462    2.2484462
- 
-:EIG01201:       2.2490284    2.2528809    2.2528809    2.2539593    2.2557005
-:EIG01206:       2.2557005    2.2565170    2.2576428    2.2602592    2.2602592
-:EIG01211:       2.2716994    2.2716994    2.2719823    2.2740147    2.2740147
-:EIG01216:       2.2744587    2.2925971    2.3051051    2.3051051    2.3061750
-:EIG01221:       2.3103693    2.3103693    2.3369038    2.3409619    2.3409619
-:EIG01226:       2.3436314    2.3436314    2.3442394    2.3463633    2.3482388
-:EIG01231:       2.3488723    2.3488723    2.3504463    2.3509091    2.3509091
-:EIG01236:       2.3549037    2.3562119    2.3562119    2.3569065    2.3569065
-:EIG01241:       2.3606125    2.3787869    2.3787869    2.3790012    2.3810050
-:EIG01246:       2.3810050    2.3865167    2.3946770    2.3946770    2.3950787
- 
-:EIG01251:       2.3956384    2.3956384    2.3969961    2.3969961    2.3970917
-:EIG01256:       2.3984219    2.3985748    2.3992605    2.3992605    2.3994360
-:EIG01261:       2.3995296    2.3995296    2.4020330    2.4020330    2.4045751
-:EIG01266:       2.4045751    2.4096253    2.4096253    2.4097396    2.4126521
-:EIG01271:       2.4127849    2.4127849    2.4133408    2.4135581    2.4135581
-:EIG01276:       2.4143368    2.4159493    2.4160699    2.4160699    2.4174410
-:EIG01281:       2.4178224    2.4178224    2.4186371    2.4186371    2.4197634
-:EIG01286:       2.4197634    2.4203205    2.4207058    2.4207058    2.4212621
-:EIG01291:       2.4212621    2.4231369    2.4244499    2.4275994    2.4275994
-:EIG01296:       2.4311436    2.4360490    2.4397843    2.4404433    2.4404433
- 
-:EIG01301:       2.4404434    2.4422760    2.4422760    2.4424785    2.4424785
-:EIG01306:       2.4428497    2.4428497    2.4443496    2.4510249    2.4510249
-:EIG01311:       2.4518518    2.4518757    2.4518757    2.4541945    2.4555740
-:EIG01316:       2.4555740    2.4606302    2.4620419    2.4620419    2.4621126
-:EIG01321:       2.4671014    2.4679397    2.4679397    2.4689790    2.4689790
-:EIG01326:       2.4697527    2.4713549    2.4713549    2.4727981    2.4729836
-:EIG01331:       2.4729836    2.4753708    2.4753708    2.4780734    2.4804754
-:EIG01336:       2.4830582    2.4830582    2.4839760    2.4889539    2.4906723
-:EIG01341:       2.4906723    2.4911947    2.4911947    2.4971534
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454853   -0.398904  2.00000000
-:BAN00090:  90   -0.437517   -0.396855  2.00000000
-:BAN00091:  91   -0.433505   -0.390914  2.00000000
-:BAN00092:  92   -0.395695   -0.369686  2.00000000
-:BAN00093:  93   -0.383124   -0.307544  2.00000000
-:BAN00094:  94   -0.382587   -0.307544  2.00000000
-:BAN00095:  95   -0.375924   -0.307214  2.00000000
-:BAN00096:  96   -0.340159   -0.299872  2.00000000
-:BAN00097:  97   -0.305787   -0.268374  2.00000000
-:BAN00098:  98   -0.221680   -0.204540  1.89919921
-:BAN00099:  99   -0.205038   -0.193281  0.10080079
-:BAN00100: 100   -0.197456   -0.193281  0.00000000
-:BAN00101: 101   -0.156364   -0.100043  0.00000000
-:BAN00102: 102   -0.099409   -0.071618  0.00000000
-:BAN00103: 103   -0.098554   -0.058595  0.00000000
-:BAN00104: 104   -0.090753   -0.043029  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2049953564
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816198
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4869 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1786    1.1372 -0.6464    0.0207 -0.8169    0.0030 -0.8289
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18554    -5.25056     5.06502       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969013
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2802    1.2886 -0.7362    0.0302 -0.7465    0.0043 -0.8344
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52675    -0.52671    -2.53536     4.06212       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970753
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2756    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44041    -0.12029    -2.64085     4.08128       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981114
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20807    -0.19397    -2.29671     4.50481       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982136
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41975    -2.11271    -2.30702       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993770
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6460 -1.2663    1.3123 -0.7125    0.0309 -0.7648    0.0043 -0.8538
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75712    -1.46832    -2.28879       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987651
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60828    -2.31265    -2.29563       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982321
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7183    0.0309 -0.7430    0.0043 -0.8407
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72041    -2.28912    -2.43131       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984342
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45174    -2.29211    -2.15963       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983979
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62068    -2.30552    -2.31516       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982913
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3011 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3011 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70432    -2.31828    -2.38604       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986310
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2656    1.3057 -0.7147    0.0307 -0.7523    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19113    -0.05255    -2.21596     4.40710       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988179
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180246      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.872906570
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.938183245      0.000000000      0.000000000    162.938183245
-
-:1S 001: 1S                 -19.801345094 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.279523998      2.373983871     21.146686316      0.000000000
-
-:1S 002: 1S                 -19.739572127 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.485099362    -35.240088315     -4.162745762      0.000000000
-
-:1S 003: 1S                 -19.734572301 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.693233537     -0.914772229     13.662643831      0.000000000
-
-:1S 004: 1S                 -19.721507396 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.160108464      0.000000000      0.000000000     -5.160108464
-
-:1S 005: 1S                 -19.719899682 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.524863577      0.000000000      0.000000000    -13.524863577
-
-:1S 006: 1S                 -19.705104966 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.386986008      0.000000000      0.000000000      1.386986008
-
-:1S 007: 1S                 -19.720603706 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.291141810      0.000000000      0.000000000      6.291141810
-
-:1S 008: 1S                 -19.714635546 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.558477123      0.000000000      0.000000000     -6.558477123
-
-:1S 009: 1S                 -19.718053353 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.338511417      0.000000000      0.000000000     -0.338511417
-
-:1S 010: 1S                 -19.718096580 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.508431620      0.000000000      0.000000000     -4.508431620
-
-:1S 011: 1S                 -19.711649558 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.277843183     -3.268105586     -4.144286976      0.000000000
-
-:1S 012: 1S                 -19.710503039 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700770716 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975384
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975400
-:CINT Core integral, Spin Up atom   12      1.99975388
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755392        0.000000      122.811032      127.566424
-:RTO002:   2        4.608892        0.000000      122.765093      127.373985
-:RTO003:   3        4.608247        0.000000      122.763571      127.371817
-:RTO004:   4        4.606828        0.000000      122.758952      127.365780
-:RTO005:   5        4.605026        0.000000      122.758685      127.363711
-:RTO006:   6        4.605671        0.000000      122.752213      127.357883
-:RTO007:   7        4.610192        0.000000      122.755638      127.365829
-:RTO008:   8        4.610597        0.000000      122.758469      127.369066
-:RTO009:   9        4.604161        0.000000      122.757684      127.361845
-:RTO010:  10        4.608006        0.000000      122.757559      127.365565
-:RTO011:  11        4.610030        0.000000      122.758051      127.368081
-:RTO012:  12        4.601845        0.000000      122.756800      127.358645
-:RTO013:  13        4.590449        0.000000      122.756712      127.347160
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4287741
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159568
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687662
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705070
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808674
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818885
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9935229
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9874047
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820769
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840960
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837315
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826659
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860641
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879333
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4329536
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217101
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693123
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704725
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808135
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813213
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928436
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872398
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819506
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834478
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835699
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825888
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854048
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870122
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069287
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006728
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0002452
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0001571
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007006
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0008361
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0002223
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001835
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007866
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0002196
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001538
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0007997
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011106
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069287 for atom    1 spin 1)      0.0008664
-:BIG check (qbig,qrms,qtot)    0.231D-02   0.127D-02   0.866D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          16        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70130 DISTAN  1.046E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33955 DISTAN  3.550E-02 % 
- Step History
- 1  2.0000E-01  1.4427E+00  4.3877E-01  1.0000E+00
- 2  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 3  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 4  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 5  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 6  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 7  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 8  1.4661E-01  5.7192E-01  3.6116E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    8
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   8.912773E-01   0.000000E+00   3.118694E-01   6.945137E+00   7.740907E+00   0.000000E+00
-   2   6.677885E-01   0.000000E+00   4.914642E-01   7.178918E-01   1.427201E+00   0.000000E+00
-   3   7.754317E-02   0.000000E+00   1.044557E-01   2.377328E-01   3.649198E-01   0.000000E+00
-   4   2.967844E-02   0.000000E+00   5.753088E-02   5.890696E-02   9.331810E-02   0.000000E+00
-   5   2.357499E-03   8.321710E-04   1.385062E-01   2.805189E-02   3.193545E-02   0.000000E+00
-   6   2.357499E-03  -8.321710E-04   5.236740E-03   8.527607E-03   7.071444E-04   0.000000E+00
-   7   6.586151E-04   0.000000E+00   8.686744E-02   3.246581E-03   4.714111E-03   0.000000E+00
-   8   9.247219E-05   0.000000E+00   4.758229E-01   5.051431E-04   8.050706E-03   0.000000E+00
- 
-:INFO : <Y>/<S>   0.265D+01  0.779D+01
-:INFO :   Ratio Explained   7.873E-05
-Expected diagonalization  1.7680E+00  7.1353E-04
-:INFO :  Singular value   7.802E+00 Weight   1.000E+00 Projections  -1.402E-03 -2.674E-02
-:INFO :  Singular value   1.422E+00 Weight   1.000E+00 Projections   3.077E-03  1.797E-04
-:INFO :  Singular value   3.644E-01 Weight   1.000E+00 Projections  -3.475E-03  6.715E-03
-:INFO :  Singular value   9.454E-02 Weight   9.999E-01 Projections   9.899E-04 -1.048E-03
-:INFO :  Singular value   3.160E-02 Weight   9.995E-01 Projections  -1.581E-02  1.510E-03
-:INFO :  Singular value   8.387E-03 Weight   9.928E-01 Projections   5.428E-02  2.036E-02
-:INFO :  Singular value   4.563E-03 Weight   9.761E-01 Projections  -5.568E-03  3.217E-02
-:INFO :  Singular value   6.974E-04 Weight   4.886E-01 Projections  -1.589E-03  3.228E-02
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    25.79  1.643E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy    14.22  6.499E-01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.98
-:INFO :  Bounds         0.158D+00  0.200D+00  0.454D+01  0.158D+00
-:DIRM :  MEMORY 8/8 RESCALE  10.64 RED 0.904 PRED 0.036 NEXT 0.033 COND 6.97E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       5.17
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.235E-03 |PRATT|= 5.231E-02 ANGLE=  30.8 DEGREES
-:DIRQ :  |MSR1|= 2.092E-03 |PRATT|= 4.771E-02 ANGLE=  31.6 DEGREES
-:DIR  :  |MSR1|= 3.061E-03 |PRATT|= 7.080E-02 ANGLE=  31.2 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 7.14E-04  GREED: 0.158  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335907
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216421
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692806
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704601
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807993
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813260
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928590
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872293
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819303
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834613
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835555
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825662
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854079
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870132
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707063
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.309          0.000          0.000        -25.309 partial forces
-:FOR002:   2.ATOM         50.912        -50.726          4.341          0.000 partial forces
-:FOR003:   3.ATOM         10.729         -0.064         10.729          0.000 partial forces
-:FOR004:   4.ATOM          6.557         -5.463         -3.627          0.000 partial forces
-:FOR005:   5.ATOM          4.000          0.000          0.000          4.000 partial forces
-:FOR006:   6.ATOM         34.262          0.000          0.000         34.262 partial forces
-:FOR007:   7.ATOM          2.780          0.000          0.000         -2.780 partial forces
-:FOR008:   8.ATOM          9.045          0.000          0.000         -9.045 partial forces
-:FOR009:   9.ATOM          4.792          0.000          0.000          4.792 partial forces
-:FOR010:  10.ATOM          0.678          0.000          0.000          0.678 partial forces
-:FOR011:  11.ATOM          1.873          0.000          0.000          1.873 partial forces
-:FOR012:  12.ATOM          3.326          1.895          2.733          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.654         21.918          0.000 partial forces
-:FCA002:   2.ATOM                       -50.726          4.341          0.000 partial forces
-:FCA003:   3.ATOM                        -0.064         10.729          0.000 partial forces
-:FCA004:   4.ATOM                        -5.463         -3.627          0.000 partial forces
-:FCA005:   5.ATOM                         2.000          3.464          0.000 partial forces
-:FCA006:   6.ATOM                        17.131         29.672          0.000 partial forces
-:FCA007:   7.ATOM                        -2.780          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.523         -7.833          0.000 partial forces
-:FCA009:   9.ATOM                         4.792          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.339          0.587          0.000 partial forces
-:FCA011:  11.ATOM                         1.873          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.895          2.733          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.612034658    14.612034658     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.573710351   -24.945611344     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.073780630    10.692379021     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.308528964    -6.780899658     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.309504926     4.619009852     0.000000000 partial forces
-:FGL006:   6.ATOM                19.781460143    39.562920286     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.210259753    -1.605129877     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.222168849   -10.444337698     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.533504803     2.766752401     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.391517584     0.783035169     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.162541492     1.081270746     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.188734440     3.827341997     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE018: 18. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11499E+01
-:EFG001:                        EFG         =     4.77392   *10**21  V / m**2
-                               V20  TOT/SRF=     4.13434     0.19498
-                               V22  TOT/SRF=     1.25217    -1.00334
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.13479    0.00000    0.00000       -1.13479    0.00000    0.00000
-              0.00000   -3.63913    0.00000        0.00000   -3.63913    0.00000
-              0.00000    0.00000    4.77392        0.00000    0.00000    4.77392
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52459
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22106   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92350    -1.05289
-                               V22  TOT/SRF=     0.36875    -0.09783
-                               V22M TOT/SRF=    -0.54570    -0.04482
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74178   -0.54570    0.00000       -0.45193    0.00000    0.00000
-             -0.54570   -1.47928    0.00000        0.00000   -1.76914    0.00000
-              0.00000    0.00000    2.22106        0.00000    0.00000    2.22106
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5312  0.0000
-                                     -0.5312  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        28.0
-
-:ETA002:                         ASYMM. ETA =     0.59305
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.30866   *10**21  V / m**2
-                               V20  TOT/SRF=     1.99936    -1.00595
-                               V22  TOT/SRF=     0.54477    -0.00432
-                               V22M TOT/SRF=    -0.09182     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.60956   -0.09182    0.00000       -0.60187    0.00000    0.00000
-             -0.09182   -1.69910    0.00000        0.00000   -1.70678    0.00000
-              0.00000    0.00000    2.30866        0.00000    0.00000    2.30866
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0837  0.0000
-                                     -0.0837  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47859
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.69977   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33807    -0.99701
-                               V22  TOT/SRF=     0.03084    -0.01048
-                               V22M TOT/SRF=    -0.18157    -0.00031
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31904   -0.18157    0.00000       -1.16572    0.00000    0.00000
-             -0.18157   -1.38073    0.00000        0.00000   -1.53406    0.00000
-              0.00000    0.00000    2.69977        0.00000    0.00000    2.69977
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8444  0.0000
-                                     -0.8444  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13643
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63361   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21669     0.50206
-                               V22  TOT/SRF=     1.93116    -0.86216
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63361    0.00000    0.00000        2.63361    0.00000    0.00000
-              0.00000   -1.22870    0.00000        0.00000   -1.22870    0.00000
-              0.00000    0.00000   -1.40491        0.00000    0.00000   -1.40491
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06691
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90196   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16049     0.53940
-                               V22  TOT/SRF=     1.23195    -0.95315
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90196    0.00000    0.00000        1.90196    0.00000    0.00000
-              0.00000   -0.56194    0.00000        0.00000   -0.56194    0.00000
-              0.00000    0.00000   -1.34001        0.00000    0.00000   -1.34001
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40909
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77927   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21847     0.48674
-                               V22  TOT/SRF=     2.07579    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77927    0.00000    0.00000        2.77927    0.00000    0.00000
-              0.00000   -1.37231    0.00000        0.00000   -1.37231    0.00000
-              0.00000    0.00000   -1.40696        0.00000    0.00000   -1.40696
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01247
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11590E+01
-:EFG008:                        EFG         =     2.91584   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30478     0.50420
-                               V22  TOT/SRF=     2.16253    -0.84689
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91584    0.00000    0.00000        2.91584    0.00000    0.00000
-              0.00000   -1.40922    0.00000        0.00000   -1.40922    0.00000
-              0.00000    0.00000   -1.50662        0.00000    0.00000   -1.50662
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03341
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11637E+01
-:EFG009:                        EFG         =     2.66216   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09699     0.50154
-                               V22  TOT/SRF=     2.02881    -0.86360
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66216    0.00000    0.00000        2.66216    0.00000    0.00000
-              0.00000   -1.39546    0.00000        0.00000   -1.39546    0.00000
-              0.00000    0.00000   -1.26670        0.00000    0.00000   -1.26670
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04837
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81707   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22288     0.49596
-                               V22  TOT/SRF=     2.11104    -0.85691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81707    0.00000    0.00000        2.81707    0.00000    0.00000
-              0.00000   -1.40501    0.00000        0.00000   -1.40501    0.00000
-              0.00000    0.00000   -1.41206        0.00000    0.00000   -1.41206
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00250
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90244   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29116     0.48536
-                               V22  TOT/SRF=     2.15699    -0.85546
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90244    0.00000    0.00000        2.90244    0.00000    0.00000
-              0.00000   -1.41154    0.00000        0.00000   -1.41154    0.00000
-              0.00000    0.00000   -1.49090        0.00000    0.00000   -1.49090
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02735
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11576E+01
-:EFG012:                        EFG         =     2.61168   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26178    -1.00639
-                               V22  TOT/SRF=     0.02304     0.01019
-                               V22M TOT/SRF=    -0.04289     0.00483
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28280   -0.04289    0.00000       -1.25716    0.00000    0.00000
-             -0.04289   -1.32888    0.00000        0.00000   -1.35452    0.00000
-              0.00000    0.00000    2.61168        0.00000    0.00000    2.61168
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5980  0.0000
-                                     -0.5980  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03728
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38399   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06460    -1.02366
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19199    0.00000    0.00000       -1.19199    0.00000    0.00000
-              0.00000   -1.19199    0.00000        0.00000   -1.19199    0.00000
-              0.00000    0.00000    2.38399        0.00000    0.00000    2.38399
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    189.285273681      0.000000000      0.000000000   -189.285273681
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.743187811    -53.077556737    -17.031616429      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.432911833     35.403497632     14.955970961      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.912663857     -4.497980764    -17.338733965      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.239046404      0.000000000      0.000000000      9.239046404
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     47.944679085      0.000000000      0.000000000     47.944679085
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.073978937      0.000000000      0.000000000     -4.073978937
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.255315421      0.000000000      0.000000000    -15.255315421
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.396366995      0.000000000      0.000000000     11.396366995
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.036852570      0.000000000      0.000000000      1.036852570
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.364982214      0.000000000      0.000000000      6.364982214
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.604535608      5.160306146      6.885439238      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8706818E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8706818E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7902716E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7902716E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906610E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906610E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866276E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866276E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893486E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893486E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8145955E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8145955E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892247E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892247E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883477E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883477E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7911758E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7911758E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889191E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889191E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886762E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7886762E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954558E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954558E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7976860E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7976860E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21024309   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69371   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83343  -2.69371  -1.13973 v5,v5c,v5x  -0.01004   0.12968  -0.13972
-:VZERY:v0,v0c,v0x  -0.17555   0.00000  -0.17555 v5,v5c,v5x  -0.17555   0.00000  -0.17555
-:VZERX:v0,v0c,v0x  -0.27573  -0.08303  -0.19271 v5,v5c,v5x  -0.12110   0.04147  -0.16257
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642594   -1.6011487   -1.6011487   -1.5964920   -1.5964920
-:EIG00006:      -1.5954687   -1.5630674   -1.4624743   -1.4616427   -1.4616427
-:EIG00011:      -1.4551511   -1.4551511   -1.4313633   -1.3947759   -1.3947759
-:EIG00016:      -1.3932176   -1.3868105   -1.3868105   -1.3284390   -1.2344145
-:EIG00021:      -1.2327680   -1.2327680   -1.2292377   -1.2292377   -1.1865883
-:EIG00026:      -1.1573165   -1.1570975   -1.1570975   -1.1370855   -1.1370855
-:EIG00031:      -1.0990550   -1.0579988   -1.0569448   -1.0569448   -1.0364639
-:EIG00036:      -1.0364639   -0.9591891   -0.8804839   -0.8804839   -0.8804288
-:EIG00041:      -0.8739281   -0.8739281   -0.8673406   -0.8658348   -0.8631807
-:EIG00046:      -0.8631807   -0.8283139   -0.8283139   -0.7742002   -0.7624472
- 
-:EIG00051:      -0.7586953   -0.7568602   -0.7568602   -0.7294174   -0.7294174
-:EIG00056:      -0.7132336   -0.6844067   -0.6844067   -0.6806040   -0.6806040
-:EIG00061:      -0.6803727   -0.6698661   -0.6688528   -0.6688528   -0.6653486
-:EIG00066:      -0.6653486   -0.6652675   -0.6650117   -0.6626007   -0.6626007
-:EIG00071:      -0.6467576   -0.5840065   -0.5840065   -0.5427033   -0.5360813
-:EIG00076:      -0.5360813   -0.5323262   -0.5256628   -0.5244894   -0.5244894
-:EIG00081:      -0.5217603   -0.5217603   -0.5119759   -0.4978899   -0.4566819
-:EIG00086:      -0.4566819   -0.4562842   -0.4548835   -0.4548835   -0.4335316
-:EIG00091:      -0.4335316   -0.3957397   -0.3075576   -0.3075576   -0.3072511
-:EIG00096:      -0.3058137   -0.3058137   -0.2210644   -0.1935678   -0.1935678
- 
-:EIG00101:      -0.1000774   -0.0985604   -0.0985604   -0.0907884   -0.0907884
-:EIG00106:      -0.0374334    0.0420747    0.0420747    0.0468712    0.0489749
-:EIG00111:       0.0524991    0.0524991    0.1019258    0.1090007    0.1092449
-:EIG00116:       0.1410850    0.1411393    0.1411393    0.1441511    0.1441511
-:EIG00121:       0.1534932    0.1722797    0.1793114    0.1793114    0.1855532
-:EIG00126:       0.1855532    0.1885650    0.1974648    0.1983794    0.1983794
-:EIG00131:       0.2002173    0.2002173    0.2011219    0.2034335    0.2063393
-:EIG00136:       0.2063393    0.2069672    0.2069672    0.2086628    0.2132679
-:EIG00141:       0.2814500    0.2823594    0.2844795    0.2844795    0.2852831
-:EIG00146:       0.2852831    0.3065796    0.3076894    0.3076894    0.3099631
- 
-:EIG00151:       0.3099631    0.3129711    0.3251445    0.3308090    0.3314038
-:EIG00156:       0.3314038    0.3332542    0.3332542    0.3383206    0.3393536
-:EIG00161:       0.3393536    0.3401965    0.3431775    0.3465982    0.3465982
-:EIG00166:       0.3669720    0.3867960    0.3893585    0.3893585    0.3894683
-:EIG00171:       0.3896700    0.3896700    0.3925832    0.3995201    0.3995201
-:EIG00176:       0.4006794    0.4006794    0.4008248    0.4025423    0.4059489
-:EIG00181:       0.4059489    0.4064974    0.4100621    0.4100621    0.4247982
-:EIG00186:       0.4263467    0.4263467    0.4281509    0.4281509    0.4285470
-:EIG00191:       0.4339590    0.4339590    0.4344992    0.4344992    0.4347873
-:EIG00196:       0.4389919    0.4419133    0.4500987    0.4500987    0.4618861
- 
-:EIG00201:       0.4618861    0.4654892    0.4654892    0.4656582    0.4730007
-:EIG00206:       0.4730007    0.4736167    0.4738135    0.4738135    0.4747978
-:EIG00211:       0.4805440    0.4823721    0.4823721    0.4852024    0.4852024
-:EIG00216:       0.4874736    0.4876067    0.4876067    0.4880283    0.4880283
-:EIG00221:       0.4881597    0.4883987    0.4956713    0.4973640    0.4973640
-:EIG00226:       0.4988289    0.4988289    0.4989714    0.5004801    0.5004801
-:EIG00231:       0.5018082    0.5022550    0.5022550    0.5060159    0.5570434
-:EIG00236:       0.5689099    0.5711238    0.5714230    0.5714230    0.5720451
-:EIG00241:       0.5720451    0.5939313    0.5967778    0.5972146    0.5972146
-:EIG00246:       0.5986681    0.5986681    0.5996870    0.6014390    0.6014390
- 
-:EIG00251:       0.6052094    0.6052094    0.6056612    0.6066921    0.6070700
-:EIG00256:       0.6186284    0.6186284    0.6192156    0.6193799    0.6193953
-:EIG00261:       0.6193953    0.6241592    0.6264597    0.6264597    0.6307816
-:EIG00266:       0.6312008    0.6312008    0.6325232    0.6358556    0.6358556
-:EIG00271:       0.6460127    0.6473696    0.6473696    0.6506492    0.6506492
-:EIG00276:       0.6508754    0.6522649    0.6522649    0.6663255    0.6745619
-:EIG00281:       0.6745619    0.6749741    0.6749741    0.6751772    0.6760600
-:EIG00286:       0.6818682    0.6870688    0.6870688    0.6882166    0.6882166
-:EIG00291:       0.6890542    0.6895851    0.6895851    0.6921264    0.6935292
-:EIG00296:       0.6935292    0.6956912    0.7000856    0.7002187    0.7007631
- 
-:EIG00301:       0.7012455    0.7012455    0.7022399    0.7022399    0.7060381
-:EIG00306:       0.7122408    0.7133298    0.7133298    0.7144566    0.7145158
-:EIG00311:       0.7145158    0.7174022    0.7174022    0.7177256    0.7181404
-:EIG00316:       0.7181404    0.7186409    0.7186409    0.7246011    0.7667474
-:EIG00321:       0.7676676    0.7676676    0.7683537    0.7689592    0.7689592
-:EIG00326:       0.7747924    0.7749832    0.7768668    0.7768668    0.7780970
-:EIG00331:       0.7780970    0.7784834    0.7839484    0.7869793    0.7875774
-:EIG00336:       0.7875774    0.7878401    0.7878401    0.7885811    0.7885811
-:EIG00341:       0.7888002    0.7893837    0.7894990    0.7894990    0.7995350
-:EIG00346:       0.8075930    0.8081407    0.8081407    0.8086248    0.8086248
- 
-:EIG00351:       0.8089066    0.8095793    0.8095793    0.8103791    0.8114151
-:EIG00356:       0.8114151    0.8144425    0.8144425    0.8364997    0.8549383
-:EIG00361:       0.8588235    0.8588235    0.8625192    0.8625192    0.8631361
-:EIG00366:       0.8633101    0.8633101    0.8633968    0.8650504    0.8650504
-:EIG00371:       0.8691169    0.8691169    0.8694119    0.8719423    0.8757704
-:EIG00376:       0.8757704    0.8768907    0.8768907    0.8776643    0.8778652
-:EIG00381:       0.8781655    0.8799568    0.8804654    0.8804654    0.8819484
-:EIG00386:       0.8825012    0.8825012    0.9019768    0.9019768    0.9028437
-:EIG00391:       0.9028437    0.9029409    0.9029409    0.9032529    0.9037655
-:EIG00396:       0.9047660    0.9052073    0.9052073    0.9066631    0.9079398
- 
-:EIG00401:       0.9088717    0.9088717    0.9109607    0.9109607    0.9113829
-:EIG00406:       0.9208645    0.9208645    0.9222161    0.9276081    0.9276081
-:EIG00411:       0.9280929    0.9293064    0.9293064    0.9510051    0.9574246
-:EIG00416:       0.9574246    0.9582493    0.9584556    0.9586830    0.9586830
-:EIG00421:       0.9603802    0.9603802    0.9629995    0.9698299    0.9698299
-:EIG00426:       0.9799449    0.9802402    0.9802402    0.9807724    0.9832251
-:EIG00431:       0.9832251    0.9935677    0.9953236    0.9962656    0.9964071
-:EIG00436:       0.9964071    0.9975014    0.9975014    0.9976552    0.9993516
-:EIG00441:       0.9993516    1.0017139    1.0017139    1.0039345    1.0114427
-:EIG00446:       1.0114427    1.0115433    1.0134357    1.0134357    1.0160914
- 
-:EIG00451:       1.0220149    1.0220149    1.0239431    1.0265154    1.0324535
-:EIG00456:       1.0324535    1.0329688    1.0329688    1.0350898    1.0352718
-:EIG00461:       1.0352718    1.0359857    1.0372647    1.0411503    1.0411503
-:EIG00466:       1.0464611    1.0464611    1.0496203    1.0578510    1.0610719
-:EIG00471:       1.0611973    1.0611973    1.0623812    1.0623812    1.0642720
-:EIG00476:       1.0642720    1.0643059    1.0712871    1.0712871    1.0802796
-:EIG00481:       1.0975785    1.1298331    1.1298331    1.1298504    1.1339691
-:EIG00486:       1.1339691    1.1492547    1.1526382    1.1526382    1.1557808
-:EIG00491:       1.1563572    1.1563572    1.1575255    1.1584739    1.1584739
-:EIG00496:       1.1594316    1.1594316    1.1662285    1.1754425    1.1821488
- 
-:EIG00501:       1.1839155    1.1839155    1.1846740    1.1847790    1.1847790
-:EIG00506:       1.1884254    1.1937141    1.1995061    1.1995061    1.2013354
-:EIG00511:       1.2039639    1.2039639    1.2081584    1.2081584    1.2093086
-:EIG00516:       1.2093245    1.2093245    1.2119549    1.2122898    1.2132837
-:EIG00521:       1.2132837    1.2146812    1.2148142    1.2148142    1.2150977
-:EIG00526:       1.2150977    1.2165381    1.2165381    1.2184221    1.2231579
-:EIG00531:       1.2231579    1.2236731    1.2238834    1.2271858    1.2273028
-:EIG00536:       1.2273028    1.2284968    1.2284968    1.2309365    1.2379061
-:EIG00541:       1.2379061    1.2391487    1.2401893    1.2404733    1.2404818
-:EIG00546:       1.2404818    1.2410163    1.2410163    1.2412004    1.2412004
- 
-:EIG00551:       1.2415768    1.2433498    1.2435967    1.2435967    1.2509771
-:EIG00556:       1.2509771    1.2544239    1.2586835    1.2713300    1.2713300
-:EIG00561:       1.2728864    1.2739518    1.2739518    1.2772586    1.2779397
-:EIG00566:       1.2779397    1.2797685    1.2807988    1.2807988    1.2817857
-:EIG00571:       1.2947961    1.2948408    1.2976053    1.2976053    1.2998120
-:EIG00576:       1.2998120    1.3016127    1.3016127    1.3031415    1.3155389
-:EIG00581:       1.3159626    1.3159626    1.3170102    1.3196833    1.3196833
-:EIG00586:       1.3226035    1.3226035    1.3242309    1.3242309    1.3248558
-:EIG00591:       1.3262873    1.3270791    1.3270791    1.3311963    1.3341290
-:EIG00596:       1.3361790    1.3361790    1.3472666    1.3481743    1.3482005
- 
-:EIG00601:       1.3482005    1.3488701    1.3488701    1.3495688    1.3495688
-:EIG00606:       1.3501101    1.3501101    1.3510674    1.3510674    1.3512909
-:EIG00611:       1.3584517    1.3584517    1.3586484    1.3606716    1.3622477
-:EIG00616:       1.3622477    1.3631681    1.3645739    1.3707451    1.3707451
-:EIG00621:       1.3710547    1.3719956    1.3719956    1.3730507    1.3730507
-:EIG00626:       1.3741276    1.3758562    1.3758562    1.3763774    1.3767073
-:EIG00631:       1.3782797    1.3782797    1.3792360    1.3818503    1.3818937
-:EIG00636:       1.3818937    1.3838799    1.3838799    1.3844058    1.3844058
-:EIG00641:       1.3847739    1.3847739    1.3847830    1.3849599    1.3901825
-:EIG00646:       1.3963798    1.3963798    1.3970226    1.4167257    1.4171659
- 
-:EIG00651:       1.4171659    1.4173614    1.4200927    1.4264770    1.4264770
-:EIG00656:       1.4274426    1.4274426    1.4320750    1.4320750    1.4326966
-:EIG00661:       1.4346054    1.4346054    1.4351260    1.4351260    1.4357112
-:EIG00666:       1.4369451    1.4373260    1.4421749    1.4445021    1.4445021
-:EIG00671:       1.4471340    1.4509894    1.4509894    1.4516644    1.4516644
-:EIG00676:       1.4530690    1.4530690    1.4533716    1.4618607    1.4618607
-:EIG00681:       1.4628438    1.4650838    1.4696234    1.4696234    1.4718185
-:EIG00686:       1.4734724    1.4734724    1.4738159    1.4738159    1.4740545
-:EIG00691:       1.4754204    1.4799507    1.4799507    1.4806449    1.4902386
-:EIG00696:       1.4905928    1.4905928    1.4926771    1.4926771    1.4963233
- 
-:EIG00701:       1.4963233    1.4963908    1.4982687    1.5021559    1.5021559
-:EIG00706:       1.5040632    1.5040632    1.5047011    1.5048651    1.5055930
-:EIG00711:       1.5055930    1.5065923    1.5065923    1.5067523    1.5070638
-:EIG00716:       1.5070638    1.5072415    1.5244370    1.5244370    1.5257715
-:EIG00721:       1.5260677    1.5260677    1.5265215    1.5277392    1.5277392
-:EIG00726:       1.5296837    1.5415831    1.5415831    1.5425675    1.5471105
-:EIG00731:       1.5550493    1.5551013    1.5551013    1.5566116    1.5566116
-:EIG00736:       1.5575538    1.5592039    1.5692872    1.5692872    1.5725346
-:EIG00741:       1.5725346    1.5748849    1.5748849    1.5761878    1.5770071
-:EIG00746:       1.5770071    1.5771741    1.5775570    1.5775570    1.5775836
- 
-:EIG00751:       1.5819052    1.5826089    1.5845444    1.5845444    1.5846755
-:EIG00756:       1.5861424    1.5861424    1.5886051    1.5963847    1.6006080
-:EIG00761:       1.6006080    1.6039294    1.6039294    1.6040161    1.6051843
-:EIG00766:       1.6052351    1.6052351    1.6066427    1.6091040    1.6091040
-:EIG00771:       1.6098485    1.6098485    1.6106311    1.6165867    1.6182059
-:EIG00776:       1.6182059    1.6293121    1.6348845    1.6348845    1.6391378
-:EIG00781:       1.6391378    1.6398378    1.6402799    1.6420965    1.6420965
-:EIG00786:       1.6483016    1.6483170    1.6483170    1.6491191    1.6505053
-:EIG00791:       1.6505053    1.6511618    1.6515717    1.6515717    1.6527639
-:EIG00796:       1.6532363    1.6532363    1.6538372    1.6538372    1.6547649
- 
-:EIG00801:       1.6590942    1.6600163    1.6600163    1.6613390    1.6613390
-:EIG00806:       1.6622459    1.6625694    1.6625694    1.6630265    1.6639654
-:EIG00811:       1.6639654    1.6646845    1.6646845    1.6647276    1.6679362
-:EIG00816:       1.6718796    1.6767632    1.6767632    1.6791114    1.6923804
-:EIG00821:       1.6961590    1.6976081    1.6976081    1.6976924    1.6976924
-:EIG00826:       1.6991358    1.6991358    1.7017695    1.7017695    1.7032789
-:EIG00831:       1.7044491    1.7240666    1.7254117    1.7254117    1.7258720
-:EIG00836:       1.7258720    1.7296528    1.7385507    1.7553251    1.7554956
-:EIG00841:       1.7554956    1.7562090    1.7562090    1.7579814    1.7579814
-:EIG00846:       1.7581449    1.7596019    1.7596019    1.7604536    1.7604536
- 
-:EIG00851:       1.7608447    1.7635403    1.7685839    1.7685839    1.7706321
-:EIG00856:       1.7716103    1.7716103    1.7744199    1.7760545    1.7760545
-:EIG00861:       1.7807694    1.7863578    1.7868117    1.7869752    1.7869752
-:EIG00866:       1.7869848    1.7869848    1.7880561    1.7887906    1.7888044
-:EIG00871:       1.7888044    1.7889845    1.7889845    1.7904164    1.7904164
-:EIG00876:       1.7942130    1.7942130    1.7952797    1.7952797    1.7967136
-:EIG00881:       1.7972867    1.8011483    1.8015983    1.8015983    1.8074730
-:EIG00886:       1.8118783    1.8288249    1.8289401    1.8289401    1.8296206
-:EIG00891:       1.8296206    1.8332400    1.8372530    1.8372530    1.8378513
-:EIG00896:       1.8392830    1.8392830    1.8448362    1.8448362    1.8455045
- 
-:EIG00901:       1.8490842    1.8527281    1.8527281    1.8584942    1.8623149
-:EIG00906:       1.8623149    1.8683740    1.8683740    1.8710392    1.8715164
-:EIG00911:       1.8717086    1.8717086    1.8727407    1.8727407    1.8814658
-:EIG00916:       1.8866891    1.8866891    1.8893979    1.8895556    1.8895556
-:EIG00921:       1.8932664    1.8959431    1.8959431    1.9015775    1.9015775
-:EIG00926:       1.9030547    1.9033943    1.9033943    1.9037736    1.9040412
-:EIG00931:       1.9040412    1.9057342    1.9066284    1.9102362    1.9107847
-:EIG00936:       1.9107847    1.9215752    1.9215752    1.9241718    1.9250142
-:EIG00941:       1.9251340    1.9251340    1.9256528    1.9256528    1.9280734
-:EIG00946:       1.9280734    1.9286246    1.9312401    1.9395666    1.9395666
- 
-:EIG00951:       1.9396221    1.9409498    1.9409498    1.9444945    1.9444945
-:EIG00956:       1.9459394    1.9471555    1.9471555    1.9473216    1.9488666
-:EIG00961:       1.9526829    1.9526829    1.9533982    1.9534149    1.9534149
-:EIG00966:       1.9559676    1.9560679    1.9560679    1.9572585    1.9577011
-:EIG00971:       1.9577011    1.9577204    1.9603351    1.9624217    1.9634623
-:EIG00976:       1.9634623    1.9652669    1.9657824    1.9657824    1.9677043
-:EIG00981:       1.9680297    1.9680297    1.9696415    1.9699757    1.9699757
-:EIG00986:       1.9706105    1.9713069    1.9713069    1.9742545    1.9742545
-:EIG00991:       1.9744055    1.9744055    1.9763692    1.9764630    1.9764630
-:EIG00996:       1.9808834    1.9817545    1.9888215    1.9888215    1.9920436
- 
-:EIG01001:       1.9962106    1.9962106    1.9979392    1.9979392    2.0090272
-:EIG01006:       2.0090272    2.0090846    2.0094912    2.0180317    2.0215826
-:EIG01011:       2.0216320    2.0216320    2.0222757    2.0232579    2.0232579
-:EIG01016:       2.0233493    2.0247249    2.0247249    2.0263586    2.0263586
-:EIG01021:       2.0349289    2.0451024    2.0451024    2.0464780    2.0475832
-:EIG01026:       2.0476186    2.0476186    2.0481121    2.0486484    2.0487029
-:EIG01031:       2.0487029    2.0507534    2.0507534    2.0513800    2.0530015
-:EIG01036:       2.0530015    2.0545557    2.0545557    2.0585561    2.0585561
-:EIG01041:       2.0588284    2.0612089    2.0614228    2.0614228    2.0623331
-:EIG01046:       2.0623331    2.0645636    2.0647756    2.0649185    2.0649185
- 
-:EIG01051:       2.0714202    2.0723822    2.0723822    2.0737468    2.0741501
-:EIG01056:       2.0741501    2.0919093    2.0934696    2.0934696    2.0969145
-:EIG01061:       2.0996219    2.0996219    2.1067107    2.1085804    2.1085804
-:EIG01066:       2.1093353    2.1102449    2.1102449    2.1103250    2.1111727
-:EIG01071:       2.1117171    2.1117171    2.1158273    2.1158273    2.1165070
-:EIG01076:       2.1171159    2.1171159    2.1174436    2.1174436    2.1180313
-:EIG01081:       2.1211832    2.1218351    2.1218351    2.1230284    2.1230284
-:EIG01086:       2.1230379    2.1275674    2.1400381    2.1400381    2.1503593
-:EIG01091:       2.1503593    2.1509095    2.1517442    2.1517442    2.1535058
-:EIG01096:       2.1535445    2.1538941    2.1566970    2.1566970    2.1590853
- 
-:EIG01101:       2.1590853    2.1596967    2.1620255    2.1620255    2.1627463
-:EIG01106:       2.1627463    2.1629825    2.1631829    2.1631829    2.1633141
-:EIG01111:       2.1636516    2.1649828    2.1649828    2.1653973    2.1653973
-:EIG01116:       2.1696946    2.1701134    2.1703584    2.1703584    2.1704889
-:EIG01121:       2.1721601    2.1721601    2.1757493    2.1763077    2.1763077
-:EIG01126:       2.1820850    2.1837859    2.1837859    2.1843895    2.1853642
-:EIG01131:       2.1858949    2.1863254    2.1863254    2.1863937    2.1863937
-:EIG01136:       2.1872088    2.1872088    2.1876210    2.1876210    2.1904690
-:EIG01141:       2.1910102    2.1928442    2.1928442    2.1980366    2.2000119
-:EIG01146:       2.2004689    2.2004689    2.2019273    2.2019273    2.2024387
- 
-:EIG01151:       2.2067380    2.2079195    2.2079195    2.2083895    2.2086553
-:EIG01156:       2.2086553    2.2088738    2.2088738    2.2099069    2.2099069
-:EIG01161:       2.2100596    2.2111883    2.2115804    2.2115804    2.2120508
-:EIG01166:       2.2126257    2.2136951    2.2136951    2.2151412    2.2163891
-:EIG01171:       2.2167478    2.2167478    2.2181726    2.2181726    2.2199930
-:EIG01176:       2.2203316    2.2203316    2.2207695    2.2207695    2.2211434
-:EIG01181:       2.2215717    2.2215717    2.2223320    2.2223320    2.2232460
-:EIG01186:       2.2247196    2.2253144    2.2253144    2.2287300    2.2305789
-:EIG01191:       2.2429688    2.2432141    2.2432141    2.2432784    2.2432784
-:EIG01196:       2.2446329    2.2446818    2.2446818    2.2485712    2.2485712
- 
-:EIG01201:       2.2490928    2.2529163    2.2529163    2.2540604    2.2557598
-:EIG01206:       2.2557598    2.2565932    2.2576954    2.2602871    2.2602871
-:EIG01211:       2.2717221    2.2717221    2.2719985    2.2740193    2.2740193
-:EIG01216:       2.2745325    2.2926890    2.3050981    2.3050981    2.3062533
-:EIG01221:       2.3104204    2.3104204    2.3369222    2.3409713    2.3409713
-:EIG01226:       2.3436302    2.3436302    2.3442426    2.3464193    2.3483230
-:EIG01231:       2.3489039    2.3489039    2.3504617    2.3509767    2.3509767
-:EIG01236:       2.3549298    2.3562350    2.3562350    2.3568906    2.3568906
-:EIG01241:       2.3606804    2.3788246    2.3788246    2.3790425    2.3810125
-:EIG01246:       2.3810125    2.3865067    2.3946691    2.3946691    2.3949977
- 
-:EIG01251:       2.3956633    2.3956633    2.3970450    2.3970450    2.3971604
-:EIG01256:       2.3984524    2.3986080    2.3992937    2.3992937    2.3995277
-:EIG01261:       2.3996001    2.3996001    2.4020876    2.4020876    2.4045850
-:EIG01266:       2.4045850    2.4096699    2.4096699    2.4098130    2.4126769
-:EIG01271:       2.4128184    2.4128184    2.4133652    2.4135709    2.4135709
-:EIG01276:       2.4143552    2.4159386    2.4160829    2.4160829    2.4174938
-:EIG01281:       2.4178618    2.4178618    2.4186481    2.4186481    2.4197677
-:EIG01286:       2.4197677    2.4203506    2.4207324    2.4207324    2.4213257
-:EIG01291:       2.4213257    2.4231981    2.4244445    2.4276194    2.4276194
-:EIG01296:       2.4311624    2.4360513    2.4398069    2.4404278    2.4404278
- 
-:EIG01301:       2.4405244    2.4422994    2.4422994    2.4424821    2.4424821
-:EIG01306:       2.4429489    2.4429489    2.4444781    2.4510208    2.4510208
-:EIG01311:       2.4519031    2.4519450    2.4519450    2.4542360    2.4556160
-:EIG01316:       2.4556160    2.4606492    2.4620439    2.4620439    2.4621404
-:EIG01321:       2.4671495    2.4679499    2.4679499    2.4689937    2.4689937
-:EIG01326:       2.4697581    2.4713611    2.4713611    2.4727891    2.4730090
-:EIG01331:       2.4730090    2.4753461    2.4753461    2.4780963    2.4804668
-:EIG01336:       2.4830568    2.4830568    2.4839668    2.4889519    2.4906713
-:EIG01341:       2.4906713    2.4911783    2.4911783    2.4971546
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454884   -0.398928  2.00000000
-:BAN00090:  90   -0.437543   -0.396880  2.00000000
-:BAN00091:  91   -0.433532   -0.390941  2.00000000
-:BAN00092:  92   -0.395740   -0.369694  2.00000000
-:BAN00093:  93   -0.383133   -0.307558  2.00000000
-:BAN00094:  94   -0.382624   -0.307558  2.00000000
-:BAN00095:  95   -0.375945   -0.307251  2.00000000
-:BAN00096:  96   -0.340181   -0.299901  2.00000000
-:BAN00097:  97   -0.305814   -0.268454  2.00000000
-:BAN00098:  98   -0.221749   -0.204819  1.89900212
-:BAN00099:  99   -0.205332   -0.193568  0.10099788
-:BAN00100: 100   -0.197746   -0.193568  0.00000000
-:BAN00101: 101   -0.156405   -0.100077  0.00000000
-:BAN00102: 102   -0.099430   -0.071642  0.00000000
-:BAN00103: 103   -0.098560   -0.058618  0.00000000
-:BAN00104: 104   -0.090788   -0.043033  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2052887973
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828206
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1748    1.1462 -0.6431    0.0208 -0.8145    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45222    -5.10178     4.64956       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970097
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53555    -0.50819    -2.55085     4.08639       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970574
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4827 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48394    -0.12203    -2.64815     4.13211       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981054
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21155    -0.19208    -2.30292     4.51447       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980927
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3002 -0.7222    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46487    -2.13428    -2.33056       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992138
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3605 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83944    -1.52015    -2.31930       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987363
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61780    -2.31742    -2.30037       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982036
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6465 -1.2657    1.3002 -0.7184    0.0308 -0.7438    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72908    -2.29384    -2.43521       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982965
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49733    -2.31463    -2.18272       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983685
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62943    -2.30990    -2.31954       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982659
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3009 -0.7154    0.0307 -0.7424    0.0043 -0.8403
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71178    -2.32206    -2.38973       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984840
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3462 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2656    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21622    -0.05208    -2.24019     4.45641       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986184
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3071 -0.7061    0.0307 -0.7478    0.0042 -0.8441
-:VZZ013: EFG INSIDE SPHERE  13 =     4.245508      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879468562
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.674000253      0.000000000      0.000000000    163.674000253
-
-:1S 001: 1S                 -19.801702150 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.402428203      2.307246628     21.277700674      0.000000000
-
-:1S 002: 1S                 -19.739739031 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.615029753    -35.368957220     -4.179379075      0.000000000
-
-:1S 003: 1S                 -19.734636518 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.730362077     -0.940334545     13.698124459      0.000000000
-
-:1S 004: 1S                 -19.721536074 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.192283880      0.000000000      0.000000000     -5.192283880
-
-:1S 005: 1S                 -19.719879075 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.606297182      0.000000000      0.000000000    -13.606297182
-
-:1S 006: 1S                 -19.705144141 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.347182844      0.000000000      0.000000000      1.347182844
-
-:1S 007: 1S                 -19.720631238 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.249962300      0.000000000      0.000000000      6.249962300
-
-:1S 008: 1S                 -19.714679910 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.582626320      0.000000000      0.000000000     -6.582626320
-
-:1S 009: 1S                 -19.718003372 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.344013771      0.000000000      0.000000000     -0.344013771
-
-:1S 010: 1S                 -19.718087099 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.507916767      0.000000000      0.000000000     -4.507916767
-
-:1S 011: 1S                 -19.711685304 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.287763203     -3.272771156     -4.153240741      0.000000000
-
-:1S 012: 1S                 -19.710501609 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700770219 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975384
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975388
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778464        0.000000      122.811100      127.589565
-:RTO002:   2        4.611265        0.000000      122.765145      127.376410
-:RTO003:   3        4.610148        0.000000      122.763613      127.373762
-:RTO004:   4        4.607516        0.000000      122.758993      127.366508
-:RTO005:   5        4.605604        0.000000      122.758713      127.364317
-:RTO006:   6        4.606280        0.000000      122.752235      127.358515
-:RTO007:   7        4.610218        0.000000      122.755674      127.365892
-:RTO008:   8        4.610618        0.000000      122.758515      127.369133
-:RTO009:   9        4.604207        0.000000      122.757706      127.361913
-:RTO010:  10        4.608017        0.000000      122.757600      127.365618
-:RTO011:  11        4.610081        0.000000      122.758101      127.368182
-:RTO012:  12        4.601819        0.000000      122.756830      127.358649
-:RTO013:  13        4.590421        0.000000      122.756744      127.347165
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4145128
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8279640
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698519
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703275
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808068
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806804
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9918910
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871171
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817880
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827187
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834392
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824124
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9845942
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859374
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335907
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216421
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692806
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704601
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807993
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813260
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928590
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872293
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819303
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834613
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835555
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825662
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9854079
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870132
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0076064
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006712
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001755
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000334
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007745
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0011571
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001476
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001777
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008900
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001539
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001949
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0009738
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012853
-
-:DIS  :  CHARGE DISTANCE       ( 0.0076064 for atom    1 spin 1)      0.0009330
-:BIG check (qbig,qrms,qtot)    0.254D-02   0.140D-02   0.933D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          17        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70126 DISTAN  1.161E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33953 DISTAN  3.958E-02 % 
- Step History
- 1  2.0000E-01  5.7253E-01  3.2936E-01  1.0000E+00
- 2  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 3  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 4  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 5  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 6  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 7  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 8  1.5807E-01  9.0357E-01  3.3059E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping    9
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.566453E+00   0.000000E+00   1.959045E-01   5.670018E+00   6.365030E+00   0.000000E+00
-   2   6.932110E-01   0.000000E+00   4.956437E-01   1.691654E+00   3.221367E+00   0.000000E+00
-   3   1.802188E-01   0.000000E+00   8.831236E-01   3.786188E-01   5.676880E-01   0.000000E+00
-   4   7.073210E-02   0.000000E+00   6.093793E-02   2.227108E-01   3.132338E-01   0.000000E+00
-   5   5.496738E-03   0.000000E+00   7.857743E-01   3.455653E-02   4.641855E-02   0.000000E+00
-   6   1.284118E-04   0.000000E+00   3.956028E-02   2.153861E-03   2.191457E-03   0.000000E+00
-   7   4.258410E-05   0.000000E+00   3.772212E-02   2.363165E-04   2.904935E-04   0.000000E+00
-   8   1.189156E-05   0.000000E+00   1.762848E-02   5.126750E-05   7.588476E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.196D+01  0.362D+01
-:INFO :   Ratio Explained   5.068E-06
-Expected diagonalization  4.7503E+00  3.0144E-04
-:INFO :  Singular value   6.437E+00 Weight   1.000E+00 Projections  -2.190E-03 -3.139E-02
-:INFO :  Singular value   3.224E+00 Weight   1.000E+00 Projections   2.110E-03 -3.696E-03
-:INFO :  Singular value   5.698E-01 Weight   1.000E+00 Projections  -1.292E-03  6.629E-03
-:INFO :  Singular value   3.142E-01 Weight   1.000E+00 Projections   2.599E-02  1.801E-03
-:INFO :  Singular value   4.558E-02 Weight   1.000E+00 Projections  -2.079E-03 -2.307E-02
-:INFO :  Singular value   2.194E-03 Weight   9.815E-01 Projections  -3.685E-03  2.793E-02
-:INFO :  Singular value   2.929E-04 Weight   4.856E-01 Projections   3.245E-02 -1.931E-04
-:INFO :  Singular value   7.514E-05 Weight   5.850E-02 Projections   2.481E-02 -3.852E-03
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     7.52  2.948E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     4.21  5.842E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.155D+00  0.200D+00  0.922D+01  0.155D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.85 RED 1.112 PRED 0.033 NEXT 0.016 COND 7.81E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       1.28
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.664E-03 |PRATT|= 5.376E-02 ANGLE=  40.5 DEGREES
-:DIRQ :  |MSR1|= 1.650E-03 |PRATT|= 5.321E-02 ANGLE=  39.0 DEGREES
-:DIR  :  |MSR1|= 2.343E-03 |PRATT|= 7.564E-02 ANGLE=  39.8 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 3.01E-04  GREED: 0.155  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335703
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216610
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704515
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808123
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813174
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928181
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872403
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819396
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834462
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835693
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825732
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853949
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870054
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22708461
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.611          0.000          0.000        -25.611 partial forces
-:FOR002:   2.ATOM         50.948        -50.770          4.246          0.000 partial forces
-:FOR003:   3.ATOM         10.777          0.035         10.777          0.000 partial forces
-:FOR004:   4.ATOM          6.544         -5.438         -3.641          0.000 partial forces
-:FOR005:   5.ATOM          4.047          0.000          0.000          4.047 partial forces
-:FOR006:   6.ATOM         34.338          0.000          0.000         34.338 partial forces
-:FOR007:   7.ATOM          2.727          0.000          0.000         -2.727 partial forces
-:FOR008:   8.ATOM          9.005          0.000          0.000         -9.005 partial forces
-:FOR009:   9.ATOM          4.814          0.000          0.000          4.814 partial forces
-:FOR010:  10.ATOM          0.693          0.000          0.000          0.693 partial forces
-:FOR011:  11.ATOM          1.857          0.000          0.000          1.857 partial forces
-:FOR012:  12.ATOM          3.321          1.888          2.732          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.806         22.180          0.000 partial forces
-:FCA002:   2.ATOM                       -50.770          4.246          0.000 partial forces
-:FCA003:   3.ATOM                         0.035         10.777          0.000 partial forces
-:FCA004:   4.ATOM                        -5.438         -3.641          0.000 partial forces
-:FCA005:   5.ATOM                         2.023          3.505          0.000 partial forces
-:FCA006:   6.ATOM                        17.169         29.738          0.000 partial forces
-:FCA007:   7.ATOM                        -2.727          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.503         -7.799          0.000 partial forces
-:FCA009:   9.ATOM                         4.814          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.346          0.600          0.000 partial forces
-:FCA011:  11.ATOM                         1.857          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.888          2.732          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.786675608    14.786675608     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.624504417   -25.066167963     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.039883832    10.796533802     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.279625615    -6.780422314     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.336399433     4.672798865     0.000000000 partial forces
-:FGL006:   6.ATOM                19.825274035    39.650548070     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.148632917    -1.574316458     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.199243049   -10.398486097     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.558428949     2.779214475     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.400010667     0.800021334     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.144354471     1.072177236     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.179537669     3.821967332     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE019: 19. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11498E+01
-:EFG001:                        EFG         =     4.76389   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12565     0.19415
-                               V22  TOT/SRF=     1.25546    -1.00302
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12649    0.00000    0.00000       -1.12649    0.00000    0.00000
-              0.00000   -3.63740    0.00000        0.00000   -3.63740    0.00000
-              0.00000    0.00000    4.76389        0.00000    0.00000    4.76389
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52707
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22222   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92450    -1.05276
-                               V22  TOT/SRF=     0.36885    -0.09782
-                               V22M TOT/SRF=    -0.54470    -0.04471
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74226   -0.54470    0.00000       -0.45327    0.00000    0.00000
-             -0.54470   -1.47997    0.00000        0.00000   -1.76895    0.00000
-              0.00000    0.00000    2.22222        0.00000    0.00000    2.22222
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5305  0.0000
-                                     -0.5305  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59205
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31029   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00077    -1.00579
-                               V22  TOT/SRF=     0.54387    -0.00441
-                               V22M TOT/SRF=    -0.09185     0.02148
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61128   -0.09185    0.00000       -0.60357    0.00000    0.00000
-             -0.09185   -1.69901    0.00000        0.00000   -1.70672    0.00000
-              0.00000    0.00000    2.31029        0.00000    0.00000    2.31029
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0838  0.0000
-                                     -0.0838  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47749
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70000   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33827    -0.99699
-                               V22  TOT/SRF=     0.03090    -0.01047
-                               V22M TOT/SRF=    -0.18128    -0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31910   -0.18128    0.00000       -1.16610    0.00000    0.00000
-             -0.18128   -1.38090    0.00000        0.00000   -1.53390    0.00000
-              0.00000    0.00000    2.70000        0.00000    0.00000    2.70000
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8440  0.0000
-                                     -0.8440  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13622
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63458   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21702     0.50200
-                               V22  TOT/SRF=     1.93193    -0.86207
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63458    0.00000    0.00000        2.63458    0.00000    0.00000
-              0.00000   -1.22928    0.00000        0.00000   -1.22928    0.00000
-              0.00000    0.00000   -1.40530        0.00000    0.00000   -1.40530
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06681
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90450   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16096     0.53931
-                               V22  TOT/SRF=     1.23422    -0.95290
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90450    0.00000    0.00000        1.90450    0.00000    0.00000
-              0.00000   -0.56394    0.00000        0.00000   -0.56394    0.00000
-              0.00000    0.00000   -1.34056        0.00000    0.00000   -1.34056
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40778
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77932   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21835     0.48675
-                               V22  TOT/SRF=     2.07590    -0.88580
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77932    0.00000    0.00000        2.77932    0.00000    0.00000
-              0.00000   -1.37248    0.00000        0.00000   -1.37248    0.00000
-              0.00000    0.00000   -1.40683        0.00000    0.00000   -1.40683
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01236
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11590E+01
-:EFG008:                        EFG         =     2.91603   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30506     0.50419
-                               V22  TOT/SRF=     2.16255    -0.84688
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91603    0.00000    0.00000        2.91603    0.00000    0.00000
-              0.00000   -1.40908    0.00000        0.00000   -1.40908    0.00000
-              0.00000    0.00000   -1.50695        0.00000    0.00000   -1.50695
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03356
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66325   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09759     0.50148
-                               V22  TOT/SRF=     2.02956    -0.86350
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66325    0.00000    0.00000        2.66325    0.00000    0.00000
-              0.00000   -1.39586    0.00000        0.00000   -1.39586    0.00000
-              0.00000    0.00000   -1.26739        0.00000    0.00000   -1.26739
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04824
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81689   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22278     0.49597
-                               V22  TOT/SRF=     2.11092    -0.85693
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81689    0.00000    0.00000        2.81689    0.00000    0.00000
-              0.00000   -1.40494    0.00000        0.00000   -1.40494    0.00000
-              0.00000    0.00000   -1.41195        0.00000    0.00000   -1.41195
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90253   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29112     0.48535
-                               V22  TOT/SRF=     2.15710    -0.85546
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90253    0.00000    0.00000        2.90253    0.00000    0.00000
-              0.00000   -1.41167    0.00000        0.00000   -1.41167    0.00000
-              0.00000    0.00000   -1.49086        0.00000    0.00000   -1.49086
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02728
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61253   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26252    -1.00630
-                               V22  TOT/SRF=     0.02298     0.01017
-                               V22M TOT/SRF=    -0.04278     0.00484
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28329   -0.04278    0.00000       -1.25771    0.00000    0.00000
-             -0.04278   -1.32925    0.00000        0.00000   -1.35483    0.00000
-              0.00000    0.00000    2.61253        0.00000    0.00000    2.61253
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5980  0.0000
-                                     -0.5980  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03718
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38488   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06537    -1.02356
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19244    0.00000    0.00000       -1.19244    0.00000    0.00000
-              0.00000   -1.19244    0.00000        0.00000   -1.19244    0.00000
-              0.00000    0.00000    2.38488        0.00000    0.00000    2.38488
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.717114200      0.000000000      0.000000000   -188.717114200
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.535861201    -52.918766761    -16.847433153      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.356091366     35.333688907     14.923812283      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.888704195     -4.442874339    -17.328202601      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.201872862      0.000000000      0.000000000      9.201872862
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.030192124      0.000000000      0.000000000     48.030192124
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.044201910      0.000000000      0.000000000     -4.044201910
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.259629715      0.000000000      0.000000000    -15.259629715
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.405598092      0.000000000      0.000000000     11.405598092
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.045903678      0.000000000      0.000000000      1.045903678
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.348704817      0.000000000      0.000000000      6.348704817
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.624112470      5.130285778      6.932206267      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708035E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708035E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903648E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903648E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907092E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907092E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866842E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866842E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894050E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894050E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146403E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146403E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892847E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892847E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884105E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912268E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912268E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889779E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889779E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887250E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887250E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955149E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955149E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977358E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977358E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20951007   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83346  -2.69370  -1.13977 v5,v5c,v5x  -0.00900   0.12968  -0.13868
-:VZERY:v0,v0c,v0x  -0.17555   0.00000  -0.17555 v5,v5c,v5x  -0.17555   0.00000  -0.17555
-:VZERX:v0,v0c,v0x  -0.27568  -0.08303  -0.19265 v5,v5c,v5x  -0.12114   0.04147  -0.16261
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642621   -1.6011434   -1.6011434   -1.5965017   -1.5965017
-:EIG00006:      -1.5954789   -1.5630571   -1.4624741   -1.4616475   -1.4616475
-:EIG00011:      -1.4551504   -1.4551504   -1.4313624   -1.3947749   -1.3947749
-:EIG00016:      -1.3932296   -1.3868082   -1.3868082   -1.3284258   -1.2344122
-:EIG00021:      -1.2327728   -1.2327728   -1.2292303   -1.2292303   -1.1865956
-:EIG00026:      -1.1573202   -1.1571003   -1.1571003   -1.1370841   -1.1370841
-:EIG00031:      -1.0990473   -1.0580069   -1.0569451   -1.0569451   -1.0364583
-:EIG00036:      -1.0364583   -0.9591705   -0.8804854   -0.8804854   -0.8804234
-:EIG00041:      -0.8739332   -0.8739332   -0.8673450   -0.8658296   -0.8631828
-:EIG00046:      -0.8631828   -0.8283104   -0.8283104   -0.7741922   -0.7624530
- 
-:EIG00051:      -0.7586981   -0.7568541   -0.7568541   -0.7294170   -0.7294170
-:EIG00056:      -0.7132304   -0.6844060   -0.6844060   -0.6806165   -0.6806165
-:EIG00061:      -0.6803835   -0.6698535   -0.6688523   -0.6688523   -0.6653553
-:EIG00066:      -0.6653553   -0.6652755   -0.6650149   -0.6626005   -0.6626005
-:EIG00071:      -0.6467524   -0.5840049   -0.5840049   -0.5427026   -0.5360839
-:EIG00076:      -0.5360839   -0.5323322   -0.5256657   -0.5245007   -0.5245007
-:EIG00081:      -0.5217594   -0.5217594   -0.5118694   -0.4978914   -0.4566846
-:EIG00086:      -0.4566846   -0.4562972   -0.4548833   -0.4548833   -0.4335318
-:EIG00091:      -0.4335318   -0.3957327   -0.3075631   -0.3075631   -0.3072554
-:EIG00096:      -0.3058106   -0.3058106   -0.2210644   -0.1934564   -0.1934564
- 
-:EIG00101:      -0.1000831   -0.0985686   -0.0985686   -0.0907830   -0.0907830
-:EIG00106:      -0.0374299    0.0420692    0.0420692    0.0468570    0.0489707
-:EIG00111:       0.0525035    0.0525035    0.1019302    0.1090031    0.1092495
-:EIG00116:       0.1410788    0.1411349    0.1411349    0.1441449    0.1441449
-:EIG00121:       0.1534978    0.1722773    0.1792998    0.1792998    0.1855591
-:EIG00126:       0.1855591    0.1885720    0.1974683    0.1983854    0.1983854
-:EIG00131:       0.2002155    0.2002155    0.2011382    0.2034858    0.2063706
-:EIG00136:       0.2063706    0.2069233    0.2069233    0.2086509    0.2132941
-:EIG00141:       0.2814694    0.2824051    0.2845026    0.2845026    0.2852554
-:EIG00146:       0.2852554    0.3066160    0.3077225    0.3077225    0.3099698
- 
-:EIG00151:       0.3099698    0.3129752    0.3251503    0.3308038    0.3313969
-:EIG00156:       0.3313969    0.3332508    0.3332508    0.3383171    0.3393479
-:EIG00161:       0.3393479    0.3401931    0.3431535    0.3465988    0.3465988
-:EIG00166:       0.3669692    0.3868306    0.3893484    0.3893484    0.3894691
-:EIG00171:       0.3896859    0.3896859    0.3925900    0.3995422    0.3995422
-:EIG00176:       0.4006697    0.4006697    0.4008409    0.4025219    0.4059479
-:EIG00181:       0.4059479    0.4064935    0.4100553    0.4100553    0.4247959
-:EIG00186:       0.4263413    0.4263413    0.4281482    0.4281482    0.4285456
-:EIG00191:       0.4339164    0.4339164    0.4344758    0.4344758    0.4347731
-:EIG00196:       0.4389731    0.4419287    0.4501148    0.4501148    0.4618827
- 
-:EIG00201:       0.4618827    0.4654814    0.4654814    0.4656478    0.4730184
-:EIG00206:       0.4730184    0.4736294    0.4738375    0.4738375    0.4747780
-:EIG00211:       0.4806012    0.4824203    0.4824203    0.4851969    0.4851969
-:EIG00216:       0.4874686    0.4876100    0.4876100    0.4880365    0.4880365
-:EIG00221:       0.4881832    0.4884028    0.4956628    0.4973622    0.4973622
-:EIG00226:       0.4988280    0.4988280    0.4989871    0.5005053    0.5005053
-:EIG00231:       0.5018329    0.5022682    0.5022682    0.5060392    0.5570627
-:EIG00236:       0.5689414    0.5710951    0.5714297    0.5714297    0.5720734
-:EIG00241:       0.5720734    0.5939347    0.5968014    0.5972327    0.5972327
-:EIG00246:       0.5986859    0.5986859    0.5996934    0.6014344    0.6014344
- 
-:EIG00251:       0.6052008    0.6052008    0.6056568    0.6066971    0.6070667
-:EIG00256:       0.6185788    0.6185788    0.6191810    0.6193707    0.6193773
-:EIG00261:       0.6193773    0.6241529    0.6264729    0.6264729    0.6307753
-:EIG00266:       0.6312033    0.6312033    0.6325234    0.6358444    0.6358444
-:EIG00271:       0.6460027    0.6473702    0.6473702    0.6506865    0.6506865
-:EIG00276:       0.6509035    0.6522791    0.6522791    0.6663188    0.6745877
-:EIG00281:       0.6745877    0.6750202    0.6750202    0.6751974    0.6760591
-:EIG00286:       0.6818750    0.6870651    0.6870651    0.6882135    0.6882135
-:EIG00291:       0.6890475    0.6895813    0.6895813    0.6921204    0.6935212
-:EIG00296:       0.6935212    0.6956830    0.7000796    0.7002168    0.7007664
- 
-:EIG00301:       0.7012393    0.7012393    0.7022381    0.7022381    0.7060458
-:EIG00306:       0.7122492    0.7133256    0.7133256    0.7144483    0.7144750
-:EIG00311:       0.7144750    0.7173728    0.7173728    0.7176886    0.7181346
-:EIG00316:       0.7181346    0.7186085    0.7186085    0.7246279    0.7667481
-:EIG00321:       0.7677001    0.7677001    0.7683517    0.7689987    0.7689987
-:EIG00326:       0.7747920    0.7749896    0.7768648    0.7768648    0.7781009
-:EIG00331:       0.7781009    0.7784835    0.7840295    0.7869860    0.7875833
-:EIG00336:       0.7875833    0.7878407    0.7878407    0.7885915    0.7885915
-:EIG00341:       0.7887986    0.7893796    0.7894807    0.7894807    0.7995316
-:EIG00346:       0.8076091    0.8081529    0.8081529    0.8086255    0.8086255
- 
-:EIG00351:       0.8089397    0.8095951    0.8095951    0.8103862    0.8114525
-:EIG00356:       0.8114525    0.8144766    0.8144766    0.8364917    0.8549647
-:EIG00361:       0.8588234    0.8588234    0.8625272    0.8625272    0.8631469
-:EIG00366:       0.8633090    0.8633090    0.8633885    0.8650463    0.8650463
-:EIG00371:       0.8691117    0.8691117    0.8694052    0.8719404    0.8757832
-:EIG00376:       0.8757832    0.8768901    0.8768901    0.8776655    0.8778627
-:EIG00381:       0.8781765    0.8799831    0.8804878    0.8804878    0.8819712
-:EIG00386:       0.8825133    0.8825133    0.9019798    0.9019798    0.9028125
-:EIG00391:       0.9028125    0.9029534    0.9029534    0.9032453    0.9037870
-:EIG00396:       0.9047209    0.9052161    0.9052161    0.9067033    0.9078978
- 
-:EIG00401:       0.9088669    0.9088669    0.9109464    0.9109464    0.9114034
-:EIG00406:       0.9208755    0.9208755    0.9222254    0.9276177    0.9276177
-:EIG00411:       0.9281381    0.9292776    0.9292776    0.9510004    0.9574300
-:EIG00416:       0.9574300    0.9582500    0.9584572    0.9586825    0.9586825
-:EIG00421:       0.9603793    0.9603793    0.9629902    0.9698508    0.9698508
-:EIG00426:       0.9799397    0.9802558    0.9802558    0.9808163    0.9832176
-:EIG00431:       0.9832176    0.9935808    0.9953169    0.9962836    0.9963765
-:EIG00436:       0.9963765    0.9974998    0.9974998    0.9976436    0.9993754
-:EIG00441:       0.9993754    1.0017282    1.0017282    1.0039049    1.0114207
-:EIG00446:       1.0114207    1.0115340    1.0134186    1.0134186    1.0161140
- 
-:EIG00451:       1.0220319    1.0220319    1.0239568    1.0265077    1.0325018
-:EIG00456:       1.0325018    1.0330017    1.0330017    1.0351866    1.0352862
-:EIG00461:       1.0352862    1.0360424    1.0373065    1.0411880    1.0411880
-:EIG00466:       1.0464710    1.0464710    1.0496389    1.0578406    1.0610324
-:EIG00471:       1.0611695    1.0611695    1.0623636    1.0623636    1.0642824
-:EIG00476:       1.0642824    1.0643070    1.0713042    1.0713042    1.0802903
-:EIG00481:       1.0975796    1.1298150    1.1298150    1.1298352    1.1339541
-:EIG00486:       1.1339541    1.1492429    1.1526393    1.1526393    1.1557751
-:EIG00491:       1.1563368    1.1563368    1.1575008    1.1584961    1.1584961
-:EIG00496:       1.1594314    1.1594314    1.1662201    1.1754448    1.1821411
- 
-:EIG00501:       1.1839432    1.1839432    1.1846913    1.1847867    1.1847867
-:EIG00506:       1.1884266    1.1937169    1.1995338    1.1995338    1.2013932
-:EIG00511:       1.2039909    1.2039909    1.2081543    1.2081543    1.2093100
-:EIG00516:       1.2093204    1.2093204    1.2119487    1.2122896    1.2132769
-:EIG00521:       1.2132769    1.2146719    1.2147895    1.2147895    1.2150972
-:EIG00526:       1.2150972    1.2165335    1.2165335    1.2183960    1.2231599
-:EIG00531:       1.2231599    1.2236778    1.2238975    1.2272061    1.2273159
-:EIG00536:       1.2273159    1.2285005    1.2285005    1.2309499    1.2378877
-:EIG00541:       1.2378877    1.2391317    1.2402071    1.2404445    1.2404445
-:EIG00546:       1.2404823    1.2410169    1.2410169    1.2411969    1.2411969
- 
-:EIG00551:       1.2415635    1.2433166    1.2435700    1.2435700    1.2509724
-:EIG00556:       1.2509724    1.2544678    1.2587324    1.2713397    1.2713397
-:EIG00561:       1.2728924    1.2739479    1.2739479    1.2772857    1.2779455
-:EIG00566:       1.2779455    1.2797788    1.2808006    1.2808006    1.2817938
-:EIG00571:       1.2948391    1.2948596    1.2976857    1.2976857    1.2998302
-:EIG00576:       1.2998302    1.3016109    1.3016109    1.3031585    1.3155329
-:EIG00581:       1.3159599    1.3159599    1.3170055    1.3196918    1.3196918
-:EIG00586:       1.3226034    1.3226034    1.3242398    1.3242398    1.3248710
-:EIG00591:       1.3262791    1.3270842    1.3270842    1.3311848    1.3340986
-:EIG00596:       1.3361851    1.3361851    1.3473283    1.3481766    1.3481960
- 
-:EIG00601:       1.3481960    1.3488661    1.3488661    1.3495944    1.3495944
-:EIG00606:       1.3501303    1.3501303    1.3510784    1.3510784    1.3513201
-:EIG00611:       1.3584475    1.3584475    1.3586605    1.3607206    1.3622366
-:EIG00616:       1.3622366    1.3631845    1.3645462    1.3707374    1.3707374
-:EIG00621:       1.3710650    1.3719794    1.3719794    1.3730696    1.3730696
-:EIG00626:       1.3741386    1.3758621    1.3758621    1.3763508    1.3766225
-:EIG00631:       1.3783270    1.3783270    1.3792411    1.3818551    1.3819198
-:EIG00636:       1.3819198    1.3838694    1.3838694    1.3844631    1.3844631
-:EIG00641:       1.3847763    1.3847763    1.3847965    1.3849898    1.3902020
-:EIG00646:       1.3963658    1.3963658    1.3970186    1.4167192    1.4171582
- 
-:EIG00651:       1.4171582    1.4173803    1.4200933    1.4264657    1.4264657
-:EIG00656:       1.4274331    1.4274331    1.4320678    1.4320678    1.4326973
-:EIG00661:       1.4346005    1.4346005    1.4351269    1.4351269    1.4357097
-:EIG00666:       1.4369470    1.4373570    1.4421938    1.4445050    1.4445050
-:EIG00671:       1.4471122    1.4509904    1.4509904    1.4516717    1.4516717
-:EIG00676:       1.4530411    1.4530411    1.4532439    1.4618447    1.4618447
-:EIG00681:       1.4628642    1.4651019    1.4696157    1.4696157    1.4718019
-:EIG00686:       1.4735033    1.4735033    1.4738456    1.4738456    1.4740811
-:EIG00691:       1.4754368    1.4799877    1.4799877    1.4806444    1.4902085
-:EIG00696:       1.4905749    1.4905749    1.4926495    1.4926495    1.4963216
- 
-:EIG00701:       1.4963216    1.4964134    1.4982716    1.5021656    1.5021656
-:EIG00706:       1.5040373    1.5040373    1.5046897    1.5048577    1.5055983
-:EIG00711:       1.5055983    1.5066031    1.5066031    1.5067620    1.5070821
-:EIG00716:       1.5070821    1.5072703    1.5244501    1.5244501    1.5257598
-:EIG00721:       1.5261390    1.5261390    1.5265547    1.5277362    1.5277362
-:EIG00726:       1.5297222    1.5415846    1.5415846    1.5425753    1.5471278
-:EIG00731:       1.5551011    1.5551193    1.5551193    1.5566722    1.5566722
-:EIG00736:       1.5575379    1.5592165    1.5692823    1.5692823    1.5725363
-:EIG00741:       1.5725363    1.5748595    1.5748595    1.5761887    1.5769767
-:EIG00746:       1.5769767    1.5771642    1.5775578    1.5775578    1.5775821
- 
-:EIG00751:       1.5819094    1.5826112    1.5845667    1.5845667    1.5846588
-:EIG00756:       1.5861283    1.5861283    1.5886170    1.5964020    1.6006213
-:EIG00761:       1.6006213    1.6038612    1.6038612    1.6040310    1.6051786
-:EIG00766:       1.6052122    1.6052122    1.6066357    1.6091321    1.6091321
-:EIG00771:       1.6098433    1.6098433    1.6106322    1.6166364    1.6182410
-:EIG00776:       1.6182410    1.6292722    1.6348805    1.6348805    1.6392119
-:EIG00781:       1.6392119    1.6398546    1.6402491    1.6421314    1.6421314
-:EIG00786:       1.6482706    1.6482706    1.6482826    1.6491078    1.6504922
-:EIG00791:       1.6504922    1.6511530    1.6515763    1.6515763    1.6528121
-:EIG00796:       1.6532622    1.6532622    1.6538367    1.6538367    1.6547832
- 
-:EIG00801:       1.6591028    1.6600250    1.6600250    1.6613530    1.6613530
-:EIG00806:       1.6622585    1.6625762    1.6625762    1.6630216    1.6639591
-:EIG00811:       1.6639591    1.6647008    1.6647008    1.6647497    1.6679477
-:EIG00816:       1.6718826    1.6767573    1.6767573    1.6791053    1.6923949
-:EIG00821:       1.6961637    1.6976736    1.6976736    1.6976928    1.6976928
-:EIG00826:       1.6991609    1.6991609    1.7017555    1.7017555    1.7032834
-:EIG00831:       1.7045140    1.7240462    1.7254231    1.7254231    1.7258854
-:EIG00836:       1.7258854    1.7296801    1.7385412    1.7553612    1.7554976
-:EIG00841:       1.7554976    1.7562018    1.7562018    1.7579328    1.7579328
-:EIG00846:       1.7581326    1.7596215    1.7596215    1.7604727    1.7604727
- 
-:EIG00851:       1.7608517    1.7635734    1.7685901    1.7685901    1.7706519
-:EIG00856:       1.7716051    1.7716051    1.7744066    1.7760691    1.7760691
-:EIG00861:       1.7808146    1.7863333    1.7867774    1.7869698    1.7869698
-:EIG00866:       1.7869856    1.7869856    1.7880510    1.7887939    1.7887939
-:EIG00871:       1.7887992    1.7889723    1.7889723    1.7904206    1.7904206
-:EIG00876:       1.7942290    1.7942290    1.7952712    1.7952712    1.7967289
-:EIG00881:       1.7972709    1.8010521    1.8016136    1.8016136    1.8074689
-:EIG00886:       1.8119173    1.8288022    1.8289410    1.8289410    1.8296034
-:EIG00891:       1.8296034    1.8332173    1.8372264    1.8372264    1.8378312
-:EIG00896:       1.8392624    1.8392624    1.8448290    1.8448290    1.8454975
- 
-:EIG00901:       1.8490812    1.8527276    1.8527276    1.8584744    1.8623219
-:EIG00906:       1.8623219    1.8683339    1.8683339    1.8710088    1.8715248
-:EIG00911:       1.8716738    1.8716738    1.8727433    1.8727433    1.8814804
-:EIG00916:       1.8866782    1.8866782    1.8893991    1.8895370    1.8895370
-:EIG00921:       1.8932908    1.8959721    1.8959721    1.9015720    1.9015720
-:EIG00926:       1.9030257    1.9034092    1.9034092    1.9037794    1.9040479
-:EIG00931:       1.9040479    1.9058105    1.9066378    1.9102192    1.9108625
-:EIG00936:       1.9108625    1.9215767    1.9215767    1.9241605    1.9249980
-:EIG00941:       1.9251185    1.9251185    1.9256311    1.9256311    1.9280581
-:EIG00946:       1.9280581    1.9286101    1.9312636    1.9395496    1.9395496
- 
-:EIG00951:       1.9396173    1.9409438    1.9409438    1.9445268    1.9445268
-:EIG00956:       1.9459422    1.9471838    1.9471838    1.9473563    1.9488911
-:EIG00961:       1.9527065    1.9527065    1.9534002    1.9534544    1.9534544
-:EIG00966:       1.9560144    1.9560885    1.9560885    1.9572921    1.9577003
-:EIG00971:       1.9577188    1.9577188    1.9603486    1.9624154    1.9634875
-:EIG00976:       1.9634875    1.9653186    1.9657807    1.9657807    1.9677109
-:EIG00981:       1.9680432    1.9680432    1.9696812    1.9699887    1.9699887
-:EIG00986:       1.9706227    1.9713373    1.9713373    1.9742579    1.9742579
-:EIG00991:       1.9744520    1.9744520    1.9763510    1.9764870    1.9764870
-:EIG00996:       1.9809055    1.9817606    1.9888259    1.9888259    1.9920655
- 
-:EIG01001:       1.9962000    1.9962000    1.9979225    1.9979225    2.0090209
-:EIG01006:       2.0090209    2.0090973    2.0094411    2.0180822    2.0215162
-:EIG01011:       2.0216693    2.0216693    2.0222905    2.0232155    2.0232155
-:EIG01016:       2.0234429    2.0247341    2.0247341    2.0263776    2.0263776
-:EIG01021:       2.0349379    2.0451364    2.0451364    2.0465223    2.0475913
-:EIG01026:       2.0476456    2.0476456    2.0481142    2.0486426    2.0486996
-:EIG01031:       2.0486996    2.0507494    2.0507494    2.0513801    2.0530017
-:EIG01036:       2.0530017    2.0545704    2.0545704    2.0585976    2.0585976
-:EIG01041:       2.0588022    2.0612002    2.0613863    2.0613863    2.0623244
-:EIG01046:       2.0623244    2.0645378    2.0648303    2.0649062    2.0649062
- 
-:EIG01051:       2.0714200    2.0723969    2.0723969    2.0737188    2.0741636
-:EIG01056:       2.0741636    2.0919219    2.0934848    2.0934848    2.0969061
-:EIG01061:       2.0995776    2.0995776    2.1067214    2.1085592    2.1085592
-:EIG01066:       2.1093168    2.1102199    2.1102199    2.1103191    2.1111638
-:EIG01071:       2.1117064    2.1117064    2.1158165    2.1158165    2.1164930
-:EIG01076:       2.1171205    2.1171205    2.1174385    2.1174385    2.1180509
-:EIG01081:       2.1211782    2.1218416    2.1218416    2.1230305    2.1230305
-:EIG01086:       2.1230785    2.1275742    2.1400355    2.1400355    2.1503613
-:EIG01091:       2.1503613    2.1509382    2.1517672    2.1517672    2.1535461
-:EIG01096:       2.1535575    2.1539103    2.1567123    2.1567123    2.1590457
- 
-:EIG01101:       2.1590457    2.1596901    2.1620197    2.1620197    2.1627464
-:EIG01106:       2.1627464    2.1629309    2.1631893    2.1631893    2.1633300
-:EIG01111:       2.1636594    2.1649993    2.1649993    2.1654140    2.1654140
-:EIG01116:       2.1697024    2.1701176    2.1703526    2.1703526    2.1704953
-:EIG01121:       2.1721876    2.1721876    2.1757725    2.1763170    2.1763170
-:EIG01126:       2.1820902    2.1838270    2.1838270    2.1844237    2.1854065
-:EIG01131:       2.1858799    2.1863551    2.1863551    2.1863820    2.1863820
-:EIG01136:       2.1871843    2.1871843    2.1876235    2.1876235    2.1904902
-:EIG01141:       2.1910151    2.1928742    2.1928742    2.1980312    2.2000080
-:EIG01146:       2.2004409    2.2004409    2.2018838    2.2018838    2.2023961
- 
-:EIG01151:       2.2067429    2.2079080    2.2079080    2.2084433    2.2087086
-:EIG01156:       2.2087086    2.2088754    2.2088754    2.2099095    2.2099095
-:EIG01161:       2.2100620    2.2111973    2.2116273    2.2116273    2.2120935
-:EIG01166:       2.2126405    2.2136996    2.2136996    2.2151302    2.2163842
-:EIG01171:       2.2167603    2.2167603    2.2181855    2.2181855    2.2199771
-:EIG01176:       2.2203386    2.2203386    2.2207598    2.2207598    2.2211136
-:EIG01181:       2.2215623    2.2215623    2.2223121    2.2223121    2.2232185
-:EIG01186:       2.2246911    2.2252848    2.2252848    2.2287185    2.2305428
-:EIG01191:       2.2430155    2.2432376    2.2432376    2.2432688    2.2432688
-:EIG01196:       2.2446653    2.2447176    2.2447176    2.2486288    2.2486288
- 
-:EIG01201:       2.2490949    2.2529005    2.2529005    2.2541099    2.2557555
-:EIG01206:       2.2557555    2.2565814    2.2576913    2.2602666    2.2602666
-:EIG01211:       2.2717121    2.2717121    2.2720314    2.2740183    2.2740183
-:EIG01216:       2.2745649    2.2926947    2.3050641    2.3050641    2.3062754
-:EIG01221:       2.3104147    2.3104147    2.3369291    2.3409816    2.3409816
-:EIG01226:       2.3436293    2.3436293    2.3442640    2.3464447    2.3483602
-:EIG01231:       2.3489031    2.3489031    2.3504359    2.3510168    2.3510168
-:EIG01236:       2.3548724    2.3561918    2.3561918    2.3568150    2.3568150
-:EIG01241:       2.3607305    2.3788377    2.3788377    2.3790657    2.3810223
-:EIG01246:       2.3810223    2.3864759    2.3947094    2.3947094    2.3949126
- 
-:EIG01251:       2.3956449    2.3956449    2.3970636    2.3970636    2.3971800
-:EIG01256:       2.3984500    2.3985826    2.3992981    2.3992981    2.3995463
-:EIG01261:       2.3996315    2.3996315    2.4020941    2.4020941    2.4045782
-:EIG01266:       2.4045782    2.4097038    2.4097038    2.4098866    2.4127225
-:EIG01271:       2.4128425    2.4128425    2.4133247    2.4135406    2.4135406
-:EIG01276:       2.4143372    2.4159163    2.4161014    2.4161014    2.4175453
-:EIG01281:       2.4179062    2.4179062    2.4186273    2.4186273    2.4197847
-:EIG01286:       2.4197847    2.4203720    2.4207404    2.4207404    2.4213756
-:EIG01291:       2.4213756    2.4232469    2.4244414    2.4276384    2.4276384
-:EIG01296:       2.4311512    2.4360367    2.4398132    2.4404056    2.4404056
- 
-:EIG01301:       2.4405598    2.4422841    2.4422841    2.4424847    2.4424847
-:EIG01306:       2.4429820    2.4429820    2.4445301    2.4510238    2.4510238
-:EIG01311:       2.4519336    2.4519758    2.4519758    2.4542462    2.4556221
-:EIG01316:       2.4556221    2.4606492    2.4620338    2.4620338    2.4621201
-:EIG01321:       2.4671821    2.4679378    2.4679378    2.4689856    2.4689856
-:EIG01326:       2.4697375    2.4713396    2.4713396    2.4727487    2.4729932
-:EIG01331:       2.4729932    2.4752885    2.4752885    2.4781094    2.4804688
-:EIG01336:       2.4830323    2.4830323    2.4839416    2.4889545    2.4906494
-:EIG01341:       2.4906494    2.4911936    2.4911936    2.4971469
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454883   -0.398936  2.00000000
-:BAN00090:  90   -0.437544   -0.396879  2.00000000
-:BAN00091:  91   -0.433532   -0.390943  2.00000000
-:BAN00092:  92   -0.395733   -0.369695  2.00000000
-:BAN00093:  93   -0.383137   -0.307563  2.00000000
-:BAN00094:  94   -0.382627   -0.307563  2.00000000
-:BAN00095:  95   -0.375949   -0.307255  2.00000000
-:BAN00096:  96   -0.340185   -0.299901  2.00000000
-:BAN00097:  97   -0.305811   -0.268445  2.00000000
-:BAN00098:  98   -0.221746   -0.204704  1.89902684
-:BAN00099:  99   -0.205218   -0.193456  0.10097316
-:BAN00100: 100   -0.197633   -0.193456  0.00000000
-:BAN00101: 101   -0.156404   -0.100083  0.00000000
-:BAN00102: 102   -0.099434   -0.071644  0.00000000
-:BAN00103: 103   -0.098569   -0.058620  0.00000000
-:BAN00104: 104   -0.090783   -0.043040  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051743441
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828068
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3750 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1462 -0.6431    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45313    -5.10218     4.64906       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970089
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53578    -0.50769    -2.55076     4.08655       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970594
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48422    -0.12201    -2.64796     4.13219       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981031
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21176    -0.19194    -2.30298     4.51473       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980942
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7222    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46480    -2.13428    -2.33051       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992235
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83878    -1.52006    -2.31872       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987352
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61779    -2.31742    -2.30035       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982032
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72898    -2.29388    -2.43511       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982990
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49730    -2.31459    -2.18271       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983664
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2706    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62955    -2.30995    -2.31960       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982647
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2631    1.3009 -0.7154    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71177    -2.32204    -2.38968       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984870
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21612    -0.05211    -2.23991     4.45604       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986210
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3071 -0.7061    0.0307 -0.7478    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.245240      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879360192
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.228447287      0.000000000      0.000000000    163.228447287
-
-:1S 001: 1S                 -19.801594038 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.300905907      2.299421687     21.176431530      0.000000000
-
-:1S 002: 1S                 -19.739712558 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.545395757    -35.299393194     -4.174685580      0.000000000
-
-:1S 003: 1S                 -19.734654208 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.712109165     -0.948316674     13.679277512      0.000000000
-
-:1S 004: 1S                 -19.721527248 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.173606612      0.000000000      0.000000000     -5.173606612
-
-:1S 005: 1S                 -19.719898772 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.614629477      0.000000000      0.000000000    -13.614629477
-
-:1S 006: 1S                 -19.705247122 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.349537270      0.000000000      0.000000000      1.349537270
-
-:1S 007: 1S                 -19.720623069 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.267843602      0.000000000      0.000000000      6.267843602
-
-:1S 008: 1S                 -19.714703860 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.576144350      0.000000000      0.000000000     -6.576144350
-
-:1S 009: 1S                 -19.718036556 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.345878242      0.000000000      0.000000000     -0.345878242
-
-:1S 010: 1S                 -19.718074360 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.495821362      0.000000000      0.000000000     -4.495821362
-
-:1S 011: 1S                 -19.711701610 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.287398081     -3.260938711     -4.162073665      0.000000000
-
-:1S 012: 1S                 -19.710548486 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700812442 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778223        0.000000      122.811131      127.589355
-:RTO002:   2        4.611232        0.000000      122.765173      127.376404
-:RTO003:   3        4.610177        0.000000      122.763669      127.373846
-:RTO004:   4        4.607483        0.000000      122.759026      127.366509
-:RTO005:   5        4.605627        0.000000      122.758767      127.364395
-:RTO006:   6        4.606432        0.000000      122.752313      127.358745
-:RTO007:   7        4.610191        0.000000      122.755710      127.365902
-:RTO008:   8        4.610604        0.000000      122.758552      127.369156
-:RTO009:   9        4.604252        0.000000      122.757766      127.362018
-:RTO010:  10        4.607977        0.000000      122.757635      127.365612
-:RTO011:  11        4.610059        0.000000      122.758143      127.368202
-:RTO012:  12        4.601857        0.000000      122.756889      127.358746
-:RTO013:  13        4.590452        0.000000      122.756797      127.347249
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4144945
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8278269
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698435
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703479
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807853
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806957
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9919891
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871057
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817854
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827456
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834166
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824021
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846245
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859625
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335703
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216610
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704515
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808123
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813174
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928181
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872403
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819396
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834462
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835693
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825732
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853949
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9870054
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0074288
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006487
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001737
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000419
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007471
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009929
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001580
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001783
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008380
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001788
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001999
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0009202
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012458
-
-:DIS  :  CHARGE DISTANCE       ( 0.0074288 for atom    1 spin 1)      0.0009004
-:BIG check (qbig,qrms,qtot)    0.248D-02   0.136D-02   0.900D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          18        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70131 DISTAN  1.118E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.818E-02 % 
- Step History
- 1  2.0000E-01  7.5844E-01  2.5770E-01  1.0000E+00
- 2  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 3  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 4  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 5  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 6  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 7  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 8  1.5548E-01  1.1124E+00  1.6271E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   10
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.089582E+00   0.000000E+00   5.027120E-01   5.709488E+00   7.165271E+00   0.000000E+00
-   2   6.534941E-01   0.000000E+00   8.758738E-01   1.630475E+00   2.864993E+00   0.000000E+00
-   3   1.745871E-01   0.000000E+00   5.392973E-02   3.555647E-01   5.204075E-01   0.000000E+00
-   4   6.290465E-02   0.000000E+00   7.947339E-01   2.316844E-01   3.511347E-01   0.000000E+00
-   5   3.072006E-03   0.000000E+00   3.158687E-02   7.088014E-02   8.001897E-02   0.000000E+00
-   6   5.983338E-05   4.749499E-05   2.638993E-02   1.650835E-03   1.598052E-03   0.000000E+00
-   7   5.983338E-05  -4.749499E-05   5.381888E-03   2.308733E-04   3.065182E-04   0.000000E+00
-   8   1.448582E-05   0.000000E+00   6.931660E-01   2.567982E-05   4.431258E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.175D+01  0.273D+01
-:INFO :   Ratio Explained   7.993E-06
-Expected diagonalization  3.3075E+00  2.5000E-04
-:INFO :  Singular value   7.284E+00 Weight   1.000E+00 Projections   9.689E-05  2.719E-02
-:INFO :  Singular value   2.878E+00 Weight   1.000E+00 Projections   7.530E-04 -1.644E-02
-:INFO :  Singular value   5.282E-01 Weight   1.000E+00 Projections  -3.852E-03 -7.049E-03
-:INFO :  Singular value   3.591E-01 Weight   1.000E+00 Projections  -1.595E-03  4.389E-03
-:INFO :  Singular value   7.555E-02 Weight   1.000E+00 Projections   5.078E-03 -1.403E-02
-:INFO :  Singular value   1.609E-03 Weight   9.764E-01 Projections   3.390E-02 -1.887E-02
-:INFO :  Singular value   3.042E-04 Weight   5.969E-01 Projections   3.667E-02 -3.003E-02
-:INFO :  Singular value   4.431E-05 Weight   3.046E-02 Projections  -9.151E-04  2.236E-03
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     3.59  7.881E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     2.58  1.450E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.157D+00  0.200D+00  0.109D+02  0.157D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.69 RED 0.964 PRED 0.016 NEXT 0.014 COND 8.97E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       4.43
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.107E-03 |PRATT|= 5.095E-02 ANGLE=  36.4 DEGREES
-:DIRQ :  |MSR1|= 1.132E-03 |PRATT|= 5.132E-02 ANGLE=  33.8 DEGREES
-:DIR  :  |MSR1|= 1.583E-03 |PRATT|= 7.232E-02 ANGLE=  35.1 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.157  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333750
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216962
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693123
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704485
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808204
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813123
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928059
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872481
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819470
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834388
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835766
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825779
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853886
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869980
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22708147
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.489          0.000          0.000        -25.489 partial forces
-:FOR002:   2.ATOM         50.804        -50.619          4.329          0.000 partial forces
-:FOR003:   3.ATOM         10.749          0.034         10.749          0.000 partial forces
-:FOR004:   4.ATOM          6.510         -5.391         -3.649          0.000 partial forces
-:FOR005:   5.ATOM          4.028          0.000          0.000          4.028 partial forces
-:FOR006:   6.ATOM         34.416          0.000          0.000         34.416 partial forces
-:FOR007:   7.ATOM          2.695          0.000          0.000         -2.695 partial forces
-:FOR008:   8.ATOM          8.992          0.000          0.000         -8.992 partial forces
-:FOR009:   9.ATOM          4.829          0.000          0.000          4.829 partial forces
-:FOR010:  10.ATOM          0.700          0.000          0.000          0.700 partial forces
-:FOR011:  11.ATOM          1.853          0.000          0.000          1.853 partial forces
-:FOR012:  12.ATOM          3.342          1.869          2.770          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.744         22.074          0.000 partial forces
-:FCA002:   2.ATOM                       -50.619          4.329          0.000 partial forces
-:FCA003:   3.ATOM                         0.034         10.749          0.000 partial forces
-:FCA004:   4.ATOM                        -5.391         -3.649          0.000 partial forces
-:FCA005:   5.ATOM                         2.014          3.489          0.000 partial forces
-:FCA006:   6.ATOM                        17.208         29.805          0.000 partial forces
-:FCA007:   7.ATOM                        -2.695          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.496         -7.787          0.000 partial forces
-:FCA009:   9.ATOM                         4.829          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.350          0.606          0.000 partial forces
-:FCA011:  11.ATOM                         1.853          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.869          2.770          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.715888704    14.715888704     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.450185009   -24.896094128     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.039601278    10.768927342     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.225211165    -6.761530672     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.325720604     4.651441208     0.000000000 partial forces
-:FGL006:   6.ATOM                19.869834359    39.739668717     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.111530711    -1.555765355     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.191410133   -10.382820266     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.576572836     2.788286418     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.404159874     0.808319748     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.139525523     1.069762762     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.158536065     3.849400634     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE020: 20. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75687   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11957     0.19356
-                               V22  TOT/SRF=     1.25758    -1.00278
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12086    0.00000    0.00000       -1.12086    0.00000    0.00000
-              0.00000   -3.63602    0.00000        0.00000   -3.63602    0.00000
-              0.00000    0.00000    4.75687        0.00000    0.00000    4.75687
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52874
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22288   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92507    -1.05264
-                               V22  TOT/SRF=     0.36892    -0.09779
-                               V22M TOT/SRF=    -0.54403    -0.04464
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74252   -0.54403    0.00000       -0.45412    0.00000    0.00000
-             -0.54403   -1.48036    0.00000        0.00000   -1.76876    0.00000
-              0.00000    0.00000    2.22288        0.00000    0.00000    2.22288
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5301  0.0000
-                                     -0.5301  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59141
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31134   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00168    -1.00566
-                               V22  TOT/SRF=     0.54328    -0.00448
-                               V22M TOT/SRF=    -0.09185     0.02148
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61239   -0.09185    0.00000       -0.60468    0.00000    0.00000
-             -0.09185   -1.69895    0.00000        0.00000   -1.70666    0.00000
-              0.00000    0.00000    2.31134        0.00000    0.00000    2.31134
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47677
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70009   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33835    -0.99696
-                               V22  TOT/SRF=     0.03093    -0.01046
-                               V22M TOT/SRF=    -0.18109    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31911   -0.18109    0.00000       -1.16633    0.00000    0.00000
-             -0.18109   -1.38098    0.00000        0.00000   -1.53376    0.00000
-              0.00000    0.00000    2.70009        0.00000    0.00000    2.70009
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8437  0.0000
-                                     -0.8437  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13608
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63522   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21725     0.50196
-                               V22  TOT/SRF=     1.93244    -0.86200
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63522    0.00000    0.00000        2.63522    0.00000    0.00000
-              0.00000   -1.22966    0.00000        0.00000   -1.22966    0.00000
-              0.00000    0.00000   -1.40556        0.00000    0.00000   -1.40556
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06675
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90608   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16125     0.53925
-                               V22  TOT/SRF=     1.23563    -0.95272
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90608    0.00000    0.00000        1.90608    0.00000    0.00000
-              0.00000   -0.56518    0.00000        0.00000   -0.56518    0.00000
-              0.00000    0.00000   -1.34090        0.00000    0.00000   -1.34090
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40697
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77927   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21826     0.48674
-                               V22  TOT/SRF=     2.07591    -0.88578
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77927    0.00000    0.00000        2.77927    0.00000    0.00000
-              0.00000   -1.37254    0.00000        0.00000   -1.37254    0.00000
-              0.00000    0.00000   -1.40673        0.00000    0.00000   -1.40673
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01230
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91605   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30517     0.50417
-                               V22  TOT/SRF=     2.16251    -0.84687
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91605    0.00000    0.00000        2.91605    0.00000    0.00000
-              0.00000   -1.40897    0.00000        0.00000   -1.40897    0.00000
-              0.00000    0.00000   -1.50708        0.00000    0.00000   -1.50708
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03365
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66395   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09797     0.50143
-                               V22  TOT/SRF=     2.03004    -0.86343
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66395    0.00000    0.00000        2.66395    0.00000    0.00000
-              0.00000   -1.39612    0.00000        0.00000   -1.39612    0.00000
-              0.00000    0.00000   -1.26783        0.00000    0.00000   -1.26783
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04816
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81672   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22270     0.49597
-                               V22  TOT/SRF=     2.11080    -0.85692
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81672    0.00000    0.00000        2.81672    0.00000    0.00000
-              0.00000   -1.40487    0.00000        0.00000   -1.40487    0.00000
-              0.00000    0.00000   -1.41185        0.00000    0.00000   -1.41185
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90249   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29105     0.48535
-                               V22  TOT/SRF=     2.15710    -0.85544
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90249    0.00000    0.00000        2.90249    0.00000    0.00000
-              0.00000   -1.41171    0.00000        0.00000   -1.41171    0.00000
-              0.00000    0.00000   -1.49078        0.00000    0.00000   -1.49078
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02724
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61309   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26300    -1.00622
-                               V22  TOT/SRF=     0.02294     0.01016
-                               V22M TOT/SRF=    -0.04272     0.00484
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28360   -0.04272    0.00000       -1.25805    0.00000    0.00000
-             -0.04272   -1.32948    0.00000        0.00000   -1.35503    0.00000
-              0.00000    0.00000    2.61309        0.00000    0.00000    2.61309
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5981  0.0000
-                                     -0.5981  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03711
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38557   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06597    -1.02348
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19279    0.00000    0.00000       -1.19279    0.00000    0.00000
-              0.00000   -1.19279    0.00000        0.00000   -1.19279    0.00000
-              0.00000    0.00000    2.38557        0.00000    0.00000    2.38557
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.384334066      0.000000000      0.000000000   -188.384334066
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.433358412    -52.865124660    -16.677404461      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.267565133     35.237524213     14.923921352      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.869431406     -4.426760560    -17.312433963      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.170588329      0.000000000      0.000000000      9.170588329
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.024134376      0.000000000      0.000000000     48.024134376
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.062232464      0.000000000      0.000000000     -4.062232464
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.309185697      0.000000000      0.000000000    -15.309185697
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.395822655      0.000000000      0.000000000     11.395822655
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.052596917      0.000000000      0.000000000      1.052596917
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.321380561      0.000000000      0.000000000      6.321380561
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.615056693      5.105654384      6.939127836      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708436E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708436E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903938E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903938E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906970E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906970E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866825E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866825E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893998E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893998E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146288E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146288E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892869E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892869E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884149E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884149E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912209E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889787E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889787E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887205E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887205E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955108E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955108E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977285E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977285E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21214502   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69367   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83346  -2.69367  -1.13979 v5,v5c,v5x  -0.00878   0.12968  -0.13845
-:VZERY:v0,v0c,v0x  -0.17554   0.00000  -0.17554 v5,v5c,v5x  -0.17554   0.00000  -0.17554
-:VZERX:v0,v0c,v0x  -0.27564  -0.08304  -0.19260 v5,v5c,v5x  -0.12108   0.04148  -0.16256
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642586   -1.6011306   -1.6011306   -1.5964984   -1.5964984
-:EIG00006:      -1.5954901   -1.5630291   -1.4624657   -1.4616400   -1.4616400
-:EIG00011:      -1.4551404   -1.4551404   -1.4313624   -1.3947626   -1.3947626
-:EIG00016:      -1.3932283   -1.3867971   -1.3867971   -1.3284018   -1.2343960
-:EIG00021:      -1.2327711   -1.2327711   -1.2292150   -1.2292150   -1.1865914
-:EIG00026:      -1.1573137   -1.1570921   -1.1570921   -1.1370754   -1.1370754
-:EIG00031:      -1.0990353   -1.0580009   -1.0569352   -1.0569352   -1.0364423
-:EIG00036:      -1.0364423   -0.9591474   -0.8804750   -0.8804750   -0.8804081
-:EIG00041:      -0.8739244   -0.8739244   -0.8673466   -0.8658195   -0.8631766
-:EIG00046:      -0.8631766   -0.8283005   -0.8283005   -0.7741752   -0.7624530
- 
-:EIG00051:      -0.7586862   -0.7568398   -0.7568398   -0.7294112   -0.7294112
-:EIG00056:      -0.7132144   -0.6843994   -0.6843994   -0.6806159   -0.6806159
-:EIG00061:      -0.6803958   -0.6698281   -0.6688365   -0.6688365   -0.6653567
-:EIG00066:      -0.6653567   -0.6652763   -0.6650129   -0.6625915   -0.6625915
-:EIG00071:      -0.6467303   -0.5839975   -0.5839975   -0.5426889   -0.5360767
-:EIG00076:      -0.5360767   -0.5323292   -0.5256611   -0.5245001   -0.5245001
-:EIG00081:      -0.5217500   -0.5217500   -0.5117580   -0.4978933   -0.4566765
-:EIG00086:      -0.4566765   -0.4563018   -0.4548760   -0.4548760   -0.4335265
-:EIG00091:      -0.4335265   -0.3957173   -0.3075606   -0.3075606   -0.3072464
-:EIG00096:      -0.3058016   -0.3058016   -0.2210458   -0.1933366   -0.1933366
- 
-:EIG00101:      -0.1000759   -0.0985705   -0.0985705   -0.0907700   -0.0907700
-:EIG00106:      -0.0374217    0.0420736    0.0420736    0.0468534    0.0489705
-:EIG00111:       0.0525150    0.0525150    0.1019402    0.1090074    0.1092683
-:EIG00116:       0.1410760    0.1411322    0.1411322    0.1441448    0.1441448
-:EIG00121:       0.1535094    0.1722824    0.1793008    0.1793008    0.1855739
-:EIG00126:       0.1855739    0.1885976    0.1974994    0.1983946    0.1983946
-:EIG00131:       0.2002133    0.2002133    0.2011571    0.2035725    0.2063963
-:EIG00136:       0.2063963    0.2069006    0.2069006    0.2086654    0.2133138
-:EIG00141:       0.2815660    0.2824542    0.2845321    0.2845321    0.2852356
-:EIG00146:       0.2852356    0.3066594    0.3077440    0.3077440    0.3099736
- 
-:EIG00151:       0.3099736    0.3129845    0.3251673    0.3308017    0.3313953
-:EIG00156:       0.3313953    0.3332518    0.3332518    0.3383186    0.3393460
-:EIG00161:       0.3393460    0.3401966    0.3431501    0.3466136    0.3466136
-:EIG00166:       0.3669748    0.3868785    0.3893486    0.3893486    0.3894666
-:EIG00171:       0.3897007    0.3897007    0.3926172    0.3995606    0.3995606
-:EIG00176:       0.4006824    0.4006824    0.4008912    0.4025065    0.4059528
-:EIG00181:       0.4059528    0.4065040    0.4100536    0.4100536    0.4247977
-:EIG00186:       0.4263406    0.4263406    0.4281494    0.4281494    0.4285526
-:EIG00191:       0.4338997    0.4338997    0.4344707    0.4344707    0.4347776
-:EIG00196:       0.4389716    0.4419481    0.4501414    0.4501414    0.4618834
- 
-:EIG00201:       0.4618834    0.4654913    0.4654913    0.4656377    0.4730496
-:EIG00206:       0.4730496    0.4737116    0.4738662    0.4738662    0.4747527
-:EIG00211:       0.4807041    0.4824600    0.4824600    0.4851846    0.4851846
-:EIG00216:       0.4874766    0.4876156    0.4876156    0.4880452    0.4880452
-:EIG00221:       0.4882125    0.4884234    0.4956909    0.4973695    0.4973695
-:EIG00226:       0.4988434    0.4988434    0.4990162    0.5005217    0.5005217
-:EIG00231:       0.5018451    0.5022810    0.5022810    0.5060744    0.5570917
-:EIG00236:       0.5689923    0.5711376    0.5714388    0.5714388    0.5721043
-:EIG00241:       0.5721043    0.5939471    0.5968233    0.5972461    0.5972461
-:EIG00246:       0.5987033    0.5987033    0.5997010    0.6014318    0.6014318
- 
-:EIG00251:       0.6051998    0.6051998    0.6056663    0.6067104    0.6070710
-:EIG00256:       0.6185609    0.6185609    0.6191692    0.6193701    0.6193728
-:EIG00261:       0.6193728    0.6241605    0.6264967    0.6264967    0.6307723
-:EIG00266:       0.6312141    0.6312141    0.6325379    0.6358386    0.6358386
-:EIG00271:       0.6460340    0.6473818    0.6473818    0.6507216    0.6507216
-:EIG00276:       0.6509405    0.6522910    0.6522910    0.6663322    0.6746163
-:EIG00281:       0.6746163    0.6750567    0.6750567    0.6752697    0.6760413
-:EIG00286:       0.6818884    0.6870659    0.6870659    0.6882146    0.6882146
-:EIG00291:       0.6890468    0.6895890    0.6895890    0.6921216    0.6935200
-:EIG00296:       0.6935200    0.6956815    0.7000861    0.7002224    0.7007782
- 
-:EIG00301:       0.7012380    0.7012380    0.7022440    0.7022440    0.7060562
-:EIG00306:       0.7122703    0.7133226    0.7133226    0.7144535    0.7144535
-:EIG00311:       0.7144548    0.7173643    0.7173643    0.7176792    0.7181400
-:EIG00316:       0.7181400    0.7185995    0.7185995    0.7246516    0.7667744
-:EIG00321:       0.7677237    0.7677237    0.7683829    0.7690302    0.7690302
-:EIG00326:       0.7747965    0.7750145    0.7768635    0.7768635    0.7781081
-:EIG00331:       0.7781081    0.7784860    0.7841605    0.7869955    0.7876018
-:EIG00336:       0.7876018    0.7878482    0.7878482    0.7886021    0.7886021
-:EIG00341:       0.7888123    0.7893858    0.7894799    0.7894799    0.7995730
-:EIG00346:       0.8076370    0.8081788    0.8081788    0.8086367    0.8086367
- 
-:EIG00351:       0.8090595    0.8096174    0.8096174    0.8103841    0.8114731
-:EIG00356:       0.8114731    0.8145114    0.8145114    0.8365123    0.8549903
-:EIG00361:       0.8588309    0.8588309    0.8625438    0.8625438    0.8631603
-:EIG00366:       0.8633266    0.8633266    0.8633806    0.8650477    0.8650477
-:EIG00371:       0.8691125    0.8691125    0.8694050    0.8719412    0.8757925
-:EIG00376:       0.8757925    0.8768869    0.8768869    0.8776891    0.8778721
-:EIG00381:       0.8781905    0.8800050    0.8805032    0.8805032    0.8820055
-:EIG00386:       0.8825253    0.8825253    0.9019868    0.9019868    0.9027954
-:EIG00391:       0.9027954    0.9029719    0.9029719    0.9032908    0.9038078
-:EIG00396:       0.9046914    0.9052315    0.9052315    0.9067997    0.9078801
- 
-:EIG00401:       0.9088663    0.9088663    0.9109498    0.9109498    0.9114272
-:EIG00406:       0.9208922    0.9208922    0.9222577    0.9276347    0.9276347
-:EIG00411:       0.9281972    0.9292566    0.9292566    0.9510316    0.9574436
-:EIG00416:       0.9574436    0.9582588    0.9584565    0.9586891    0.9586891
-:EIG00421:       0.9603857    0.9603857    0.9630075    0.9698741    0.9698741
-:EIG00426:       0.9799648    0.9802763    0.9802763    0.9808539    0.9832295
-:EIG00431:       0.9832295    0.9936037    0.9953304    0.9963068    0.9963606
-:EIG00436:       0.9963606    0.9974990    0.9974990    0.9976673    0.9993956
-:EIG00441:       0.9993956    1.0017393    1.0017393    1.0039078    1.0114153
-:EIG00446:       1.0114153    1.0115395    1.0134177    1.0134177    1.0161518
- 
-:EIG00451:       1.0220447    1.0220447    1.0239712    1.0265639    1.0325421
-:EIG00456:       1.0325421    1.0330519    1.0330519    1.0352795    1.0352919
-:EIG00461:       1.0352919    1.0361817    1.0373342    1.0412071    1.0412071
-:EIG00466:       1.0464870    1.0464870    1.0496621    1.0578530    1.0610211
-:EIG00471:       1.0611603    1.0611603    1.0623607    1.0623607    1.0642917
-:EIG00476:       1.0642917    1.0643098    1.0713192    1.0713192    1.0803174
-:EIG00481:       1.0975900    1.1298147    1.1298147    1.1298297    1.1339609
-:EIG00486:       1.1339609    1.1492609    1.1526465    1.1526465    1.1557801
-:EIG00491:       1.1563374    1.1563374    1.1574793    1.1585167    1.1585167
-:EIG00496:       1.1594357    1.1594357    1.1662453    1.1754639    1.1821512
- 
-:EIG00501:       1.1839670    1.1839670    1.1847000    1.1848041    1.1848041
-:EIG00506:       1.1884581    1.1937310    1.1995631    1.1995631    1.2014375
-:EIG00511:       1.2040116    1.2040116    1.2081528    1.2081528    1.2093219
-:EIG00516:       1.2093219    1.2093244    1.2119454    1.2123112    1.2132840
-:EIG00521:       1.2132840    1.2146708    1.2147782    1.2147782    1.2151015
-:EIG00526:       1.2151015    1.2165346    1.2165346    1.2184131    1.2231708
-:EIG00531:       1.2231708    1.2236908    1.2239250    1.2272268    1.2273271
-:EIG00536:       1.2273271    1.2285203    1.2285203    1.2309792    1.2378804
-:EIG00541:       1.2378804    1.2391358    1.2402378    1.2404290    1.2404290
-:EIG00546:       1.2404946    1.2410260    1.2410260    1.2412058    1.2412058
- 
-:EIG00551:       1.2415737    1.2432972    1.2435514    1.2435514    1.2509716
-:EIG00556:       1.2509716    1.2545110    1.2587887    1.2713512    1.2713512
-:EIG00561:       1.2729044    1.2739545    1.2739545    1.2773330    1.2779539
-:EIG00566:       1.2779539    1.2798073    1.2808146    1.2808146    1.2818329
-:EIG00571:       1.2949278    1.2949430    1.2977323    1.2977323    1.2998478
-:EIG00576:       1.2998478    1.3016202    1.3016202    1.3032419    1.3155296
-:EIG00581:       1.3159631    1.3159631    1.3170128    1.3196996    1.3196996
-:EIG00586:       1.3226080    1.3226080    1.3242534    1.3242534    1.3248955
-:EIG00591:       1.3262828    1.3270943    1.3270943    1.3311856    1.3340935
-:EIG00596:       1.3361963    1.3361963    1.3474204    1.3481787    1.3481958
- 
-:EIG00601:       1.3481958    1.3488653    1.3488653    1.3496215    1.3496215
-:EIG00606:       1.3501461    1.3501461    1.3510725    1.3510725    1.3513409
-:EIG00611:       1.3584483    1.3584483    1.3587037    1.3607477    1.3622417
-:EIG00616:       1.3622417    1.3632008    1.3645366    1.3707498    1.3707498
-:EIG00621:       1.3710770    1.3719832    1.3719832    1.3731071    1.3731071
-:EIG00626:       1.3741619    1.3758852    1.3758852    1.3763902    1.3765786
-:EIG00631:       1.3783480    1.3783480    1.3792532    1.3818612    1.3819362
-:EIG00636:       1.3819362    1.3838873    1.3838873    1.3845141    1.3845141
-:EIG00641:       1.3847883    1.3847883    1.3847955    1.3850064    1.3902542
-:EIG00646:       1.3963688    1.3963688    1.3970247    1.4167161    1.4171531
- 
-:EIG00651:       1.4171531    1.4173967    1.4201047    1.4264680    1.4264680
-:EIG00656:       1.4274306    1.4274306    1.4320713    1.4320713    1.4327044
-:EIG00661:       1.4346060    1.4346060    1.4351444    1.4351444    1.4357091
-:EIG00666:       1.4369566    1.4373861    1.4422140    1.4445143    1.4445143
-:EIG00671:       1.4471566    1.4510001    1.4510001    1.4516823    1.4516823
-:EIG00676:       1.4530466    1.4530466    1.4531578    1.4618454    1.4618454
-:EIG00681:       1.4628887    1.4651217    1.4696279    1.4696279    1.4718160
-:EIG00686:       1.4735303    1.4735303    1.4738677    1.4738677    1.4741093
-:EIG00691:       1.4754487    1.4800125    1.4800125    1.4806644    1.4902082
-:EIG00696:       1.4905689    1.4905689    1.4926415    1.4926415    1.4963272
- 
-:EIG00701:       1.4963272    1.4964278    1.4983248    1.5021770    1.5021770
-:EIG00706:       1.5040466    1.5040466    1.5046771    1.5048807    1.5056156
-:EIG00711:       1.5056156    1.5066247    1.5066247    1.5067758    1.5071060
-:EIG00716:       1.5071060    1.5072870    1.5244739    1.5244739    1.5257591
-:EIG00721:       1.5261872    1.5261872    1.5265526    1.5277390    1.5277390
-:EIG00726:       1.5297948    1.5415939    1.5415939    1.5425977    1.5471689
-:EIG00731:       1.5551286    1.5551286    1.5551556    1.5567168    1.5567168
-:EIG00736:       1.5575951    1.5592338    1.5692830    1.5692830    1.5725450
-:EIG00741:       1.5725450    1.5748546    1.5748546    1.5761954    1.5769681
-:EIG00746:       1.5769681    1.5771688    1.5775657    1.5775657    1.5775888
- 
-:EIG00751:       1.5819224    1.5826641    1.5845862    1.5845862    1.5846538
-:EIG00756:       1.5861277    1.5861277    1.5886375    1.5964512    1.6006373
-:EIG00761:       1.6006373    1.6038307    1.6038307    1.6040474    1.6051821
-:EIG00766:       1.6052050    1.6052050    1.6066364    1.6091505    1.6091505
-:EIG00771:       1.6098464    1.6098464    1.6106492    1.6166760    1.6182721
-:EIG00776:       1.6182721    1.6292610    1.6348849    1.6348849    1.6392673
-:EIG00781:       1.6392673    1.6399049    1.6402225    1.6421747    1.6421747
-:EIG00786:       1.6482558    1.6482558    1.6482869    1.6491051    1.6504953
-:EIG00791:       1.6504953    1.6511634    1.6515834    1.6515834    1.6528353
-:EIG00796:       1.6532853    1.6532853    1.6538447    1.6538447    1.6548344
- 
-:EIG00801:       1.6591229    1.6600363    1.6600363    1.6613811    1.6613811
-:EIG00806:       1.6622857    1.6625892    1.6625892    1.6630239    1.6639714
-:EIG00811:       1.6639714    1.6647212    1.6647212    1.6647659    1.6679551
-:EIG00816:       1.6718866    1.6767578    1.6767578    1.6791047    1.6924091
-:EIG00821:       1.6962399    1.6977033    1.6977033    1.6977379    1.6977379
-:EIG00826:       1.6991843    1.6991843    1.7017531    1.7017531    1.7032904
-:EIG00831:       1.7045729    1.7240527    1.7254440    1.7254440    1.7258993
-:EIG00836:       1.7258993    1.7297131    1.7385730    1.7553972    1.7554996
-:EIG00841:       1.7554996    1.7562157    1.7562157    1.7579064    1.7579064
-:EIG00846:       1.7581407    1.7596368    1.7596368    1.7604997    1.7604997
- 
-:EIG00851:       1.7608819    1.7635971    1.7686020    1.7686020    1.7706732
-:EIG00856:       1.7716129    1.7716129    1.7744159    1.7760770    1.7760770
-:EIG00861:       1.7808583    1.7863255    1.7867666    1.7869793    1.7869793
-:EIG00866:       1.7870028    1.7870028    1.7880566    1.7887978    1.7887978
-:EIG00871:       1.7888482    1.7889679    1.7889679    1.7904274    1.7904274
-:EIG00876:       1.7942452    1.7942452    1.7952701    1.7952701    1.7967362
-:EIG00881:       1.7972769    1.8009871    1.8016269    1.8016269    1.8074839
-:EIG00886:       1.8119725    1.8288022    1.8289494    1.8289494    1.8296084
-:EIG00891:       1.8296084    1.8332088    1.8372158    1.8372158    1.8378299
-:EIG00896:       1.8392612    1.8392612    1.8448242    1.8448242    1.8454925
- 
-:EIG00901:       1.8490855    1.8527346    1.8527346    1.8584849    1.8623343
-:EIG00906:       1.8623343    1.8683132    1.8683132    1.8710008    1.8715362
-:EIG00911:       1.8716648    1.8716648    1.8727514    1.8727514    1.8814933
-:EIG00916:       1.8866725    1.8866725    1.8894010    1.8895316    1.8895316
-:EIG00921:       1.8933611    1.8960027    1.8960027    1.9015737    1.9015737
-:EIG00926:       1.9030133    1.9034632    1.9034632    1.9037919    1.9040528
-:EIG00931:       1.9040528    1.9058216    1.9066402    1.9102877    1.9109351
-:EIG00936:       1.9109351    1.9215811    1.9215811    1.9241651    1.9250014
-:EIG00941:       1.9251181    1.9251181    1.9256253    1.9256253    1.9280530
-:EIG00946:       1.9280530    1.9286089    1.9312860    1.9395433    1.9395433
- 
-:EIG00951:       1.9396162    1.9409449    1.9409449    1.9445509    1.9445509
-:EIG00956:       1.9459537    1.9472042    1.9472042    1.9473804    1.9489134
-:EIG00961:       1.9527306    1.9527306    1.9534304    1.9535148    1.9535148
-:EIG00966:       1.9560454    1.9561088    1.9561088    1.9573247    1.9576905
-:EIG00971:       1.9577340    1.9577340    1.9604123    1.9624280    1.9635248
-:EIG00976:       1.9635248    1.9653732    1.9657998    1.9657998    1.9677231
-:EIG00981:       1.9680687    1.9680687    1.9697005    1.9700050    1.9700050
-:EIG00986:       1.9706271    1.9713504    1.9713504    1.9742572    1.9742572
-:EIG00991:       1.9744983    1.9744983    1.9763700    1.9765121    1.9765121
-:EIG00996:       1.9809750    1.9817859    1.9888374    1.9888374    1.9920863
- 
-:EIG01001:       1.9962065    1.9962065    1.9979195    1.9979195    2.0090187
-:EIG01006:       2.0090187    2.0091175    2.0094160    2.0181445    2.0215857
-:EIG01011:       2.0217139    2.0217139    2.0223237    2.0232020    2.0232020
-:EIG01016:       2.0235180    2.0247372    2.0247372    2.0263963    2.0263963
-:EIG01021:       2.0349599    2.0451537    2.0451537    2.0465430    2.0475943
-:EIG01026:       2.0476582    2.0476582    2.0481179    2.0486415    2.0487000
-:EIG01031:       2.0487000    2.0507538    2.0507538    2.0514063    2.0530057
-:EIG01036:       2.0530057    2.0545850    2.0545850    2.0586280    2.0586280
-:EIG01041:       2.0588017    2.0612078    2.0613742    2.0613742    2.0623510
-:EIG01046:       2.0623510    2.0645267    2.0648692    2.0649192    2.0649192
- 
-:EIG01051:       2.0714325    2.0724110    2.0724110    2.0737305    2.0741793
-:EIG01056:       2.0741793    2.0919613    2.0935062    2.0935062    2.0969247
-:EIG01061:       2.0995473    2.0995473    2.1067388    2.1085525    2.1085525
-:EIG01066:       2.1093157    2.1102159    2.1102159    2.1103330    2.1111655
-:EIG01071:       2.1117088    2.1117088    2.1158196    2.1158196    2.1165043
-:EIG01076:       2.1171238    2.1171238    2.1174482    2.1174482    2.1180696
-:EIG01081:       2.1212122    2.1218538    2.1218538    2.1230238    2.1230238
-:EIG01086:       2.1231209    2.1275952    2.1400412    2.1400412    2.1503715
-:EIG01091:       2.1503715    2.1509607    2.1517960    2.1517960    2.1535598
-:EIG01096:       2.1536077    2.1539184    2.1567363    2.1567363    2.1590379
- 
-:EIG01101:       2.1590379    2.1597088    2.1620369    2.1620369    2.1627522
-:EIG01106:       2.1627522    2.1629012    2.1631978    2.1631978    2.1633513
-:EIG01111:       2.1636632    2.1650131    2.1650131    2.1654438    2.1654438
-:EIG01116:       2.1697596    2.1701276    2.1703548    2.1703548    2.1704976
-:EIG01121:       2.1722102    2.1722102    2.1757846    2.1763279    2.1763279
-:EIG01126:       2.1820960    2.1838800    2.1838800    2.1844676    2.1854483
-:EIG01131:       2.1858847    2.1863770    2.1863770    2.1863831    2.1863831
-:EIG01136:       2.1871793    2.1871793    2.1876404    2.1876404    2.1904938
-:EIG01141:       2.1910286    2.1929045    2.1929045    2.1980440    2.2000163
-:EIG01146:       2.2004305    2.2004305    2.2018679    2.2018679    2.2023796
- 
-:EIG01151:       2.2067544    2.2079081    2.2079081    2.2084780    2.2087581
-:EIG01156:       2.2087581    2.2088790    2.2088790    2.2099221    2.2099221
-:EIG01161:       2.2100756    2.2112076    2.2116643    2.2116643    2.2121102
-:EIG01166:       2.2126594    2.2137155    2.2137155    2.2151171    2.2164201
-:EIG01171:       2.2167754    2.2167754    2.2182103    2.2182103    2.2199854
-:EIG01176:       2.2203497    2.2203497    2.2207549    2.2207549    2.2211057
-:EIG01181:       2.2215677    2.2215677    2.2223075    2.2223075    2.2232067
-:EIG01186:       2.2246864    2.2252794    2.2252794    2.2287155    2.2305522
-:EIG01191:       2.2430399    2.2432511    2.2432511    2.2432857    2.2432857
-:EIG01196:       2.2446764    2.2447378    2.2447378    2.2486922    2.2486922
- 
-:EIG01201:       2.2491640    2.2528867    2.2528867    2.2541665    2.2557640
-:EIG01206:       2.2557640    2.2565916    2.2576958    2.2602740    2.2602740
-:EIG01211:       2.2717223    2.2717223    2.2720696    2.2740226    2.2740226
-:EIG01216:       2.2746186    2.2927461    2.3050525    2.3050525    2.3063262
-:EIG01221:       2.3104249    2.3104249    2.3369485    2.3409953    2.3409953
-:EIG01226:       2.3436321    2.3436321    2.3442817    2.3464717    2.3483988
-:EIG01231:       2.3489143    2.3489143    2.3504773    2.3510538    2.3510538
-:EIG01236:       2.3548370    2.3561615    2.3561615    2.3567663    2.3567663
-:EIG01241:       2.3607823    2.3788588    2.3788588    2.3790995    2.3810356
-:EIG01246:       2.3810356    2.3864927    2.3947457    2.3947457    2.3948536
- 
-:EIG01251:       2.3956369    2.3956369    2.3970714    2.3970714    2.3972860
-:EIG01256:       2.3984627    2.3985756    2.3993007    2.3993007    2.3995753
-:EIG01261:       2.3996632    2.3996632    2.4021065    2.4021065    2.4045843
-:EIG01266:       2.4045843    2.4097372    2.4097372    2.4099333    2.4127444
-:EIG01271:       2.4128640    2.4128640    2.4133096    2.4135293    2.4135293
-:EIG01276:       2.4143328    2.4159527    2.4161128    2.4161128    2.4175935
-:EIG01281:       2.4179349    2.4179349    2.4186248    2.4186248    2.4198045
-:EIG01286:       2.4198045    2.4203817    2.4207581    2.4207581    2.4214231
-:EIG01291:       2.4214231    2.4232758    2.4244381    2.4276708    2.4276708
-:EIG01296:       2.4311992    2.4360375    2.4398363    2.4404013    2.4404013
- 
-:EIG01301:       2.4406172    2.4422870    2.4422870    2.4424924    2.4424924
-:EIG01306:       2.4430205    2.4430205    2.4446066    2.4510291    2.4510291
-:EIG01311:       2.4519620    2.4520171    2.4520171    2.4542552    2.4556475
-:EIG01316:       2.4556475    2.4606640    2.4620388    2.4620388    2.4621117
-:EIG01321:       2.4672040    2.4679342    2.4679342    2.4689863    2.4689863
-:EIG01326:       2.4697258    2.4713381    2.4713381    2.4727335    2.4729877
-:EIG01331:       2.4729877    2.4752645    2.4752645    2.4781211    2.4804780
-:EIG01336:       2.4830262    2.4830262    2.4839347    2.4889585    2.4906453
-:EIG01341:       2.4906453    2.4912114    2.4912114    2.4971532
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454876   -0.398932  2.00000000
-:BAN00090:  90   -0.437539   -0.396873  2.00000000
-:BAN00091:  91   -0.433526   -0.390936  2.00000000
-:BAN00092:  92   -0.395717   -0.369691  2.00000000
-:BAN00093:  93   -0.383137   -0.307561  2.00000000
-:BAN00094:  94   -0.382619   -0.307561  2.00000000
-:BAN00095:  95   -0.375946   -0.307246  2.00000000
-:BAN00096:  96   -0.340180   -0.299893  2.00000000
-:BAN00097:  97   -0.305802   -0.268418  2.00000000
-:BAN00098:  98   -0.221725   -0.204582  1.89904687
-:BAN00099:  99   -0.205095   -0.193337  0.10095313
-:BAN00100: 100   -0.197512   -0.193337  0.00000000
-:BAN00101: 101   -0.156391   -0.100076  0.00000000
-:BAN00102: 102   -0.099429   -0.071639  0.00000000
-:BAN00103: 103   -0.098570   -0.058615  0.00000000
-:BAN00104: 104   -0.090770   -0.043043  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050515434
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827917
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1460 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1460 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45452    -5.10301     4.64851       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970070
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53598    -0.50727    -2.55092     4.08689       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970607
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4827 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7635    0.0041 -0.8566
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48465    -0.12202    -2.64767     4.13230       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981025
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21180    -0.19175    -2.30301     4.51478       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980961
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7222    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46461    -2.13428    -2.33035       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992274
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83871    -1.52032    -2.31838       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987351
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61767    -2.31744    -2.30022       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982034
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72890    -2.29373    -2.43516       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983014
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49719    -2.31445    -2.18275       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983663
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62937    -2.30987    -2.31951       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982650
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71161    -2.32207    -2.38955       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984897
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21597    -0.05206    -2.23966     4.45565       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986245
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244629      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.877495711
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.927394704      0.000000000      0.000000000    162.927394704
-
-:1S 001: 1S                 -19.801440672 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.216820180      2.310574812     21.090630682      0.000000000
-
-:1S 002: 1S                 -19.739652839 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.484081189    -35.237201098     -4.178477788      0.000000000
-
-:1S 003: 1S                 -19.734651231 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.696422336     -0.947967403     13.663577226      0.000000000
-
-:1S 004: 1S                 -19.721524344 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.159449182      0.000000000      0.000000000     -5.159449182
-
-:1S 005: 1S                 -19.719918381 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.598267007      0.000000000      0.000000000    -13.598267007
-
-:1S 006: 1S                 -19.705264779 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.362029494      0.000000000      0.000000000      1.362029494
-
-:1S 007: 1S                 -19.720612634 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.291351706      0.000000000      0.000000000      6.291351706
-
-:1S 008: 1S                 -19.714710875 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.567594365      0.000000000      0.000000000     -6.567594365
-
-:1S 009: 1S                 -19.718060993 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.347344432      0.000000000      0.000000000     -0.347344432
-
-:1S 010: 1S                 -19.718077584 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.482765426      0.000000000      0.000000000     -4.482765426
-
-:1S 011: 1S                 -19.711720960 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280389791     -3.250995424     -4.160954830      0.000000000
-
-:1S 012: 1S                 -19.710578310 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700856679 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.777976        0.000000      122.811115      127.589091
-:RTO002:   2        4.611192        0.000000      122.765179      127.376371
-:RTO003:   3        4.610192        0.000000      122.763695      127.373887
-:RTO004:   4        4.607469        0.000000      122.759042      127.366511
-:RTO005:   5        4.605652        0.000000      122.758794      127.364445
-:RTO006:   6        4.606501        0.000000      122.752340      127.358841
-:RTO007:   7        4.610177        0.000000      122.755726      127.365904
-:RTO008:   8        4.610599        0.000000      122.758568      127.369167
-:RTO009:   9        4.604284        0.000000      122.757795      127.362079
-:RTO010:  10        4.607961        0.000000      122.757653      127.365614
-:RTO011:  11        4.610053        0.000000      122.758163      127.368216
-:RTO012:  12        4.601884        0.000000      122.756917      127.358801
-:RTO013:  13        4.590487        0.000000      122.756825      127.347312
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4145709
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8276764
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698240
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703616
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807802
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807164
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920277
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871035
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817877
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827681
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834153
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824042
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846506
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859985
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333750
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216962
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693123
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704485
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808204
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813123
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928059
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872481
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819470
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834388
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835766
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825779
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853886
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869980
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072076
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006096
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001715
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000639
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007163
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009331
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001689
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001839
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008014
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001875
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0002014
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008807
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011931
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072076 for atom    1 spin 1)      0.0008724
-:BIG check (qbig,qrms,qtot)    0.240D-02   0.132D-02   0.872D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          19        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70135 DISTAN  1.085E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.706E-02 % 
- Step History
- 1  2.0000E-01  1.7809E+00  2.0308E-01  1.0000E+00
- 2  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 3  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 4  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 5  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 6  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 7  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 8  1.5691E-01  9.6394E-01  1.3758E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   11
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.158496E+00   0.000000E+00   8.638659E-01   6.359159E+00   8.148903E+00   0.000000E+00
-   2   6.783439E-01   0.000000E+00   4.871095E-02   1.283217E+00   2.295063E+00   0.000000E+00
-   3   1.238869E-01   0.000000E+00   7.543354E-01   2.697081E-01   3.916885E-01   0.000000E+00
-   4   3.853426E-03   0.000000E+00   2.566764E-02   7.701152E-02   1.193850E-01   0.000000E+00
-   5   1.761768E-03   0.000000E+00   1.789030E-02   9.295381E-03   1.012038E-02   0.000000E+00
-   6  -1.555744E-05   3.900778E-05  -3.858586E-03   1.179666E-03   5.691952E-04   2.136329E-04
-   7  -1.555744E-05  -3.900778E-05   6.606801E-01   4.082386E-04   5.691952E-04  -2.136329E-04
-   8   1.606065E-05   0.000000E+00   5.990354E-01   2.142063E-05   2.821044E-05   0.000000E+00
- 
-:INFO : <Y>/<S>   0.175D+01  0.295D+01
-:INFO :   Ratio Explained   7.924E-06
-Expected diagonalization  9.4522E-05  2.5000E-04
-:INFO :  Singular value   8.323E+00 Weight   1.000E+00 Projections   9.438E-04  2.607E-02
-:INFO :  Singular value   2.301E+00 Weight   1.000E+00 Projections  -9.669E-03 -1.391E-02
-:INFO :  Singular value   3.962E-01 Weight   1.000E+00 Projections  -1.646E-03 -9.065E-04
-:INFO :  Singular value   1.169E-01 Weight   1.000E+00 Projections   7.425E-03 -1.470E-02
-:INFO :  Singular value   1.003E-02 Weight   9.994E-01 Projections   3.425E-02  1.128E-03
-:INFO :  Singular value   8.347E-04 Weight   9.177E-01 Projections   3.781E-02 -6.112E-03
-:INFO :  Singular value   4.576E-04 Weight   7.702E-01 Projections  -1.287E-03 -4.034E-02
-:INFO :  Singular value   2.715E-05 Weight   1.166E-02 Projections   9.038E-04 -1.062E-03
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   134.45  2.403E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     1.10  3.760E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy    -0.70
-:INFO :  Bounds         0.159D+00  0.200D+00  0.107D+02  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.72 RED 0.970 PRED 0.014 NEXT 0.014 COND 1.03E+00
-:INFOA :   Angle     MSEC  to MSR1 Full      13.95
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.297E-04 |PRATT|= 4.956E-02 ANGLE=  38.9 DEGREES
-:DIRQ :  |MSR1|= 3.305E-04 |PRATT|= 4.981E-02 ANGLE=  33.9 DEGREES
-:DIR  :  |MSR1|= 4.668E-04 |PRATT|= 7.026E-02 ANGLE=  36.4 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333351
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217066
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693158
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704479
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808214
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813106
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928056
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872492
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819483
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834371
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835770
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825782
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853870
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869948
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707605
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.457          0.000          0.000        -25.457 partial forces
-:FOR002:   2.ATOM         50.747        -50.555          4.413          0.000 partial forces
-:FOR003:   3.ATOM         10.745          0.000         10.745          0.000 partial forces
-:FOR004:   4.ATOM          6.496         -5.375         -3.649          0.000 partial forces
-:FOR005:   5.ATOM          4.011          0.000          0.000          4.011 partial forces
-:FOR006:   6.ATOM         34.426          0.000          0.000         34.426 partial forces
-:FOR007:   7.ATOM          2.700          0.000          0.000         -2.700 partial forces
-:FOR008:   8.ATOM          9.018          0.000          0.000         -9.018 partial forces
-:FOR009:   9.ATOM          4.828          0.000          0.000          4.828 partial forces
-:FOR010:  10.ATOM          0.705          0.000          0.000          0.705 partial forces
-:FOR011:  11.ATOM          1.839          0.000          0.000          1.839 partial forces
-:FOR012:  12.ATOM          3.340          1.855          2.778          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.728         22.046          0.000 partial forces
-:FCA002:   2.ATOM                       -50.555          4.413          0.000 partial forces
-:FCA003:   3.ATOM                         0.000         10.745          0.000 partial forces
-:FCA004:   4.ATOM                        -5.375         -3.649          0.000 partial forces
-:FCA005:   5.ATOM                         2.006          3.474          0.000 partial forces
-:FCA006:   6.ATOM                        17.213         29.814          0.000 partial forces
-:FCA007:   7.ATOM                        -2.700          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.509         -7.810          0.000 partial forces
-:FCA009:   9.ATOM                         4.828          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.353          0.611          0.000 partial forces
-:FCA011:  11.ATOM                         1.839          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.855          2.778          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.697570793    14.697570793     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.375365927   -24.774456743     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.000373101    10.745630115     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.206201273    -6.751957373     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.315832266     4.631664533     0.000000000 partial forces
-:FGL006:   6.ATOM                19.875783793    39.751567585     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.117925823    -1.558962912     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.206448882   -10.412897764     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.575157806     2.787578903     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.407177712     0.814355424     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.123049886     1.061524943     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.141575700     3.848960856     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE021: 21. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75483   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11780     0.19339
-                               V22  TOT/SRF=     1.25824    -1.00270
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11917    0.00000    0.00000       -1.11917    0.00000    0.00000
-              0.00000   -3.63566    0.00000        0.00000   -3.63566    0.00000
-              0.00000    0.00000    4.75483        0.00000    0.00000    4.75483
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52925
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22311   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92527    -1.05260
-                               V22  TOT/SRF=     0.36894    -0.09778
-                               V22M TOT/SRF=    -0.54383    -0.04462
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74262   -0.54383    0.00000       -0.45439    0.00000    0.00000
-             -0.54383   -1.48049    0.00000        0.00000   -1.76872    0.00000
-              0.00000    0.00000    2.22311        0.00000    0.00000    2.22311
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5300  0.0000
-                                     -0.5300  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59121
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31171   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00200    -1.00562
-                               V22  TOT/SRF=     0.54310    -0.00450
-                               V22M TOT/SRF=    -0.09185     0.02148
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61275   -0.09185    0.00000       -0.60504    0.00000    0.00000
-             -0.09185   -1.69896    0.00000        0.00000   -1.70667    0.00000
-              0.00000    0.00000    2.31171        0.00000    0.00000    2.31171
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47654
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70016   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33841    -0.99694
-                               V22  TOT/SRF=     0.03094    -0.01046
-                               V22M TOT/SRF=    -0.18104    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31914   -0.18104    0.00000       -1.16642    0.00000    0.00000
-             -0.18104   -1.38102    0.00000        0.00000   -1.53374    0.00000
-              0.00000    0.00000    2.70016        0.00000    0.00000    2.70016
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13604
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63547   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21734     0.50195
-                               V22  TOT/SRF=     1.93264    -0.86197
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63547    0.00000    0.00000        2.63547    0.00000    0.00000
-              0.00000   -1.22980    0.00000        0.00000   -1.22980    0.00000
-              0.00000    0.00000   -1.40567        0.00000    0.00000   -1.40567
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06673
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90657   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16135     0.53923
-                               V22  TOT/SRF=     1.23607    -0.95267
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90657    0.00000    0.00000        1.90657    0.00000    0.00000
-              0.00000   -0.56556    0.00000        0.00000   -0.56556    0.00000
-              0.00000    0.00000   -1.34102        0.00000    0.00000   -1.34102
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40673
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77930   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21825     0.48674
-                               V22  TOT/SRF=     2.07594    -0.88577
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77930    0.00000    0.00000        2.77930    0.00000    0.00000
-              0.00000   -1.37258    0.00000        0.00000   -1.37258    0.00000
-              0.00000    0.00000   -1.40672        0.00000    0.00000   -1.40672
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01228
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91609   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30521     0.50416
-                               V22  TOT/SRF=     2.16252    -0.84686
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91609    0.00000    0.00000        2.91609    0.00000    0.00000
-              0.00000   -1.40895    0.00000        0.00000   -1.40895    0.00000
-              0.00000    0.00000   -1.50713        0.00000    0.00000   -1.50713
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03367
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66422   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09811     0.50141
-                               V22  TOT/SRF=     2.03022    -0.86341
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66422    0.00000    0.00000        2.66422    0.00000    0.00000
-              0.00000   -1.39623    0.00000        0.00000   -1.39623    0.00000
-              0.00000    0.00000   -1.26799        0.00000    0.00000   -1.26799
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04813
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81672   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22269     0.49597
-                               V22  TOT/SRF=     2.11080    -0.85691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81672    0.00000    0.00000        2.81672    0.00000    0.00000
-              0.00000   -1.40487    0.00000        0.00000   -1.40487    0.00000
-              0.00000    0.00000   -1.41185        0.00000    0.00000   -1.41185
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90252   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29105     0.48535
-                               V22  TOT/SRF=     2.15713    -0.85543
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90252    0.00000    0.00000        2.90252    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49078        0.00000    0.00000   -1.49078
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02723
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61331   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26319    -1.00619
-                               V22  TOT/SRF=     0.02293     0.01016
-                               V22M TOT/SRF=    -0.04271     0.00485
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28373   -0.04271    0.00000       -1.25818    0.00000    0.00000
-             -0.04271   -1.32958    0.00000        0.00000   -1.35513    0.00000
-              0.00000    0.00000    2.61331        0.00000    0.00000    2.61331
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5981  0.0000
-                                     -0.5981  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03710
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38584   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06620    -1.02345
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19292    0.00000    0.00000       -1.19292    0.00000    0.00000
-              0.00000   -1.19292    0.00000        0.00000   -1.19292    0.00000
-              0.00000    0.00000    2.38584        0.00000    0.00000    2.38584
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.303877941      0.000000000      0.000000000   -188.303877941
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.406287617    -52.850784837    -16.632836486      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.240649112     35.208336044     14.923817124      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.863165641     -4.424617063    -17.306514686      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.161443156      0.000000000      0.000000000      9.161443156
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.020014687      0.000000000      0.000000000     48.020014687
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.067431207      0.000000000      0.000000000     -4.067431207
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.328601738      0.000000000      0.000000000    -15.328601738
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.391214491      0.000000000      0.000000000     11.391214491
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.055540051      0.000000000      0.000000000      1.055540051
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.311417071      0.000000000      0.000000000      6.311417071
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.609814929      5.099259577      6.937324044      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708585E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708585E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904133E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904133E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907005E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907005E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866914E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866914E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894059E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894059E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146331E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146331E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892975E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892975E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884259E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884259E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912271E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912271E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889888E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889888E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887289E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887289E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955172E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955172E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977343E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977343E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21368582   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69366   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83346  -2.69366  -1.13980 v5,v5c,v5x  -0.00877   0.12968  -0.13845
-:VZERY:v0,v0c,v0x  -0.17553   0.00000  -0.17553 v5,v5c,v5x  -0.17553   0.00000  -0.17553
-:VZERX:v0,v0c,v0x  -0.27562  -0.08304  -0.19258 v5,v5c,v5x  -0.12105   0.04148  -0.16253
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642557   -1.6011250   -1.6011250   -1.5964948   -1.5964948
-:EIG00006:      -1.5954917   -1.5630188   -1.4624611   -1.4616354   -1.4616354
-:EIG00011:      -1.4551355   -1.4551355   -1.4313611   -1.3947568   -1.3947568
-:EIG00016:      -1.3932253   -1.3867920   -1.3867920   -1.3283930   -1.2343889
-:EIG00021:      -1.2327684   -1.2327684   -1.2292088   -1.2292088   -1.1865880
-:EIG00026:      -1.1573096   -1.1570874   -1.1570874   -1.1370710   -1.1370710
-:EIG00031:      -1.0990299   -1.0579965   -1.0569302   -1.0569302   -1.0364356
-:EIG00036:      -1.0364356   -0.9591391   -0.8804696   -0.8804696   -0.8804017
-:EIG00041:      -0.8739193   -0.8739193   -0.8673453   -0.8658148   -0.8631727
-:EIG00046:      -0.8631727   -0.8282957   -0.8282957   -0.7741682   -0.7624514
- 
-:EIG00051:      -0.7586802   -0.7568338   -0.7568338   -0.7294076   -0.7294076
-:EIG00056:      -0.7132073   -0.6843959   -0.6843959   -0.6806136   -0.6806136
-:EIG00061:      -0.6803981   -0.6698187   -0.6688294   -0.6688294   -0.6653551
-:EIG00066:      -0.6653551   -0.6652744   -0.6650102   -0.6625869   -0.6625869
-:EIG00071:      -0.6467223   -0.5839935   -0.5839935   -0.5426825   -0.5360723
-:EIG00076:      -0.5360723   -0.5323260   -0.5256581   -0.5244977   -0.5244977
-:EIG00081:      -0.5217459   -0.5217459   -0.5117254   -0.4978927   -0.4566723
-:EIG00086:      -0.4566723   -0.4563011   -0.4548725   -0.4548725   -0.4335230
-:EIG00091:      -0.4335230   -0.3957115   -0.3075579   -0.3075579   -0.3072419
-:EIG00096:      -0.3057976   -0.3057976   -0.2210385   -0.1933017   -0.1933017
- 
-:EIG00101:      -0.1000718   -0.0985692   -0.0985692   -0.0907648   -0.0907648
-:EIG00106:      -0.0374180    0.0420767    0.0420767    0.0468546    0.0489713
-:EIG00111:       0.0525197    0.0525197    0.1019446    0.1090099    0.1092752
-:EIG00116:       0.1410769    0.1411321    0.1411321    0.1441453    0.1441453
-:EIG00121:       0.1535134    0.1722857    0.1793035    0.1793035    0.1855797
-:EIG00126:       0.1855797    0.1886082    0.1975165    0.1983981    0.1983981
-:EIG00131:       0.2002117    0.2002117    0.2011636    0.2036094    0.2064026
-:EIG00136:       0.2064026    0.2068918    0.2068918    0.2086736    0.2133192
-:EIG00141:       0.2816137    0.2824714    0.2845408    0.2845408    0.2852277
-:EIG00146:       0.2852277    0.3066784    0.3077495    0.3077495    0.3099729
- 
-:EIG00151:       0.3099729    0.3129884    0.3251737    0.3308016    0.3313956
-:EIG00156:       0.3313956    0.3332528    0.3332528    0.3383209    0.3393474
-:EIG00161:       0.3393474    0.3401997    0.3431494    0.3466201    0.3466201
-:EIG00166:       0.3669786    0.3868985    0.3893495    0.3893495    0.3894647
-:EIG00171:       0.3897057    0.3897057    0.3926315    0.3995650    0.3995650
-:EIG00176:       0.4006878    0.4006878    0.4009148    0.4024969    0.4059562
-:EIG00181:       0.4059562    0.4065095    0.4100550    0.4100550    0.4247992
-:EIG00186:       0.4263410    0.4263410    0.4281502    0.4281502    0.4285567
-:EIG00191:       0.4338948    0.4338948    0.4344694    0.4344694    0.4347804
-:EIG00196:       0.4389718    0.4419559    0.4501510    0.4501510    0.4618851
- 
-:EIG00201:       0.4618851    0.4654964    0.4654964    0.4656364    0.4730605
-:EIG00206:       0.4730605    0.4737541    0.4738754    0.4738754    0.4747394
-:EIG00211:       0.4807512    0.4824732    0.4824732    0.4851780    0.4851780
-:EIG00216:       0.4874822    0.4876177    0.4876177    0.4880476    0.4880476
-:EIG00221:       0.4882239    0.4884342    0.4957084    0.4973709    0.4973709
-:EIG00226:       0.4988477    0.4988477    0.4990283    0.5005263    0.5005263
-:EIG00231:       0.5018455    0.5022844    0.5022844    0.5060894    0.5571034
-:EIG00236:       0.5690128    0.5711664    0.5714398    0.5714398    0.5721130
-:EIG00241:       0.5721130    0.5939528    0.5968331    0.5972497    0.5972497
-:EIG00246:       0.5987081    0.5987081    0.5997030    0.6014327    0.6014327
- 
-:EIG00251:       0.6052016    0.6052016    0.6056714    0.6067156    0.6070747
-:EIG00256:       0.6185564    0.6185564    0.6191656    0.6193689    0.6193716
-:EIG00261:       0.6193716    0.6241649    0.6265056    0.6265056    0.6307725
-:EIG00266:       0.6312194    0.6312194    0.6325448    0.6358381    0.6358381
-:EIG00271:       0.6460530    0.6473862    0.6473862    0.6507331    0.6507331
-:EIG00276:       0.6509562    0.6522936    0.6522936    0.6663410    0.6746270
-:EIG00281:       0.6746270    0.6750684    0.6750684    0.6753077    0.6760307
-:EIG00286:       0.6818941    0.6870671    0.6870671    0.6882159    0.6882159
-:EIG00291:       0.6890478    0.6895932    0.6895932    0.6921238    0.6935218
-:EIG00296:       0.6935218    0.6956826    0.7000905    0.7002255    0.7007834
- 
-:EIG00301:       0.7012387    0.7012387    0.7022469    0.7022469    0.7060597
-:EIG00306:       0.7122774    0.7133196    0.7133196    0.7144458    0.7144458
-:EIG00311:       0.7144575    0.7173625    0.7173625    0.7176780    0.7181424
-:EIG00316:       0.7181424    0.7185966    0.7185966    0.7246584    0.7667900
-:EIG00321:       0.7677304    0.7677304    0.7684014    0.7690389    0.7690389
-:EIG00326:       0.7747983    0.7750273    0.7768633    0.7768633    0.7781112
-:EIG00331:       0.7781112    0.7784864    0.7842175    0.7869960    0.7876093
-:EIG00336:       0.7876093    0.7878485    0.7878485    0.7886038    0.7886038
-:EIG00341:       0.7888159    0.7893881    0.7894791    0.7894791    0.7995963
-:EIG00346:       0.8076464    0.8081883    0.8081883    0.8086409    0.8086409
- 
-:EIG00351:       0.8091196    0.8096259    0.8096259    0.8103789    0.8114775
-:EIG00356:       0.8114775    0.8145230    0.8145230    0.8365236    0.8549974
-:EIG00361:       0.8588351    0.8588351    0.8625491    0.8625491    0.8631628
-:EIG00366:       0.8633345    0.8633345    0.8633800    0.8650498    0.8650498
-:EIG00371:       0.8691136    0.8691136    0.8694060    0.8719422    0.8757958
-:EIG00376:       0.8757958    0.8768845    0.8768845    0.8777009    0.8778758
-:EIG00381:       0.8781941    0.8800112    0.8805072    0.8805072    0.8820216
-:EIG00386:       0.8825286    0.8825286    0.9019875    0.9019875    0.9027888
-:EIG00391:       0.9027888    0.9029791    0.9029791    0.9033179    0.9038147
-:EIG00396:       0.9046806    0.9052366    0.9052366    0.9068441    0.9078741
- 
-:EIG00401:       0.9088645    0.9088645    0.9109515    0.9109515    0.9114348
-:EIG00406:       0.9208978    0.9208978    0.9222719    0.9276406    0.9276406
-:EIG00411:       0.9282211    0.9292481    0.9292481    0.9510509    0.9574498
-:EIG00416:       0.9574498    0.9582630    0.9584552    0.9586922    0.9586922
-:EIG00421:       0.9603885    0.9603885    0.9630180    0.9698825    0.9698825
-:EIG00426:       0.9799771    0.9802833    0.9802833    0.9808644    0.9832336
-:EIG00431:       0.9832336    0.9936112    0.9953364    0.9963160    0.9963545
-:EIG00436:       0.9963545    0.9974966    0.9974966    0.9976831    0.9994023
-:EIG00441:       0.9994023    1.0017413    1.0017413    1.0039119    1.0114135
-:EIG00446:       1.0114135    1.0115406    1.0134183    1.0134183    1.0161671
- 
-:EIG00451:       1.0220491    1.0220491    1.0239754    1.0265961    1.0325552
-:EIG00456:       1.0325552    1.0330703    1.0330703    1.0352912    1.0352912
-:EIG00461:       1.0353124    1.0362500    1.0373405    1.0412108    1.0412108
-:EIG00466:       1.0464931    1.0464931    1.0496711    1.0578598    1.0610186
-:EIG00471:       1.0611580    1.0611580    1.0623599    1.0623599    1.0642946
-:EIG00476:       1.0642946    1.0643107    1.0713230    1.0713230    1.0803285
-:EIG00481:       1.0975925    1.1298167    1.1298167    1.1298280    1.1339659
-:EIG00486:       1.1339659    1.1492710    1.1526510    1.1526510    1.1557829
-:EIG00491:       1.1563387    1.1563387    1.1574702    1.1585227    1.1585227
-:EIG00496:       1.1594387    1.1594387    1.1662587    1.1754744    1.1821559
- 
-:EIG00501:       1.1839749    1.1839749    1.1846997    1.1848113    1.1848113
-:EIG00506:       1.1884767    1.1937373    1.1995742    1.1995742    1.2014516
-:EIG00511:       1.2040181    1.2040181    1.2081546    1.2081546    1.2093242
-:EIG00516:       1.2093242    1.2093332    1.2119465    1.2123207    1.2132860
-:EIG00521:       1.2132860    1.2146716    1.2147740    1.2147740    1.2151037
-:EIG00526:       1.2151037    1.2165356    1.2165356    1.2184247    1.2231752
-:EIG00531:       1.2231752    1.2236963    1.2239344    1.2272327    1.2273297
-:EIG00536:       1.2273297    1.2285291    1.2285291    1.2309916    1.2378774
-:EIG00541:       1.2378774    1.2391392    1.2402495    1.2404255    1.2404255
-:EIG00546:       1.2404982    1.2410299    1.2410299    1.2412098    1.2412098
- 
-:EIG00551:       1.2415807    1.2432903    1.2435439    1.2435439    1.2509697
-:EIG00556:       1.2509697    1.2545245    1.2588103    1.2713549    1.2713549
-:EIG00561:       1.2729107    1.2739568    1.2739568    1.2773540    1.2779556
-:EIG00566:       1.2779556    1.2798166    1.2808183    1.2808183    1.2818533
-:EIG00571:       1.2949501    1.2950017    1.2977431    1.2977431    1.2998543
-:EIG00576:       1.2998543    1.3016244    1.3016244    1.3032854    1.3155286
-:EIG00581:       1.3159651    1.3159651    1.3170181    1.3197020    1.3197020
-:EIG00586:       1.3226087    1.3226087    1.3242567    1.3242567    1.3249047
-:EIG00591:       1.3262825    1.3270964    1.3270964    1.3311860    1.3340947
-:EIG00596:       1.3362003    1.3362003    1.3474614    1.3481798    1.3481967
- 
-:EIG00601:       1.3481967    1.3488652    1.3488652    1.3496307    1.3496307
-:EIG00606:       1.3501509    1.3501509    1.3510654    1.3510654    1.3513460
-:EIG00611:       1.3584488    1.3584488    1.3587245    1.3607537    1.3622444
-:EIG00616:       1.3622444    1.3632049    1.3645361    1.3707556    1.3707556
-:EIG00621:       1.3710800    1.3719867    1.3719867    1.3731219    1.3731219
-:EIG00626:       1.3741693    1.3758935    1.3758935    1.3764165    1.3765646
-:EIG00631:       1.3783522    1.3783522    1.3792594    1.3818620    1.3819405
-:EIG00636:       1.3819405    1.3838982    1.3838982    1.3845322    1.3845322
-:EIG00641:       1.3847907    1.3847935    1.3847935    1.3850108    1.3902787
-:EIG00646:       1.3963714    1.3963714    1.3970260    1.4167163    1.4171528
- 
-:EIG00651:       1.4171528    1.4174008    1.4201091    1.4264703    1.4264703
-:EIG00656:       1.4274290    1.4274290    1.4320737    1.4320737    1.4327073
-:EIG00661:       1.4346080    1.4346080    1.4351516    1.4351516    1.4357081
-:EIG00666:       1.4369601    1.4373935    1.4422208    1.4445170    1.4445170
-:EIG00671:       1.4471830    1.4510033    1.4510033    1.4516838    1.4516838
-:EIG00676:       1.4530504    1.4530504    1.4531305    1.4618477    1.4618477
-:EIG00681:       1.4628958    1.4651281    1.4696350    1.4696350    1.4718260
-:EIG00686:       1.4735387    1.4735387    1.4738738    1.4738738    1.4741207
-:EIG00691:       1.4754495    1.4800200    1.4800200    1.4806729    1.4902078
-:EIG00696:       1.4905667    1.4905667    1.4926381    1.4926381    1.4963283
- 
-:EIG00701:       1.4963283    1.4964308    1.4983510    1.5021812    1.5021812
-:EIG00706:       1.5040544    1.5040544    1.5046693    1.5048943    1.5056227
-:EIG00711:       1.5056227    1.5066340    1.5066340    1.5067798    1.5071145
-:EIG00716:       1.5071145    1.5072904    1.5244829    1.5244829    1.5257589
-:EIG00721:       1.5262007    1.5262007    1.5265444    1.5277396    1.5277396
-:EIG00726:       1.5298300    1.5415973    1.5415973    1.5426072    1.5471873
-:EIG00731:       1.5551303    1.5551303    1.5551740    1.5567307    1.5567307
-:EIG00736:       1.5576321    1.5592387    1.5692843    1.5692843    1.5725485
-:EIG00741:       1.5725485    1.5748544    1.5748544    1.5761984    1.5769665
-:EIG00746:       1.5769665    1.5771697    1.5775702    1.5775702    1.5775910
- 
-:EIG00751:       1.5819286    1.5826925    1.5845901    1.5845901    1.5846512
-:EIG00756:       1.5861272    1.5861272    1.5886463    1.5964730    1.6006431
-:EIG00761:       1.6006431    1.6038240    1.6038240    1.6040522    1.6051845
-:EIG00766:       1.6052027    1.6052027    1.6066380    1.6091550    1.6091550
-:EIG00771:       1.6098484    1.6098484    1.6106584    1.6166881    1.6182814
-:EIG00776:       1.6182814    1.6292598    1.6348871    1.6348871    1.6392846
-:EIG00781:       1.6392846    1.6399307    1.6402111    1.6421923    1.6421923
-:EIG00786:       1.6482527    1.6482527    1.6482914    1.6491037    1.6504981
-:EIG00791:       1.6504981    1.6511700    1.6515852    1.6515852    1.6528399
-:EIG00796:       1.6532933    1.6532933    1.6538477    1.6538477    1.6548618
- 
-:EIG00801:       1.6591309    1.6600391    1.6600391    1.6613919    1.6613919
-:EIG00806:       1.6622957    1.6625941    1.6625941    1.6630249    1.6639786
-:EIG00811:       1.6639786    1.6647296    1.6647296    1.6647707    1.6679576
-:EIG00816:       1.6718894    1.6767615    1.6767615    1.6791043    1.6924136
-:EIG00821:       1.6962823    1.6977075    1.6977075    1.6977601    1.6977601
-:EIG00826:       1.6991902    1.6991902    1.7017536    1.7017536    1.7032936
-:EIG00831:       1.7045924    1.7240572    1.7254528    1.7254528    1.7259039
-:EIG00836:       1.7259039    1.7297245    1.7385918    1.7554112    1.7554995
-:EIG00841:       1.7554995    1.7562229    1.7562229    1.7578992    1.7578992
-:EIG00846:       1.7581450    1.7596399    1.7596399    1.7605099    1.7605099
- 
-:EIG00851:       1.7608969    1.7636049    1.7686062    1.7686062    1.7706785
-:EIG00856:       1.7716157    1.7716157    1.7744242    1.7760778    1.7760778
-:EIG00861:       1.7808736    1.7863231    1.7867640    1.7869852    1.7869852
-:EIG00866:       1.7870081    1.7870081    1.7880565    1.7887994    1.7887994
-:EIG00871:       1.7888721    1.7889655    1.7889655    1.7904284    1.7904284
-:EIG00876:       1.7942506    1.7942506    1.7952699    1.7952699    1.7967363
-:EIG00881:       1.7972815    1.8009672    1.8016297    1.8016297    1.8074919
-:EIG00886:       1.8119925    1.8288042    1.8289518    1.8289518    1.8296131
-:EIG00891:       1.8296131    1.8332066    1.8372129    1.8372129    1.8378297
-:EIG00896:       1.8392625    1.8392625    1.8448236    1.8448236    1.8454919
- 
-:EIG00901:       1.8490874    1.8527374    1.8527374    1.8584916    1.8623393
-:EIG00906:       1.8623393    1.8683070    1.8683070    1.8709993    1.8715424
-:EIG00911:       1.8716641    1.8716641    1.8727557    1.8727557    1.8814965
-:EIG00916:       1.8866699    1.8866699    1.8893995    1.8895293    1.8895293
-:EIG00921:       1.8933954    1.8960141    1.8960141    1.9015738    1.9015738
-:EIG00926:       1.9030085    1.9034893    1.9034893    1.9037954    1.9040527
-:EIG00931:       1.9040527    1.9058120    1.9066382    1.9103307    1.9109612
-:EIG00936:       1.9109612    1.9215820    1.9215820    1.9241683    1.9250041
-:EIG00941:       1.9251182    1.9251182    1.9256231    1.9256231    1.9280512
-:EIG00946:       1.9280512    1.9286095    1.9312919    1.9395427    1.9395427
- 
-:EIG00951:       1.9396158    1.9409456    1.9409456    1.9445572    1.9445572
-:EIG00956:       1.9459581    1.9472097    1.9472097    1.9473852    1.9489209
-:EIG00961:       1.9527387    1.9527387    1.9534472    1.9535414    1.9535414
-:EIG00966:       1.9560532    1.9561153    1.9561153    1.9573361    1.9576864
-:EIG00971:       1.9577383    1.9577383    1.9604450    1.9624336    1.9635361
-:EIG00976:       1.9635361    1.9653902    1.9658074    1.9658074    1.9677272
-:EIG00981:       1.9680803    1.9680803    1.9697031    1.9700112    1.9700112
-:EIG00986:       1.9706265    1.9713503    1.9713503    1.9742549    1.9742549
-:EIG00991:       1.9745143    1.9745143    1.9763852    1.9765193    1.9765193
-:EIG00996:       1.9810111    1.9817971    1.9888435    1.9888435    1.9920930
- 
-:EIG01001:       1.9962113    1.9962113    1.9979188    1.9979188    2.0090175
-:EIG01006:       2.0090175    2.0091250    2.0094096    2.0181683    2.0216367
-:EIG01011:       2.0217274    2.0217274    2.0223367    2.0231981    2.0231981
-:EIG01016:       2.0235408    2.0247358    2.0247358    2.0264011    2.0264011
-:EIG01021:       2.0349684    2.0451586    2.0451586    2.0465479    2.0475948
-:EIG01026:       2.0476614    2.0476614    2.0481192    2.0486419    2.0487008
-:EIG01031:       2.0487008    2.0507558    2.0507558    2.0514203    2.0530076
-:EIG01036:       2.0530076    2.0545890    2.0545890    2.0586379    2.0586379
-:EIG01041:       2.0588051    2.0612107    2.0613714    2.0613714    2.0623646
-:EIG01046:       2.0623646    2.0645221    2.0648813    2.0649262    2.0649262
- 
-:EIG01051:       2.0714368    2.0724152    2.0724152    2.0737415    2.0741850
-:EIG01056:       2.0741850    2.0919797    2.0935129    2.0935129    2.0969347
-:EIG01061:       2.0995360    2.0995360    2.1067446    2.1085514    2.1085514
-:EIG01066:       2.1093160    2.1102162    2.1102162    2.1103399    2.1111658
-:EIG01071:       2.1117101    2.1117101    2.1158220    2.1158220    2.1165120
-:EIG01076:       2.1171246    2.1171246    2.1174526    2.1174526    2.1180762
-:EIG01081:       2.1212318    2.1218576    2.1218576    2.1230182    2.1230182
-:EIG01086:       2.1231355    2.1276036    2.1400442    2.1400442    2.1503755
-:EIG01091:       2.1503755    2.1509658    2.1518068    2.1518068    2.1535643
-:EIG01096:       2.1536255    2.1539182    2.1567441    2.1567441    2.1590352
- 
-:EIG01101:       2.1590352    2.1597163    2.1620447    2.1620447    2.1627535
-:EIG01106:       2.1627535    2.1628914    2.1632006    2.1632006    2.1633587
-:EIG01111:       2.1636640    2.1650173    2.1650173    2.1654558    2.1654558
-:EIG01116:       2.1697862    2.1701312    2.1703559    2.1703559    2.1704976
-:EIG01121:       2.1722168    2.1722168    2.1757861    2.1763315    2.1763315
-:EIG01126:       2.1820970    2.1839014    2.1839014    2.1844880    2.1854644
-:EIG01131:       2.1858879    2.1863832    2.1863832    2.1863836    2.1863836
-:EIG01136:       2.1871787    2.1871787    2.1876491    2.1876491    2.1904901
-:EIG01141:       2.1910326    2.1929153    2.1929153    2.1980496    2.2000190
-:EIG01146:       2.2004265    2.2004265    2.2018643    2.2018643    2.2023759
- 
-:EIG01151:       2.2067586    2.2079084    2.2079084    2.2084874    2.2087768
-:EIG01156:       2.2087768    2.2088799    2.2088799    2.2099271    2.2099271
-:EIG01161:       2.2100808    2.2112096    2.2116766    2.2116766    2.2121113
-:EIG01166:       2.2126661    2.2137217    2.2137217    2.2151106    2.2164415
-:EIG01171:       2.2167801    2.2167801    2.2182202    2.2182202    2.2199919
-:EIG01176:       2.2203525    2.2203525    2.2207527    2.2207527    2.2211045
-:EIG01181:       2.2215714    2.2215714    2.2223072    2.2223072    2.2232038
-:EIG01186:       2.2246863    2.2252804    2.2252804    2.2287150    2.2305625
-:EIG01191:       2.2430461    2.2432550    2.2432550    2.2432942    2.2432942
-:EIG01196:       2.2446777    2.2447437    2.2447437    2.2487159    2.2487159
- 
-:EIG01201:       2.2492043    2.2528806    2.2528806    2.2541888    2.2557671
-:EIG01206:       2.2557671    2.2565952    2.2576967    2.2602797    2.2602797
-:EIG01211:       2.2717263    2.2717263    2.2720842    2.2740215    2.2740215
-:EIG01216:       2.2746422    2.2927702    2.3050496    2.3050496    2.3063474
-:EIG01221:       2.3104283    2.3104283    2.3369549    2.3410003    2.3410003
-:EIG01226:       2.3436333    2.3436333    2.3442857    2.3464793    2.3484116
-:EIG01231:       2.3489192    2.3489192    2.3505048    2.3510648    2.3510648
-:EIG01236:       2.3548261    2.3561514    2.3561514    2.3567516    2.3567516
-:EIG01241:       2.3608008    2.3788656    2.3788656    2.3791132    2.3810387
-:EIG01246:       2.3810387    2.3865077    2.3947562    2.3947562    2.3948352
- 
-:EIG01251:       2.3956331    2.3956331    2.3970710    2.3970710    2.3973427
-:EIG01256:       2.3984701    2.3985732    2.3992999    2.3992999    2.3995866
-:EIG01261:       2.3996731    2.3996731    2.4021108    2.4021108    2.4045869
-:EIG01266:       2.4045869    2.4097502    2.4097502    2.4099458    2.4127483
-:EIG01271:       2.4128722    2.4128722    2.4133058    2.4135271    2.4135271
-:EIG01276:       2.4143321    2.4159784    2.4161154    2.4161154    2.4176087
-:EIG01281:       2.4179417    2.4179417    2.4186255    2.4186255    2.4198111
-:EIG01286:       2.4198111    2.4203820    2.4207649    2.4207649    2.4214397
-:EIG01291:       2.4214397    2.4232806    2.4244354    2.4276840    2.4276840
-:EIG01296:       2.4312287    2.4360387    2.4398455    2.4403989    2.4403989
- 
-:EIG01301:       2.4406423    2.4422900    2.4422900    2.4424933    2.4424933
-:EIG01306:       2.4430356    2.4430356    2.4446401    2.4510311    2.4510311
-:EIG01311:       2.4519724    2.4520349    2.4520349    2.4542569    2.4556599
-:EIG01316:       2.4556599    2.4606701    2.4620414    2.4620414    2.4621084
-:EIG01321:       2.4672092    2.4679331    2.4679331    2.4689876    2.4689876
-:EIG01326:       2.4697226    2.4713393    2.4713393    2.4727269    2.4729842
-:EIG01331:       2.4729842    2.4752573    2.4752573    2.4781226    2.4804807
-:EIG01336:       2.4830264    2.4830264    2.4839330    2.4889595    2.4906451
-:EIG01341:       2.4906451    2.4912167    2.4912167    2.4971567
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454872   -0.398929  2.00000000
-:BAN00090:  90   -0.437536   -0.396870  2.00000000
-:BAN00091:  91   -0.433523   -0.390932  2.00000000
-:BAN00092:  92   -0.395712   -0.369688  2.00000000
-:BAN00093:  93   -0.383135   -0.307558  2.00000000
-:BAN00094:  94   -0.382614   -0.307558  2.00000000
-:BAN00095:  95   -0.375943   -0.307242  2.00000000
-:BAN00096:  96   -0.340177   -0.299889  2.00000000
-:BAN00097:  97   -0.305798   -0.268409  2.00000000
-:BAN00098:  98   -0.221718   -0.204566  1.89925926
-:BAN00099:  99   -0.205059   -0.193302  0.10074074
-:BAN00100: 100   -0.197477   -0.193302  0.00000000
-:BAN00101: 101   -0.156386   -0.100072  0.00000000
-:BAN00102: 102   -0.099426   -0.071636  0.00000000
-:BAN00103: 103   -0.098569   -0.058612  0.00000000
-:BAN00104: 104   -0.090765   -0.043042  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050164955
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816192
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1786    1.1372 -0.6464    0.0207 -0.8169    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18464    -5.25028     5.06562       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969013
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2802    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8344
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52691    -0.52655    -2.53497     4.06190       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970779
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44014    -0.12034    -2.64103     4.08116       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981082
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20845    -0.19391    -2.29669     4.50512       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982126
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7217    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.42000    -2.11268    -2.30732       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993868
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7125    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75609    -1.46781    -2.28830       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987616
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60868    -2.31259    -2.29607       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982326
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8407
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72032    -2.28928    -2.43104       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984334
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45214    -2.29245    -2.15968       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983934
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7540    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62137    -2.30590    -2.31544       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982925
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70411    -2.31826    -2.38586       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986332
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7147    0.0307 -0.7523    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19121    -0.05257    -2.21567     4.40688       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988209
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180159      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.876568234
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.845971182      0.000000000      0.000000000    162.845971182
-
-:1S 001: 1S                 -19.801393752 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.193274004      2.314765190     21.066483454      0.000000000
-
-:1S 002: 1S                 -19.739632009 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.465779556    -35.218647745     -4.179517980      0.000000000
-
-:1S 003: 1S                 -19.734645125 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.691210431     -0.947103857     13.658412695      0.000000000
-
-:1S 004: 1S                 -19.721521560 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.155255565      0.000000000      0.000000000     -5.155255565
-
-:1S 005: 1S                 -19.719920889 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.591979428      0.000000000      0.000000000    -13.591979428
-
-:1S 006: 1S                 -19.705258026 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.365729827      0.000000000      0.000000000      1.365729827
-
-:1S 007: 1S                 -19.720606823 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.299480000      0.000000000      0.000000000      6.299480000
-
-:1S 008: 1S                 -19.714708234 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.564608197      0.000000000      0.000000000     -6.564608197
-
-:1S 009: 1S                 -19.718063451 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.348018405      0.000000000      0.000000000     -0.348018405
-
-:1S 010: 1S                 -19.718077312 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.478575293      0.000000000      0.000000000     -4.478575293
-
-:1S 011: 1S                 -19.711724370 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.277547329     -3.248237292     -4.159502410      0.000000000
-
-:1S 012: 1S                 -19.710582045 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700867627 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755369        0.000000      122.811104      127.566473
-:RTO002:   2        4.608887        0.000000      122.765177      127.374064
-:RTO003:   3        4.608298        0.000000      122.763696      127.371994
-:RTO004:   4        4.606789        0.000000      122.759042      127.365831
-:RTO005:   5        4.605030        0.000000      122.758795      127.363825
-:RTO006:   6        4.605802        0.000000      122.752338      127.358140
-:RTO007:   7        4.610150        0.000000      122.755726      127.365877
-:RTO008:   8        4.610596        0.000000      122.758568      127.369163
-:RTO009:   9        4.604169        0.000000      122.757796      127.361964
-:RTO010:  10        4.607959        0.000000      122.757653      127.365612
-:RTO011:  11        4.610041        0.000000      122.758164      127.368205
-:RTO012:  12        4.601879        0.000000      122.756918      127.358797
-:RTO013:  13        4.590498        0.000000      122.756828      127.347325
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4285806
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159508
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687681
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705337
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808368
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818807
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936219
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873712
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820797
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840873
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836873
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826785
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860865
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879625
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333351
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217066
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693158
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704479
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808214
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813106
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928056
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872492
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819483
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834371
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835770
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825782
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853870
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869948
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069167
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006498
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001687
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000509
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0006880
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009834
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001437
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001529
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007789
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001286
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001163
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008372
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011580
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069167 for atom    1 spin 1)      0.0008393
-:BIG check (qbig,qrms,qtot)    0.231D-02   0.127D-02   0.839D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          20        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70136 DISTAN  1.063E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.612E-02 % 
- Step History
- 1  1.6309E-01  4.8987E-01  6.9481E-02  1.0000E+00
- 2  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 3  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 4  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 5  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 6  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 7  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 8  1.5943E-01  9.7029E-01  1.3954E-02  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   12
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   8.797780E-01   0.000000E+00   1.310457E-01   6.891092E+00   7.631547E+00   0.000000E+00
-   2   5.192159E-01   0.000000E+00   1.225293E-02   8.272038E-01   1.385825E+00   0.000000E+00
-   3   2.394500E-02   0.000000E+00   7.626959E-02   2.518052E-01   3.765309E-01   0.000000E+00
-   4   1.534560E-03   5.404033E-04   4.753773E-01   2.165456E-02   2.136781E-02   0.000000E+00
-   5   1.534560E-03  -5.404033E-04   6.924615E-01   8.045371E-03   1.054418E-02   0.000000E+00
-   6   5.795075E-05   0.000000E+00   2.408345E-02   1.917709E-04   2.410025E-04   0.000000E+00
-   7   1.291397E-07   0.000000E+00   1.186853E-02   5.331157E-06   9.944074E-06   0.000000E+00
-   8   1.716294E-06   0.000000E+00   2.708699E-03   1.502455E-06   1.503648E-06   0.000000E+00
- 
-:INFO : <Y>/<S>   0.298D+01  0.783D+01
-:INFO :   Ratio Explained   9.471E-07
-Expected diagonalization  2.1220E+00  2.5000E-04
-:INFO :  Singular value   7.713E+00 Weight   1.000E+00 Projections  -9.674E-04  2.593E-02
-:INFO :  Singular value   1.385E+00 Weight   1.000E+00 Projections   2.200E-02  2.613E-04
-:INFO :  Singular value   3.742E-01 Weight   1.000E+00 Projections   8.545E-04 -1.071E-02
-:INFO :  Singular value   2.185E-02 Weight   9.999E-01 Projections  -1.817E-03  1.459E-02
-:INFO :  Singular value   1.028E-02 Weight   9.994E-01 Projections  -4.282E-04 -1.259E-02
-:INFO :  Singular value   2.421E-04 Weight   4.839E-01 Projections   1.592E-02  4.112E-03
-:INFO :  Singular value   1.009E-05 Weight   1.628E-03 Projections   1.489E-02  9.545E-05
-:INFO :  Singular value   1.473E-06 Weight   3.473E-05 Projections   1.453E-02 -1.707E-06
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     0.94  1.880E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     1.23  6.098E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.163D+00  0.200D+00  0.206D+02  0.163D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.73 RED 0.977 PRED 0.014 NEXT 0.007 COND 9.64E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       1.92
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.044E-03 |PRATT|= 4.861E-02 ANGLE=  32.8 DEGREES
-:DIRQ :  |MSR1|= 1.086E-03 |PRATT|= 4.855E-02 ANGLE=  35.7 DEGREES
-:DIR  :  |MSR1|= 1.507E-03 |PRATT|= 6.870E-02 ANGLE=  34.3 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.163  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338653
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216834
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692945
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704374
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808079
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813059
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928156
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872367
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819345
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834369
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835603
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825605
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853839
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869906
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707532
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.458          0.000          0.000        -25.458 partial forces
-:FOR002:   2.ATOM         50.730        -50.536          4.434          0.000 partial forces
-:FOR003:   3.ATOM         10.744         -0.010         10.744          0.000 partial forces
-:FOR004:   4.ATOM          6.493         -5.372         -3.648          0.000 partial forces
-:FOR005:   5.ATOM          4.006          0.000          0.000          4.006 partial forces
-:FOR006:   6.ATOM         34.428          0.000          0.000         34.428 partial forces
-:FOR007:   7.ATOM          2.702          0.000          0.000         -2.702 partial forces
-:FOR008:   8.ATOM          9.029          0.000          0.000         -9.029 partial forces
-:FOR009:   9.ATOM          4.827          0.000          0.000          4.827 partial forces
-:FOR010:  10.ATOM          0.708          0.000          0.000          0.708 partial forces
-:FOR011:  11.ATOM          1.833          0.000          0.000          1.833 partial forces
-:FOR012:  12.ATOM          3.338          1.851          2.778          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.729         22.047          0.000 partial forces
-:FCA002:   2.ATOM                       -50.536          4.434          0.000 partial forces
-:FCA003:   3.ATOM                        -0.010         10.744          0.000 partial forces
-:FCA004:   4.ATOM                        -5.372         -3.648          0.000 partial forces
-:FCA005:   5.ATOM                         2.003          3.469          0.000 partial forces
-:FCA006:   6.ATOM                        17.214         29.816          0.000 partial forces
-:FCA007:   7.ATOM                        -2.702          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.515         -7.819          0.000 partial forces
-:FCA009:   9.ATOM                         4.827          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.354          0.613          0.000 partial forces
-:FCA011:  11.ATOM                         1.833          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.851          2.778          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.698129320    14.698129320     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.353969094   -24.743337579     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.011906927    10.738345681     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.202729038    -6.749466510     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.312973484     4.625946968     0.000000000 partial forces
-:FGL006:   6.ATOM                19.877035424    39.754070849     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.119656038    -1.559828019     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.212965866   -10.425931732     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.573284886     2.786642443     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.408487813     0.816975626     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.116383388     1.058191694     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.137376429     3.846509849     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE022: 22. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.76119   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12331     0.19393
-                               V22  TOT/SRF=     1.25620    -1.00296
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12440    0.00000    0.00000       -1.12440    0.00000    0.00000
-              0.00000   -3.63679    0.00000        0.00000   -3.63679    0.00000
-              0.00000    0.00000    4.76119        0.00000    0.00000    4.76119
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52768
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22256   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92479    -1.05271
-                               V22  TOT/SRF=     0.36893    -0.09775
-                               V22M TOT/SRF=    -0.54443    -0.04468
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74235   -0.54443    0.00000       -0.45362    0.00000    0.00000
-             -0.54443   -1.48020    0.00000        0.00000   -1.76894    0.00000
-              0.00000    0.00000    2.22256        0.00000    0.00000    2.22256
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5303  0.0000
-                                     -0.5303  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59180
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31078   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00120    -1.00575
-                               V22  TOT/SRF=     0.54364    -0.00444
-                               V22M TOT/SRF=    -0.09182     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61176   -0.09182    0.00000       -0.60406    0.00000    0.00000
-             -0.09182   -1.69903    0.00000        0.00000   -1.70673    0.00000
-              0.00000    0.00000    2.31078        0.00000    0.00000    2.31078
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47718
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70001   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33828    -0.99700
-                               V22  TOT/SRF=     0.03093    -0.01046
-                               V22M TOT/SRF=    -0.18122    -0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31908   -0.18122    0.00000       -1.16617    0.00000    0.00000
-             -0.18122   -1.38093    0.00000        0.00000   -1.53384    0.00000
-              0.00000    0.00000    2.70001        0.00000    0.00000    2.70001
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8438  0.0000
-                                     -0.8438  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13617
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63488   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21715     0.50200
-                               V22  TOT/SRF=     1.93216    -0.86205
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63488    0.00000    0.00000        2.63488    0.00000    0.00000
-              0.00000   -1.22944    0.00000        0.00000   -1.22944    0.00000
-              0.00000    0.00000   -1.40544        0.00000    0.00000   -1.40544
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06679
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90500   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16096     0.53933
-                               V22  TOT/SRF=     1.23472    -0.95285
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90500    0.00000    0.00000        1.90500    0.00000    0.00000
-              0.00000   -0.56444    0.00000        0.00000   -0.56444    0.00000
-              0.00000    0.00000   -1.34056        0.00000    0.00000   -1.34056
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40742
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77930   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21832     0.48675
-                               V22  TOT/SRF=     2.07590    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77930    0.00000    0.00000        2.77930    0.00000    0.00000
-              0.00000   -1.37251    0.00000        0.00000   -1.37251    0.00000
-              0.00000    0.00000   -1.40679        0.00000    0.00000   -1.40679
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01234
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91610   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30514     0.50418
-                               V22  TOT/SRF=     2.16258    -0.84689
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91610    0.00000    0.00000        2.91610    0.00000    0.00000
-              0.00000   -1.40906    0.00000        0.00000   -1.40906    0.00000
-              0.00000    0.00000   -1.50704        0.00000    0.00000   -1.50704
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03360
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66355   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09774     0.50146
-                               V22  TOT/SRF=     2.02977    -0.86349
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66355    0.00000    0.00000        2.66355    0.00000    0.00000
-              0.00000   -1.39599    0.00000        0.00000   -1.39599    0.00000
-              0.00000    0.00000   -1.26757        0.00000    0.00000   -1.26757
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04821
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81681   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22274     0.49598
-                               V22  TOT/SRF=     2.11086    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81681    0.00000    0.00000        2.81681    0.00000    0.00000
-              0.00000   -1.40492    0.00000        0.00000   -1.40492    0.00000
-              0.00000    0.00000   -1.41189        0.00000    0.00000   -1.41189
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90260   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29114     0.48536
-                               V22  TOT/SRF=     2.15716    -0.85546
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90260    0.00000    0.00000        2.90260    0.00000    0.00000
-              0.00000   -1.41172    0.00000        0.00000   -1.41172    0.00000
-              0.00000    0.00000   -1.49088        0.00000    0.00000   -1.49088
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02727
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61277   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26273    -1.00629
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04275     0.00485
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28342   -0.04275    0.00000       -1.25785    0.00000    0.00000
-             -0.04275   -1.32935    0.00000        0.00000   -1.35492    0.00000
-              0.00000    0.00000    2.61277        0.00000    0.00000    2.61277
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5979  0.0000
-                                     -0.5979  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03715
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38528   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06571    -1.02355
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19264    0.00000    0.00000       -1.19264    0.00000    0.00000
-              0.00000   -1.19264    0.00000        0.00000   -1.19264    0.00000
-              0.00000    0.00000    2.38528        0.00000    0.00000    2.38528
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.831685531      0.000000000      0.000000000   -188.831685531
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.423181286    -52.837533483    -16.730931813      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.332461273     35.293708224     14.957665161      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.893369530     -4.410265988    -17.341344441      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.180553785      0.000000000      0.000000000      9.180553785
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.109067365      0.000000000      0.000000000     48.109067365
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.033540456      0.000000000      0.000000000     -4.033540456
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.290514731      0.000000000      0.000000000    -15.290514731
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.392965561      0.000000000      0.000000000     11.392965561
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.053786540      0.000000000      0.000000000      1.053786540
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.304916901      0.000000000      0.000000000      6.304916901
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.612248079      5.111203741      6.931552012      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707760E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707760E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903636E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903636E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906973E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906973E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866682E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866682E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893876E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893876E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146206E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146206E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892728E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892728E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883984E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7883984E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912096E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912096E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889689E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889689E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887072E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887072E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954992E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7954992E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977142E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977142E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20525718   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69371   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83353  -2.69371  -1.13982 v5,v5c,v5x  -0.00875   0.12968  -0.13843
-:VZERY:v0,v0c,v0x  -0.17550   0.00000  -0.17550 v5,v5c,v5x  -0.17550   0.00000  -0.17550
-:VZERX:v0,v0c,v0x  -0.27562  -0.08303  -0.19258 v5,v5c,v5x  -0.12089   0.04147  -0.16237
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642733   -1.6011501   -1.6011501   -1.5965142   -1.5965142
-:EIG00006:      -1.5954964   -1.5630618   -1.4624850   -1.4616565   -1.4616565
-:EIG00011:      -1.4551604   -1.4551604   -1.4313765   -1.3947838   -1.3947838
-:EIG00016:      -1.3932423   -1.3868186   -1.3868186   -1.3284305   -1.2344203
-:EIG00021:      -1.2327848   -1.2327848   -1.2292381   -1.2292381   -1.1866096
-:EIG00026:      -1.1573320   -1.1571108   -1.1571108   -1.1370959   -1.1370959
-:EIG00031:      -1.0990565   -1.0580185   -1.0569547   -1.0569547   -1.0364671
-:EIG00036:      -1.0364671   -0.9591793   -0.8804961   -0.8804961   -0.8804328
-:EIG00041:      -0.8739443   -0.8739443   -0.8673595   -0.8658408   -0.8631956
-:EIG00046:      -0.8631956   -0.8283216   -0.8283216   -0.7741992   -0.7624621
- 
-:EIG00051:      -0.7587066   -0.7568647   -0.7568647   -0.7294297   -0.7294297
-:EIG00056:      -0.7132404   -0.6844119   -0.6844119   -0.6806266   -0.6806266
-:EIG00061:      -0.6803969   -0.6698613   -0.6688610   -0.6688610   -0.6653709
-:EIG00066:      -0.6653709   -0.6652905   -0.6650286   -0.6626134   -0.6626134
-:EIG00071:      -0.6467572   -0.5840177   -0.5840177   -0.5427122   -0.5360962
-:EIG00076:      -0.5360962   -0.5323464   -0.5256741   -0.5245094   -0.5245094
-:EIG00081:      -0.5217664   -0.5217664   -0.5118552   -0.4979017   -0.4566914
-:EIG00086:      -0.4566914   -0.4563088   -0.4548920   -0.4548920   -0.4335464
-:EIG00091:      -0.4335464   -0.3957377   -0.3075711   -0.3075711   -0.3072638
-:EIG00096:      -0.3058178   -0.3058178   -0.2210716   -0.1934390   -0.1934390
- 
-:EIG00101:      -0.1000925   -0.0985792   -0.0985792   -0.0907883   -0.0907883
-:EIG00106:      -0.0374372    0.0420612    0.0420612    0.0468453    0.0489775
-:EIG00111:       0.0524957    0.0524957    0.1019706    0.1090054    0.1093113
-:EIG00116:       0.1410985    0.1411394    0.1411394    0.1441419    0.1441419
-:EIG00121:       0.1535103    0.1722680    0.1792899    0.1792899    0.1855528
-:EIG00126:       0.1855528    0.1886799    0.1976163    0.1984320    0.1984320
-:EIG00131:       0.2002107    0.2002107    0.2011993    0.2037820    0.2064362
-:EIG00136:       0.2064362    0.2068548    0.2068548    0.2087216    0.2133474
-:EIG00141:       0.2818253    0.2826074    0.2846190    0.2846190    0.2851975
-:EIG00146:       0.2851975    0.3067737    0.3077854    0.3077854    0.3099744
- 
-:EIG00151:       0.3099744    0.3130098    0.3251511    0.3308011    0.3313973
-:EIG00156:       0.3313973    0.3332562    0.3332562    0.3383206    0.3393355
-:EIG00161:       0.3393355    0.3401992    0.3431425    0.3465906    0.3465906
-:EIG00166:       0.3669609    0.3870076    0.3893652    0.3893652    0.3894626
-:EIG00171:       0.3897435    0.3897435    0.3926985    0.3995946    0.3995946
-:EIG00176:       0.4007272    0.4007272    0.4010091    0.4024488    0.4059406
-:EIG00181:       0.4059406    0.4064856    0.4100400    0.4100400    0.4247933
-:EIG00186:       0.4263422    0.4263422    0.4281494    0.4281494    0.4285590
-:EIG00191:       0.4338744    0.4338744    0.4344604    0.4344604    0.4348049
-:EIG00196:       0.4389645    0.4419585    0.4501106    0.4501106    0.4618730
- 
-:EIG00201:       0.4618730    0.4654731    0.4654731    0.4656340    0.4731479
-:EIG00206:       0.4731479    0.4739484    0.4739484    0.4739515    0.4746884
-:EIG00211:       0.4809933    0.4825505    0.4825505    0.4851578    0.4851578
-:EIG00216:       0.4875110    0.4876425    0.4876425    0.4880681    0.4880681
-:EIG00221:       0.4882880    0.4884900    0.4957584    0.4973844    0.4973844
-:EIG00226:       0.4988777    0.4988777    0.4991092    0.5005659    0.5005659
-:EIG00231:       0.5018508    0.5023066    0.5023066    0.5061396    0.5571669
-:EIG00236:       0.5691257    0.5712985    0.5714741    0.5714741    0.5721862
-:EIG00241:       0.5721862    0.5939270    0.5968643    0.5972754    0.5972754
-:EIG00246:       0.5987362    0.5987362    0.5997253    0.6014232    0.6014232
- 
-:EIG00251:       0.6051879    0.6051879    0.6056452    0.6067169    0.6070638
-:EIG00256:       0.6185406    0.6185406    0.6191451    0.6193690    0.6193690
-:EIG00261:       0.6193774    0.6241846    0.6264736    0.6264736    0.6307694
-:EIG00266:       0.6311986    0.6311986    0.6325228    0.6358359    0.6358359
-:EIG00271:       0.6461314    0.6473664    0.6473664    0.6508110    0.6508110
-:EIG00276:       0.6510562    0.6522965    0.6522965    0.6663589    0.6746893
-:EIG00281:       0.6746893    0.6751498    0.6751498    0.6754826    0.6759876
-:EIG00286:       0.6818681    0.6870602    0.6870602    0.6882103    0.6882103
-:EIG00291:       0.6890406    0.6895726    0.6895726    0.6921081    0.6935072
-:EIG00296:       0.6935072    0.6956875    0.7000699    0.7002126    0.7007627
- 
-:EIG00301:       0.7012362    0.7012362    0.7022343    0.7022343    0.7060678
-:EIG00306:       0.7123374    0.7133092    0.7133092    0.7144182    0.7144182
-:EIG00311:       0.7144575    0.7173558    0.7173558    0.7176746    0.7181190
-:EIG00316:       0.7181190    0.7185838    0.7185838    0.7246862    0.7668515
-:EIG00321:       0.7677846    0.7677846    0.7684628    0.7690999    0.7690999
-:EIG00326:       0.7748010    0.7750685    0.7768749    0.7768749    0.7781260
-:EIG00331:       0.7781260    0.7784954    0.7844875    0.7870221    0.7876358
-:EIG00336:       0.7876358    0.7878709    0.7878709    0.7886071    0.7886071
-:EIG00341:       0.7888269    0.7894114    0.7894870    0.7894870    0.7996718
-:EIG00346:       0.8076998    0.8081475    0.8081475    0.8086644    0.8086644
- 
-:EIG00351:       0.8094196    0.8096751    0.8096751    0.8103754    0.8115621
-:EIG00356:       0.8115621    0.8145915    0.8145915    0.8365646    0.8550315
-:EIG00361:       0.8588156    0.8588156    0.8625963    0.8625963    0.8631848
-:EIG00366:       0.8633719    0.8633769    0.8633769    0.8650382    0.8650382
-:EIG00371:       0.8691080    0.8691080    0.8694019    0.8719403    0.8757987
-:EIG00376:       0.8757987    0.8768686    0.8768686    0.8777557    0.8779060
-:EIG00381:       0.8782070    0.8800546    0.8805504    0.8805504    0.8820839
-:EIG00386:       0.8825412    0.8825412    0.9020017    0.9020017    0.9027682
-:EIG00391:       0.9027682    0.9030224    0.9030224    0.9034308    0.9038591
-:EIG00396:       0.9046391    0.9052602    0.9052602    0.9070775    0.9078689
- 
-:EIG00401:       0.9088905    0.9088905    0.9109666    0.9109666    0.9114801
-:EIG00406:       0.9208772    0.9208772    0.9223343    0.9276633    0.9276633
-:EIG00411:       0.9283471    0.9292038    0.9292038    0.9511255    0.9574820
-:EIG00416:       0.9574820    0.9582927    0.9584387    0.9587094    0.9587094
-:EIG00421:       0.9603935    0.9603935    0.9630494    0.9699060    0.9699060
-:EIG00426:       0.9800315    0.9803210    0.9803210    0.9809383    0.9832578
-:EIG00431:       0.9832578    0.9936112    0.9953687    0.9963387    0.9963387
-:EIG00436:       0.9963425    0.9975072    0.9975072    0.9977770    0.9994536
-:EIG00441:       0.9994536    1.0017642    1.0017642    1.0039105    1.0114094
-:EIG00446:       1.0114094    1.0115406    1.0134126    1.0134126    1.0162120
- 
-:EIG00451:       1.0220748    1.0220748    1.0239850    1.0267413    1.0326273
-:EIG00456:       1.0326273    1.0331975    1.0331975    1.0353113    1.0353113
-:EIG00461:       1.0355225    1.0365640    1.0374010    1.0412493    1.0412493
-:EIG00466:       1.0465299    1.0465299    1.0496967    1.0578899    1.0610122
-:EIG00471:       1.0611626    1.0611626    1.0623547    1.0623547    1.0643076
-:EIG00476:       1.0643076    1.0643189    1.0713314    1.0713314    1.0803439
-:EIG00481:       1.0975819    1.1298293    1.1298293    1.1298300    1.1339762
-:EIG00486:       1.1339762    1.1492957    1.1526603    1.1526603    1.1557720
-:EIG00491:       1.1563488    1.1563488    1.1574127    1.1585532    1.1585532
-:EIG00496:       1.1594294    1.1594294    1.1663260    1.1755042    1.1821734
- 
-:EIG00501:       1.1840313    1.1840313    1.1847173    1.1848652    1.1848652
-:EIG00506:       1.1885592    1.1937066    1.1996342    1.1996342    1.2015373
-:EIG00511:       1.2040505    1.2040505    1.2081403    1.2081403    1.2093100
-:EIG00516:       1.2093100    1.2093743    1.2119336    1.2123642    1.2132961
-:EIG00521:       1.2132961    1.2146665    1.2147485    1.2147485    1.2150991
-:EIG00526:       1.2150991    1.2165331    1.2165331    1.2184808    1.2231603
-:EIG00531:       1.2231603    1.2236952    1.2238998    1.2272476    1.2273504
-:EIG00536:       1.2273504    1.2285628    1.2285628    1.2310494    1.2378704
-:EIG00541:       1.2378704    1.2391716    1.2403144    1.2404072    1.2404072
-:EIG00546:       1.2405227    1.2410564    1.2410564    1.2412336    1.2412336
- 
-:EIG00551:       1.2416039    1.2432757    1.2435143    1.2435143    1.2509463
-:EIG00556:       1.2509463    1.2545592    1.2589179    1.2713804    1.2713804
-:EIG00561:       1.2729376    1.2739804    1.2739804    1.2774494    1.2779609
-:EIG00566:       1.2779609    1.2798785    1.2808421    1.2808421    1.2819342
-:EIG00571:       1.2950853    1.2952645    1.2978654    1.2978654    1.2998952
-:EIG00576:       1.2998952    1.3016272    1.3016272    1.3034767    1.3155257
-:EIG00581:       1.3159766    1.3159766    1.3170424    1.3197148    1.3197148
-:EIG00586:       1.3226190    1.3226190    1.3242867    1.3242867    1.3249557
-:EIG00591:       1.3262852    1.3271099    1.3271099    1.3311890    1.3340935
-:EIG00596:       1.3362055    1.3362055    1.3476681    1.3481875    1.3482035
- 
-:EIG00601:       1.3482035    1.3488670    1.3488670    1.3496765    1.3496765
-:EIG00606:       1.3501706    1.3501706    1.3510445    1.3510445    1.3513796
-:EIG00611:       1.3584559    1.3584559    1.3588114    1.3607667    1.3622565
-:EIG00616:       1.3622565    1.3632124    1.3645326    1.3707994    1.3707994
-:EIG00621:       1.3711160    1.3720096    1.3720096    1.3732086    1.3732086
-:EIG00626:       1.3742183    1.3759504    1.3759504    1.3764934    1.3765094
-:EIG00631:       1.3783845    1.3783845    1.3793023    1.3818732    1.3819659
-:EIG00636:       1.3819659    1.3839762    1.3839762    1.3846503    1.3846503
-:EIG00641:       1.3847861    1.3848032    1.3848032    1.3850325    1.3903995
-:EIG00646:       1.3963665    1.3963665    1.3970028    1.4167116    1.4171499
- 
-:EIG00651:       1.4171499    1.4173921    1.4200878    1.4264658    1.4264658
-:EIG00656:       1.4274114    1.4274114    1.4320656    1.4320656    1.4327197
-:EIG00661:       1.4346297    1.4346297    1.4352074    1.4352074    1.4357120
-:EIG00666:       1.4369664    1.4374385    1.4422305    1.4445049    1.4445049
-:EIG00671:       1.4472858    1.4510080    1.4510080    1.4517137    1.4517137
-:EIG00676:       1.4529905    1.4530781    1.4530781    1.4618495    1.4618495
-:EIG00681:       1.4629561    1.4651260    1.4696721    1.4696721    1.4718620
-:EIG00686:       1.4735674    1.4735674    1.4739140    1.4739140    1.4741720
-:EIG00691:       1.4754612    1.4800565    1.4800565    1.4807314    1.4902111
-:EIG00696:       1.4905490    1.4905490    1.4926325    1.4926325    1.4963324
- 
-:EIG00701:       1.4963324    1.4964366    1.4984634    1.5021983    1.5021983
-:EIG00706:       1.5041052    1.5041052    1.5046439    1.5049670    1.5056645
-:EIG00711:       1.5056645    1.5066786    1.5066786    1.5067766    1.5071546
-:EIG00716:       1.5071546    1.5073028    1.5245427    1.5245427    1.5257658
-:EIG00721:       1.5262856    1.5262856    1.5265088    1.5277438    1.5277438
-:EIG00726:       1.5299853    1.5416059    1.5416059    1.5426492    1.5472566
-:EIG00731:       1.5551509    1.5551509    1.5552894    1.5568249    1.5568249
-:EIG00736:       1.5577844    1.5592706    1.5692789    1.5692789    1.5725437
-:EIG00741:       1.5725437    1.5748553    1.5748553    1.5762007    1.5769573
-:EIG00746:       1.5769573    1.5771611    1.5775806    1.5775806    1.5776025
- 
-:EIG00751:       1.5819447    1.5828240    1.5846375    1.5846375    1.5846576
-:EIG00756:       1.5861288    1.5861288    1.5886574    1.5965747    1.6006680
-:EIG00761:       1.6006680    1.6037917    1.6037917    1.6040775    1.6051724
-:EIG00766:       1.6051959    1.6051959    1.6066285    1.6091860    1.6091860
-:EIG00771:       1.6098345    1.6098345    1.6106900    1.6167401    1.6183279
-:EIG00776:       1.6183279    1.6292422    1.6348754    1.6348754    1.6393898
-:EIG00781:       1.6393898    1.6400524    1.6401594    1.6422942    1.6422942
-:EIG00786:       1.6482533    1.6482533    1.6483168    1.6490954    1.6505114
-:EIG00791:       1.6505114    1.6512036    1.6516001    1.6516001    1.6528773
-:EIG00796:       1.6533493    1.6533493    1.6538589    1.6538589    1.6549722
- 
-:EIG00801:       1.6591800    1.6600562    1.6600562    1.6614533    1.6614533
-:EIG00806:       1.6623461    1.6626141    1.6626141    1.6630382    1.6639995
-:EIG00811:       1.6639995    1.6647670    1.6647670    1.6647964    1.6679617
-:EIG00816:       1.6718808    1.6767517    1.6767517    1.6791068    1.6924046
-:EIG00821:       1.6964852    1.6976964    1.6976964    1.6979047    1.6979047
-:EIG00826:       1.6992392    1.6992392    1.7017429    1.7017429    1.7032891
-:EIG00831:       1.7047147    1.7240685    1.7255050    1.7255050    1.7259284
-:EIG00836:       1.7259284    1.7297238    1.7386541    1.7554979    1.7555098
-:EIG00841:       1.7555098    1.7562607    1.7562607    1.7578603    1.7578603
-:EIG00846:       1.7581744    1.7596467    1.7596467    1.7605453    1.7605453
- 
-:EIG00851:       1.7609687    1.7636392    1.7686252    1.7686252    1.7706875
-:EIG00856:       1.7716304    1.7716304    1.7744573    1.7760895    1.7760895
-:EIG00861:       1.7809609    1.7863152    1.7867659    1.7870172    1.7870172
-:EIG00866:       1.7870393    1.7870393    1.7880871    1.7888169    1.7888169
-:EIG00871:       1.7889625    1.7889625    1.7889863    1.7904415    1.7904415
-:EIG00876:       1.7942790    1.7942790    1.7952760    1.7952760    1.7967465
-:EIG00881:       1.7972814    1.8008416    1.8016293    1.8016293    1.8075043
-:EIG00886:       1.8120401    1.8288200    1.8289698    1.8289698    1.8296394
-:EIG00891:       1.8296394    1.8332046    1.8372070    1.8372070    1.8378260
-:EIG00896:       1.8392601    1.8392601    1.8448270    1.8448270    1.8454943
- 
-:EIG00901:       1.8490781    1.8527298    1.8527298    1.8585343    1.8623500
-:EIG00906:       1.8623500    1.8682828    1.8682828    1.8709969    1.8715714
-:EIG00911:       1.8716567    1.8716567    1.8727699    1.8727699    1.8815040
-:EIG00916:       1.8866688    1.8866688    1.8894017    1.8895247    1.8895247
-:EIG00921:       1.8935510    1.8960602    1.8960602    1.9015860    1.9015860
-:EIG00926:       1.9030040    1.9036366    1.9036366    1.9037880    1.9040600
-:EIG00931:       1.9040600    1.9057764    1.9066366    1.9105040    1.9110994
-:EIG00936:       1.9110994    1.9215885    1.9215885    1.9241814    1.9250162
-:EIG00941:       1.9251163    1.9251163    1.9256169    1.9256169    1.9280327
-:EIG00946:       1.9280327    1.9286220    1.9312999    1.9395456    1.9395456
- 
-:EIG00951:       1.9396229    1.9409474    1.9409474    1.9445923    1.9445923
-:EIG00956:       1.9459797    1.9472262    1.9472262    1.9474051    1.9489614
-:EIG00961:       1.9527929    1.9527929    1.9535222    1.9536814    1.9536814
-:EIG00966:       1.9561142    1.9561631    1.9561631    1.9573927    1.9576873
-:EIG00971:       1.9577689    1.9577689    1.9606001    1.9624627    1.9635928
-:EIG00976:       1.9635928    1.9654674    1.9658319    1.9658319    1.9677792
-:EIG00981:       1.9681593    1.9681593    1.9697418    1.9700564    1.9700564
-:EIG00986:       1.9706412    1.9713810    1.9713810    1.9742458    1.9742458
-:EIG00991:       1.9746083    1.9746083    1.9764511    1.9765783    1.9765783
-:EIG00996:       1.9811496    1.9818488    1.9888561    1.9888561    1.9920980
- 
-:EIG01001:       1.9962237    1.9962237    1.9979176    1.9979176    2.0090057
-:EIG01006:       2.0090057    2.0091629    2.0093580    2.0182763    2.0218186
-:EIG01011:       2.0218186    2.0218335    2.0223992    2.0231894    2.0231894
-:EIG01016:       2.0236857    2.0247402    2.0247402    2.0264319    2.0264319
-:EIG01021:       2.0350290    2.0451907    2.0451907    2.0465854    2.0476032
-:EIG01026:       2.0476806    2.0476806    2.0481221    2.0486407    2.0486996
-:EIG01031:       2.0486996    2.0507622    2.0507622    2.0514749    2.0530071
-:EIG01036:       2.0530071    2.0546104    2.0546104    2.0586817    2.0586817
-:EIG01041:       2.0588231    2.0612554    2.0613604    2.0613604    2.0624550
-:EIG01046:       2.0624550    2.0645211    2.0649432    2.0649749    2.0649749
- 
-:EIG01051:       2.0714760    2.0724531    2.0724531    2.0737861    2.0742136
-:EIG01056:       2.0742136    2.0920555    2.0935611    2.0935611    2.0969826
-:EIG01061:       2.0994934    2.0994934    2.1067681    2.1085461    2.1085461
-:EIG01066:       2.1093362    2.1102249    2.1102249    2.1103630    2.1111604
-:EIG01071:       2.1117098    2.1117098    2.1158366    2.1158366    2.1165454
-:EIG01076:       2.1171342    2.1171342    2.1174663    2.1174663    2.1181130
-:EIG01081:       2.1213093    2.1218821    2.1218821    2.1230086    2.1230086
-:EIG01086:       2.1232331    2.1276521    2.1400391    2.1400391    2.1504113
-:EIG01091:       2.1504113    2.1510127    2.1518708    2.1518708    2.1535918
-:EIG01096:       2.1536898    2.1539354    2.1567802    2.1567802    2.1590122
- 
-:EIG01101:       2.1590122    2.1597447    2.1620888    2.1620888    2.1627773
-:EIG01106:       2.1627773    2.1628347    2.1632388    2.1632388    2.1634127
-:EIG01111:       2.1636888    2.1650400    2.1650400    2.1655194    2.1655194
-:EIG01116:       2.1699045    2.1701548    2.1703708    2.1703708    2.1705052
-:EIG01121:       2.1722425    2.1722425    2.1758007    2.1763425    2.1763425
-:EIG01126:       2.1821048    2.1840166    2.1840166    2.1846152    2.1855505
-:EIG01131:       2.1859173    2.1863841    2.1863841    2.1864309    2.1864309
-:EIG01136:       2.1871850    2.1871850    2.1877065    2.1877065    2.1904960
-:EIG01141:       2.1910477    2.1929785    2.1929785    2.1980551    2.2000351
-:EIG01146:       2.2004134    2.2004134    2.2018306    2.2018306    2.2023612
- 
-:EIG01151:       2.2067797    2.2079145    2.2079145    2.2085648    2.2088795
-:EIG01156:       2.2088795    2.2088882    2.2088882    2.2099500    2.2099500
-:EIG01161:       2.2101009    2.2112001    2.2117429    2.2117429    2.2121318
-:EIG01166:       2.2126805    2.2137486    2.2137486    2.2150697    2.2165432
-:EIG01171:       2.2168003    2.2168003    2.2182732    2.2182732    2.2200240
-:EIG01176:       2.2203680    2.2203680    2.2207470    2.2207470    2.2211070
-:EIG01181:       2.2215925    2.2215925    2.2223171    2.2223171    2.2232076
-:EIG01186:       2.2246860    2.2252793    2.2252793    2.2287054    2.2305852
-:EIG01191:       2.2430890    2.2432830    2.2432830    2.2433280    2.2433280
-:EIG01196:       2.2446917    2.2447766    2.2447766    2.2488554    2.2488554
- 
-:EIG01201:       2.2493761    2.2528609    2.2528609    2.2543157    2.2558070
-:EIG01206:       2.2558070    2.2566412    2.2577199    2.2603115    2.2603115
-:EIG01211:       2.2717539    2.2717539    2.2721488    2.2740162    2.2740162
-:EIG01216:       2.2747562    2.2928982    2.3050235    2.3050235    2.3064466
-:EIG01221:       2.3104522    2.3104522    2.3369750    2.3410230    2.3410230
-:EIG01226:       2.3436330    2.3436330    2.3442947    2.3465263    2.3484905
-:EIG01231:       2.3489451    2.3489451    2.3506164    2.3511311    2.3511311
-:EIG01236:       2.3547907    2.3561246    2.3561246    2.3566872    2.3566872
-:EIG01241:       2.3608910    2.3789039    2.3789039    2.3791900    2.3810408
-:EIG01246:       2.3810408    2.3865592    2.3947320    2.3947759    2.3947759
- 
-:EIG01251:       2.3956249    2.3956249    2.3970821    2.3970821    2.3975855
-:EIG01256:       2.3985097    2.3985813    2.3993023    2.3993023    2.3996754
-:EIG01261:       2.3997482    2.3997482    2.4021534    2.4021534    2.4045961
-:EIG01266:       2.4045961    2.4098330    2.4098330    2.4100307    2.4127814
-:EIG01271:       2.4129263    2.4129263    2.4133077    2.4135263    2.4135263
-:EIG01276:       2.4143364    2.4160802    2.4161260    2.4161260    2.4176896
-:EIG01281:       2.4179861    2.4179861    2.4186296    2.4186296    2.4198374
-:EIG01286:       2.4198374    2.4203985    2.4207983    2.4207983    2.4215280
-:EIG01291:       2.4215280    2.4233022    2.4244213    2.4277438    2.4277438
-:EIG01296:       2.4313410    2.4360391    2.4398917    2.4403883    2.4403883
- 
-:EIG01301:       2.4407775    2.4423033    2.4423033    2.4424973    2.4424973
-:EIG01306:       2.4431372    2.4431372    2.4448202    2.4510313    2.4510313
-:EIG01311:       2.4520458    2.4521380    2.4521380    2.4542770    2.4557275
-:EIG01316:       2.4557275    2.4606913    2.4620447    2.4620447    2.4621025
-:EIG01321:       2.4672380    2.4679351    2.4679351    2.4689962    2.4689962
-:EIG01326:       2.4697119    2.4713366    2.4713366    2.4727052    2.4729851
-:EIG01331:       2.4729851    2.4752307    2.4752307    2.4781384    2.4804793
-:EIG01336:       2.4830254    2.4830254    2.4839189    2.4889602    2.4906413
-:EIG01341:       2.4906413    2.4912218    2.4912218    2.4971613
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454892   -0.398945  2.00000000
-:BAN00090:  90   -0.437559   -0.396888  2.00000000
-:BAN00091:  91   -0.433546   -0.390951  2.00000000
-:BAN00092:  92   -0.395738   -0.369701  2.00000000
-:BAN00093:  93   -0.383146   -0.307571  2.00000000
-:BAN00094:  94   -0.382636   -0.307571  2.00000000
-:BAN00095:  95   -0.375959   -0.307264  2.00000000
-:BAN00096:  96   -0.340194   -0.299909  2.00000000
-:BAN00097:  97   -0.305818   -0.268448  2.00000000
-:BAN00098:  98   -0.221752   -0.204686  1.89903005
-:BAN00099:  99   -0.205199   -0.193439  0.10096994
-:BAN00100: 100   -0.197616   -0.193439  0.00000000
-:BAN00101: 101   -0.156410   -0.100093  0.00000000
-:BAN00102: 102   -0.099442   -0.071653  0.00000000
-:BAN00103: 103   -0.098579   -0.058629  0.00000000
-:BAN00104: 104   -0.090788   -0.043051  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051560974
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828016
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1461 -0.6431    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45374    -5.10266     4.64890       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970084
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53585    -0.50756    -2.55076     4.08661       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970606
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48433    -0.12203    -2.64787     4.13218       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981028
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21181    -0.19187    -2.30298     4.51477       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980953
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46473    -2.13428    -2.33047       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992249
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83874    -1.52010    -2.31863       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987346
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61782    -2.31743    -2.30038       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982034
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72896    -2.29382    -2.43513       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982998
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49728    -2.31456    -2.18271       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983666
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62955    -2.30998    -2.31959       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982663
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71157    -2.32204    -2.38952       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984884
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21609    -0.05207    -2.23980     4.45588       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986232
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244874      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.881305673
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.214992767      0.000000000      0.000000000    163.214992767
-
-:1S 001: 1S                 -19.801545926 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.249588917      2.277235817     21.127215296      0.000000000
-
-:1S 002: 1S                 -19.739718751 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.522615495    -35.274806448     -4.188584684      0.000000000
-
-:1S 003: 1S                 -19.734687321 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.712965515     -0.957739880     13.679479432      0.000000000
-
-:1S 004: 1S                 -19.721550964 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.165505242      0.000000000      0.000000000     -5.165505242
-
-:1S 005: 1S                 -19.719931933 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.635183144      0.000000000      0.000000000    -13.635183144
-
-:1S 006: 1S                 -19.705268592 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.347752134      0.000000000      0.000000000      1.347752134
-
-:1S 007: 1S                 -19.720639837 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.278369251      0.000000000      0.000000000      6.278369251
-
-:1S 008: 1S                 -19.714731464 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.570823081      0.000000000      0.000000000     -6.570823081
-
-:1S 009: 1S                 -19.718064894 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.347153390      0.000000000      0.000000000     -0.347153390
-
-:1S 010: 1S                 -19.718103741 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.478661065      0.000000000      0.000000000     -4.478661065
-
-:1S 011: 1S                 -19.711751532 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.282913395     -3.254821133     -4.161167304      0.000000000
-
-:1S 012: 1S                 -19.710588075 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700873314 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778139        0.000000      122.811108      127.589247
-:RTO002:   2        4.611227        0.000000      122.765196      127.376422
-:RTO003:   3        4.610199        0.000000      122.763709      127.373908
-:RTO004:   4        4.607480        0.000000      122.759056      127.366536
-:RTO005:   5        4.605645        0.000000      122.758804      127.364449
-:RTO006:   6        4.606451        0.000000      122.752332      127.358783
-:RTO007:   7        4.610186        0.000000      122.755740      127.365926
-:RTO008:   8        4.610607        0.000000      122.758581      127.369188
-:RTO009:   9        4.604263        0.000000      122.757801      127.362065
-:RTO010:  10        4.607982        0.000000      122.757672      127.365654
-:RTO011:  11        4.610079        0.000000      122.758184      127.368263
-:RTO012:  12        4.601873        0.000000      122.756925      127.358798
-:RTO013:  13        4.590483        0.000000      122.756837      127.347320
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143539
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277765
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698400
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703615
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807840
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807069
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920015
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871016
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817877
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827513
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834197
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824180
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846370
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859872
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338653
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216834
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692945
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704374
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808079
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813059
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928156
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872367
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819345
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834369
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835603
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825605
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853839
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869906
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0073394
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006509
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001683
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000568
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007201
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009763
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001572
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001690
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008189
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001624
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001642
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008912
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011974
-
-:DIS  :  CHARGE DISTANCE       ( 0.0073394 for atom    1 spin 1)      0.0008841
-:BIG check (qbig,qrms,qtot)    0.245D-02   0.134D-02   0.884D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          21        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.109E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33950 DISTAN  3.781E-02 % 
- Step History
- 1  1.7867E-01  1.7887E+00  6.6898E-02  1.0000E+00
- 2  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 3  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 4  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 5  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 6  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 7  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 8  1.6327E-01  9.7721E-01  7.2854E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   13
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.841258E+00   0.000000E+00   7.958382E-01   6.311304E+00   7.949687E+00   0.000000E+00
-   2   7.418336E-01   0.000000E+00   2.968735E-02   1.200382E+00   2.102125E+00   0.000000E+00
-   3   1.979256E-01   0.000000E+00   2.365762E-02   3.691845E-01   5.723570E-01   0.000000E+00
-   4   1.027028E-02   0.000000E+00   2.362984E-03   9.466967E-02   1.444771E-01   0.000000E+00
-   5   1.056559E-03   0.000000E+00   7.005230E-01   2.291957E-02   2.284696E-02   0.000000E+00
-   6   6.987427E-05   0.000000E+00   6.701826E-01   1.500135E-03   8.845273E-04   0.000000E+00
-   7   1.172756E-05   0.000000E+00   5.613408E-01   3.496598E-05   4.429813E-05   0.000000E+00
-   8   1.273219E-06   0.000000E+00   8.834435E-03   4.518130E-06   5.569967E-06   0.000000E+00
- 
-:INFO : <Y>/<S>   0.183D+01  0.343D+01
-:INFO :   Ratio Explained   1.386E-06
-Expected diagonalization  2.8880E-05  2.5000E-04
-:INFO :  Singular value   8.147E+00 Weight   1.000E+00 Projections  -6.724E-04  2.761E-02
-:INFO :  Singular value   2.107E+00 Weight   1.000E+00 Projections   4.967E-03 -1.006E-02
-:INFO :  Singular value   5.721E-01 Weight   1.000E+00 Projections   2.185E-02 -1.659E-03
-:INFO :  Singular value   1.461E-01 Weight   1.000E+00 Projections   2.374E-02 -1.537E-02
-:INFO :  Singular value   2.211E-02 Weight   9.999E-01 Projections  -6.328E-04  1.034E-02
-:INFO :  Singular value   8.806E-04 Weight   9.254E-01 Projections   4.345E-06  1.888E-02
-:INFO :  Singular value   4.429E-05 Weight   3.043E-02 Projections  -1.765E-03  4.443E-04
-:INFO :  Singular value   5.569E-06 Weight   4.961E-04 Projections   2.228E-02 -1.325E-05
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     2.06  1.043E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     1.47  4.474E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.161D+00  0.200D+00  0.488D+02  0.161D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.73 RED 1.045 PRED 0.007 NEXT 0.003 COND 1.02E+00
-:INFOA :   Angle     MSEC  to MSR1 Full      12.91
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 3.169E-04 |PRATT|= 5.075E-02 ANGLE=  42.9 DEGREES
-:DIRQ :  |MSR1|= 3.079E-04 |PRATT|= 5.082E-02 ANGLE=  35.0 DEGREES
-:DIR  :  |MSR1|= 4.419E-04 |PRATT|= 7.182E-02 ANGLE=  39.2 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.161  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4339168
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216958
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692947
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704377
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808077
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813019
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928144
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872359
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819344
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834313
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835580
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825579
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853779
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869871
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707833
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.617          0.000          0.000        -25.617 partial forces
-:FOR002:   2.ATOM         50.751        -50.560          4.396          0.000 partial forces
-:FOR003:   3.ATOM         10.769          0.019         10.769          0.000 partial forces
-:FOR004:   4.ATOM          6.498         -5.368         -3.662          0.000 partial forces
-:FOR005:   5.ATOM          4.015          0.000          0.000          4.015 partial forces
-:FOR006:   6.ATOM         34.474          0.000          0.000         34.474 partial forces
-:FOR007:   7.ATOM          2.686          0.000          0.000         -2.686 partial forces
-:FOR008:   8.ATOM          9.012          0.000          0.000         -9.012 partial forces
-:FOR009:   9.ATOM          4.822          0.000          0.000          4.822 partial forces
-:FOR010:  10.ATOM          0.707          0.000          0.000          0.707 partial forces
-:FOR011:  11.ATOM          1.826          0.000          0.000          1.826 partial forces
-:FOR012:  12.ATOM          3.335          1.856          2.770          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.808         22.185          0.000 partial forces
-:FCA002:   2.ATOM                       -50.560          4.396          0.000 partial forces
-:FCA003:   3.ATOM                         0.019         10.769          0.000 partial forces
-:FCA004:   4.ATOM                        -5.368         -3.662          0.000 partial forces
-:FCA005:   5.ATOM                         2.008          3.477          0.000 partial forces
-:FCA006:   6.ATOM                        17.237         29.855          0.000 partial forces
-:FCA007:   7.ATOM                        -2.686          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.506         -7.805          0.000 partial forces
-:FCA009:   9.ATOM                         4.822          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.353          0.612          0.000 partial forces
-:FCA011:  11.ATOM                         1.826          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.856          2.770          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.789804463    14.789804463     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.382002936   -24.794717985     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.021825891    10.779993422     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.198439266    -6.761084642     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.318089357     4.636178714     0.000000000 partial forces
-:FGL006:   6.ATOM                19.903506335    39.807012670     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.101281221    -1.550640611     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.203164619   -10.406329238     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.568130518     2.784065259     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.407974839     0.815949679     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.108778597     1.054389299     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.143565997     3.842167706     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE023: 23. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75943   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12179     0.19377
-                               V22  TOT/SRF=     1.25681    -1.00290
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12291    0.00000    0.00000       -1.12291    0.00000    0.00000
-              0.00000   -3.63652    0.00000        0.00000   -3.63652    0.00000
-              0.00000    0.00000    4.75943        0.00000    0.00000    4.75943
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52813
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22281   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92501    -1.05268
-                               V22  TOT/SRF=     0.36897    -0.09773
-                               V22M TOT/SRF=    -0.54427    -0.04467
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74243   -0.54427    0.00000       -0.45386    0.00000    0.00000
-             -0.54427   -1.48038    0.00000        0.00000   -1.76896    0.00000
-              0.00000    0.00000    2.22281        0.00000    0.00000    2.22281
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5302  0.0000
-                                     -0.5302  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59164
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31113   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00150    -1.00572
-                               V22  TOT/SRF=     0.54347    -0.00446
-                               V22M TOT/SRF=    -0.09181     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61209   -0.09181    0.00000       -0.60439    0.00000    0.00000
-             -0.09181   -1.69904    0.00000        0.00000   -1.70674    0.00000
-              0.00000    0.00000    2.31113        0.00000    0.00000    2.31113
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47697
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70007   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33833    -0.99700
-                               V22  TOT/SRF=     0.03094    -0.01046
-                               V22M TOT/SRF=    -0.18118    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31909   -0.18118    0.00000       -1.16623    0.00000    0.00000
-             -0.18118   -1.38097    0.00000        0.00000   -1.53384    0.00000
-              0.00000    0.00000    2.70007        0.00000    0.00000    2.70007
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8437  0.0000
-                                     -0.8437  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13615
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63513   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21724     0.50199
-                               V22  TOT/SRF=     1.93236    -0.86203
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63513    0.00000    0.00000        2.63513    0.00000    0.00000
-              0.00000   -1.22958    0.00000        0.00000   -1.22958    0.00000
-              0.00000    0.00000   -1.40555        0.00000    0.00000   -1.40555
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06678
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90542   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16102     0.53933
-                               V22  TOT/SRF=     1.23510    -0.95281
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90542    0.00000    0.00000        1.90542    0.00000    0.00000
-              0.00000   -0.56479    0.00000        0.00000   -0.56479    0.00000
-              0.00000    0.00000   -1.34063        0.00000    0.00000   -1.34063
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40717
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77934   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21832     0.48675
-                               V22  TOT/SRF=     2.07594    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77934    0.00000    0.00000        2.77934    0.00000    0.00000
-              0.00000   -1.37255    0.00000        0.00000   -1.37255    0.00000
-              0.00000    0.00000   -1.40679        0.00000    0.00000   -1.40679
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01232
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91619   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30521     0.50417
-                               V22  TOT/SRF=     2.16263    -0.84689
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91619    0.00000    0.00000        2.91619    0.00000    0.00000
-              0.00000   -1.40907    0.00000        0.00000   -1.40907    0.00000
-              0.00000    0.00000   -1.50713        0.00000    0.00000   -1.50713
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03363
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66383   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09787     0.50145
-                               V22  TOT/SRF=     2.02997    -0.86348
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66383    0.00000    0.00000        2.66383    0.00000    0.00000
-              0.00000   -1.39611    0.00000        0.00000   -1.39611    0.00000
-              0.00000    0.00000   -1.26772        0.00000    0.00000   -1.26772
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04820
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81683   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22274     0.49599
-                               V22  TOT/SRF=     2.11088    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81683    0.00000    0.00000        2.81683    0.00000    0.00000
-              0.00000   -1.40493    0.00000        0.00000   -1.40493    0.00000
-              0.00000    0.00000   -1.41190        0.00000    0.00000   -1.41190
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00247
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90267   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29116     0.48536
-                               V22  TOT/SRF=     2.15722    -0.85547
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90267    0.00000    0.00000        2.90267    0.00000    0.00000
-              0.00000   -1.41177    0.00000        0.00000   -1.41177    0.00000
-              0.00000    0.00000   -1.49090        0.00000    0.00000   -1.49090
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61300   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26293    -1.00627
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04273     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28353   -0.04273    0.00000       -1.25799    0.00000    0.00000
-             -0.04273   -1.32947    0.00000        0.00000   -1.35502    0.00000
-              0.00000    0.00000    2.61300        0.00000    0.00000    2.61300
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03713
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38548   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06589    -1.02354
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19274    0.00000    0.00000       -1.19274    0.00000    0.00000
-              0.00000   -1.19274    0.00000        0.00000   -1.19274    0.00000
-              0.00000    0.00000    2.38548        0.00000    0.00000    2.38548
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.754351729      0.000000000      0.000000000   -188.754351729
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.369309758    -52.793182016    -16.692525147      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.312761822     35.272306984     14.957676239      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.875415387     -4.400618680    -17.325271441      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.173638392      0.000000000      0.000000000      9.173638392
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.133220627      0.000000000      0.000000000     48.133220627
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.029531234      0.000000000      0.000000000     -4.029531234
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.308311822      0.000000000      0.000000000    -15.308311822
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.375675445      0.000000000      0.000000000     11.375675445
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.045118983      0.000000000      0.000000000      1.045118983
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.297862795      0.000000000      0.000000000      6.297862795
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.606302977      5.104247694      6.929293355      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708095E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708095E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903960E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903960E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907153E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907153E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866876E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866876E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894042E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894042E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146363E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146363E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892966E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892966E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884186E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884186E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912254E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912254E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889910E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889910E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887248E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887248E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955181E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955181E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977278E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977278E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20545565   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69371   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83354  -2.69371  -1.13983 v5,v5c,v5x  -0.00879   0.12968  -0.13847
-:VZERY:v0,v0c,v0x  -0.17547   0.00000  -0.17547 v5,v5c,v5x  -0.17547   0.00000  -0.17547
-:VZERX:v0,v0c,v0x  -0.27556  -0.08304  -0.19253 v5,v5c,v5x  -0.12065   0.04148  -0.16213
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642739   -1.6011474   -1.6011474   -1.5965152   -1.5965152
-:EIG00006:      -1.5955017   -1.5630582   -1.4624831   -1.4616560   -1.4616560
-:EIG00011:      -1.4551609   -1.4551609   -1.4313787   -1.3947825   -1.3947825
-:EIG00016:      -1.3932431   -1.3868184   -1.3868184   -1.3284267   -1.2344186
-:EIG00021:      -1.2327850   -1.2327850   -1.2292369   -1.2292369   -1.1866113
-:EIG00026:      -1.1573318   -1.1571104   -1.1571104   -1.1370964   -1.1370964
-:EIG00031:      -1.0990552   -1.0580195   -1.0569547   -1.0569547   -1.0364649
-:EIG00036:      -1.0364649   -0.9591755   -0.8804953   -0.8804953   -0.8804307
-:EIG00041:      -0.8739447   -0.8739447   -0.8673617   -0.8658411   -0.8631961
-:EIG00046:      -0.8631961   -0.8283212   -0.8283212   -0.7741970   -0.7624628
- 
-:EIG00051:      -0.7587066   -0.7568633   -0.7568633   -0.7294307   -0.7294307
-:EIG00056:      -0.7132388   -0.6844099   -0.6844099   -0.6806277   -0.6806277
-:EIG00061:      -0.6804014   -0.6698580   -0.6688587   -0.6688587   -0.6653733
-:EIG00066:      -0.6653733   -0.6652928   -0.6650307   -0.6626140   -0.6626140
-:EIG00071:      -0.6467543   -0.5840183   -0.5840183   -0.5427101   -0.5360973
-:EIG00076:      -0.5360973   -0.5323478   -0.5256721   -0.5245099   -0.5245099
-:EIG00081:      -0.5217665   -0.5217665   -0.5118322   -0.4979026   -0.4566904
-:EIG00086:      -0.4566904   -0.4563098   -0.4548918   -0.4548918   -0.4335478
-:EIG00091:      -0.4335478   -0.3957354   -0.3075702   -0.3075702   -0.3072632
-:EIG00096:      -0.3058172   -0.3058172   -0.2210694   -0.1934144   -0.1934144
- 
-:EIG00101:      -0.1000924   -0.0985799   -0.0985799   -0.0907862   -0.0907862
-:EIG00106:      -0.0374363    0.0420610    0.0420610    0.0468442    0.0489828
-:EIG00111:       0.0524973    0.0524973    0.1019961    0.1090124    0.1093451
-:EIG00116:       0.1411167    0.1411417    0.1411417    0.1441396    0.1441396
-:EIG00121:       0.1535208    0.1722700    0.1792897    0.1792897    0.1855539
-:EIG00126:       0.1855539    0.1887377    0.1977458    0.1984524    0.1984524
-:EIG00131:       0.2001961    0.2001961    0.2012377    0.2040103    0.2064612
-:EIG00136:       0.2064612    0.2067926    0.2067926    0.2087656    0.2133783
-:EIG00141:       0.2820898    0.2827690    0.2846495    0.2846495    0.2851435
-:EIG00146:       0.2851435    0.3069040    0.3078179    0.3078179    0.3099625
- 
-:EIG00151:       0.3099625    0.3130365    0.3251562    0.3307985    0.3313983
-:EIG00156:       0.3313983    0.3332602    0.3332602    0.3383306    0.3393338
-:EIG00161:       0.3393338    0.3402120    0.3431335    0.3465918    0.3465918
-:EIG00166:       0.3669620    0.3871273    0.3893741    0.3893741    0.3894440
-:EIG00171:       0.3897715    0.3897715    0.3927983    0.3996042    0.3996042
-:EIG00176:       0.4007601    0.4007601    0.4011515    0.4023735    0.4059413
-:EIG00181:       0.4059413    0.4064865    0.4100375    0.4100375    0.4247950
-:EIG00186:       0.4263433    0.4263433    0.4281501    0.4281501    0.4285756
-:EIG00191:       0.4338496    0.4338496    0.4344482    0.4344482    0.4348215
-:EIG00196:       0.4389577    0.4419828    0.4501153    0.4501153    0.4618731
- 
-:EIG00201:       0.4618731    0.4654737    0.4654737    0.4656311    0.4732121
-:EIG00206:       0.4732121    0.4739873    0.4739873    0.4742386    0.4745827
-:EIG00211:       0.4813005    0.4826141    0.4826141    0.4850991    0.4850991
-:EIG00216:       0.4875513    0.4876568    0.4876568    0.4880772    0.4880772
-:EIG00221:       0.4883584    0.4885683    0.4958748    0.4973827    0.4973827
-:EIG00226:       0.4988928    0.4988928    0.4991799    0.5005925    0.5005925
-:EIG00231:       0.5018407    0.5023275    0.5023275    0.5062421    0.5572317
-:EIG00236:       0.5692405    0.5714679    0.5714679    0.5715091    0.5722253
-:EIG00241:       0.5722253    0.5939287    0.5969267    0.5972965    0.5972965
-:EIG00246:       0.5987593    0.5987593    0.5997453    0.6014220    0.6014220
- 
-:EIG00251:       0.6051862    0.6051862    0.6056434    0.6067310    0.6070695
-:EIG00256:       0.6185185    0.6185185    0.6191225    0.6193568    0.6193568
-:EIG00261:       0.6193737    0.6242086    0.6264802    0.6264802    0.6307683
-:EIG00266:       0.6312010    0.6312010    0.6325327    0.6358336    0.6358336
-:EIG00271:       0.6462626    0.6473659    0.6473659    0.6508681    0.6508681
-:EIG00276:       0.6511680    0.6522877    0.6522877    0.6664060    0.6747409
-:EIG00281:       0.6747409    0.6752090    0.6752090    0.6757467    0.6758978
-:EIG00286:       0.6818704    0.6870597    0.6870597    0.6882109    0.6882109
-:EIG00291:       0.6890399    0.6895720    0.6895720    0.6921067    0.6935055
-:EIG00296:       0.6935055    0.6956964    0.7000711    0.7002135    0.7007648
- 
-:EIG00301:       0.7012364    0.7012364    0.7022346    0.7022346    0.7060780
-:EIG00306:       0.7123841    0.7132880    0.7132880    0.7143828    0.7143828
-:EIG00311:       0.7144581    0.7173439    0.7173439    0.7176719    0.7181147
-:EIG00316:       0.7181147    0.7185633    0.7185633    0.7247144    0.7669547
-:EIG00321:       0.7678145    0.7678145    0.7685774    0.7691324    0.7691324
-:EIG00326:       0.7748076    0.7751380    0.7768811    0.7768811    0.7781448
-:EIG00331:       0.7781448    0.7784987    0.7848471    0.7870077    0.7876798
-:EIG00336:       0.7876798    0.7878473    0.7878473    0.7886056    0.7886056
-:EIG00341:       0.7888380    0.7894208    0.7894836    0.7894836    0.7998224
-:EIG00346:       0.8077388    0.8081513    0.8081513    0.8086832    0.8086832
- 
-:EIG00351:       0.8097199    0.8097199    0.8098302    0.8103158    0.8115822
-:EIG00356:       0.8115822    0.8146461    0.8146461    0.8366313    0.8550518
-:EIG00361:       0.8588167    0.8588167    0.8626375    0.8626375    0.8631905
-:EIG00366:       0.8633681    0.8634353    0.8634353    0.8650385    0.8650385
-:EIG00371:       0.8691078    0.8691078    0.8694016    0.8719414    0.8758118
-:EIG00376:       0.8758118    0.8768549    0.8768549    0.8778364    0.8779277
-:EIG00381:       0.8782240    0.8800877    0.8805738    0.8805738    0.8821942
-:EIG00386:       0.8825531    0.8825531    0.9020022    0.9020022    0.9027367
-:EIG00391:       0.9027367    0.9030628    0.9030628    0.9035993    0.9038935
-:EIG00396:       0.9045881    0.9052706    0.9052706    0.9073714    0.9078173
- 
-:EIG00401:       0.9088614    0.9088614    0.9109655    0.9109655    0.9115272
-:EIG00406:       0.9208799    0.9208799    0.9224077    0.9276797    0.9276797
-:EIG00411:       0.9284883    0.9291321    0.9291321    0.9512653    0.9575174
-:EIG00416:       0.9575174    0.9583225    0.9584049    0.9587287    0.9587287
-:EIG00421:       0.9604001    0.9604001    0.9631149    0.9699317    0.9699317
-:EIG00426:       0.9801097    0.9803561    0.9803561    0.9809849    0.9832769
-:EIG00431:       0.9832769    0.9936319    0.9954014    0.9963050    0.9963050
-:EIG00436:       0.9963840    0.9974951    0.9974951    0.9979227    0.9994920
-:EIG00441:       0.9994920    1.0017690    1.0017690    1.0039266    1.0114035
-:EIG00446:       1.0114035    1.0115384    1.0134111    1.0134111    1.0162964
- 
-:EIG00451:       1.0221078    1.0221078    1.0239966    1.0269702    1.0326912
-:EIG00456:       1.0326912    1.0332985    1.0332985    1.0352954    1.0352954
-:EIG00461:       1.0357021    1.0370224    1.0374095    1.0412337    1.0412337
-:EIG00466:       1.0465592    1.0465592    1.0497394    1.0579337    1.0609988
-:EIG00471:       1.0611563    1.0611563    1.0623473    1.0623473    1.0643252
-:EIG00476:       1.0643252    1.0643255    1.0713405    1.0713405    1.0804014
-:EIG00481:       1.0975705    1.1298155    1.1298437    1.1298437    1.1339964
-:EIG00486:       1.1339964    1.1493501    1.1526839    1.1526839    1.1557713
-:EIG00491:       1.1563504    1.1563504    1.1573362    1.1585671    1.1585671
-:EIG00496:       1.1594321    1.1594321    1.1664080    1.1755582    1.1821962
- 
-:EIG00501:       1.1840761    1.1840761    1.1847038    1.1849189    1.1849189
-:EIG00506:       1.1887024    1.1937069    1.1996934    1.1996934    1.2016056
-:EIG00511:       1.2040757    1.2040757    1.2081401    1.2081401    1.2093095
-:EIG00516:       1.2093095    1.2094359    1.2119313    1.2124149    1.2132895
-:EIG00521:       1.2132895    1.2146651    1.2147099    1.2147099    1.2151010
-:EIG00526:       1.2151010    1.2165332    1.2165332    1.2185534    1.2231643
-:EIG00531:       1.2231643    1.2237113    1.2239050    1.2272646    1.2273675
-:EIG00536:       1.2273675    1.2286146    1.2286146    1.2311207    1.2378539
-:EIG00541:       1.2378539    1.2391986    1.2403690    1.2403906    1.2403906
-:EIG00546:       1.2405317    1.2410776    1.2410776    1.2412539    1.2412539
- 
-:EIG00551:       1.2416478    1.2432350    1.2434561    1.2434561    1.2509145
-:EIG00556:       1.2509145    1.2546047    1.2590396    1.2714044    1.2714044
-:EIG00561:       1.2729805    1.2739953    1.2739953    1.2775746    1.2779659
-:EIG00566:       1.2779659    1.2799254    1.2808482    1.2808482    1.2820772
-:EIG00571:       1.2951827    1.2956504    1.2979022    1.2979022    1.2999175
-:EIG00576:       1.2999175    1.3016449    1.3016449    1.3038013    1.3155154
-:EIG00581:       1.3159873    1.3159873    1.3170795    1.3197259    1.3197259
-:EIG00586:       1.3226307    1.3226307    1.3243008    1.3243008    1.3250012
-:EIG00591:       1.3262858    1.3271107    1.3271107    1.3311923    1.3341128
-:EIG00596:       1.3362086    1.3362086    1.3479421    1.3481933    1.3482100
- 
-:EIG00601:       1.3482100    1.3488671    1.3488671    1.3497178    1.3497178
-:EIG00606:       1.3501828    1.3501828    1.3509790    1.3509790    1.3513875
-:EIG00611:       1.3584590    1.3584590    1.3589471    1.3607754    1.3622736
-:EIG00616:       1.3622736    1.3632221    1.3645389    1.3708350    1.3708350
-:EIG00621:       1.3711307    1.3720370    1.3720370    1.3732891    1.3732891
-:EIG00626:       1.3742389    1.3759902    1.3759902    1.3764082    1.3767147
-:EIG00631:       1.3784020    1.3784020    1.3793415    1.3818754    1.3819875
-:EIG00636:       1.3819875    1.3840604    1.3840604    1.3847373    1.3847483
-:EIG00641:       1.3847483    1.3848269    1.3848269    1.3850527    1.3905601
-:EIG00646:       1.3963734    1.3963734    1.3969919    1.4167101    1.4171481
- 
-:EIG00651:       1.4171481    1.4173908    1.4200887    1.4264696    1.4264696
-:EIG00656:       1.4273951    1.4273951    1.4320681    1.4320681    1.4327347
-:EIG00661:       1.4346473    1.4346473    1.4352653    1.4352653    1.4357081
-:EIG00666:       1.4369786    1.4374692    1.4422488    1.4445058    1.4445058
-:EIG00671:       1.4474607    1.4510083    1.4510083    1.4516975    1.4516975
-:EIG00676:       1.4528495    1.4530971    1.4530971    1.4618632    1.4618632
-:EIG00681:       1.4629900    1.4651373    1.4697125    1.4697125    1.4719324
-:EIG00686:       1.4736000    1.4736000    1.4739482    1.4739482    1.4742405
-:EIG00691:       1.4754554    1.4800945    1.4800945    1.4807628    1.4901887
-:EIG00696:       1.4905255    1.4905255    1.4925930    1.4925930    1.4963385
- 
-:EIG00701:       1.4963385    1.4964484    1.4986167    1.5022222    1.5022222
-:EIG00706:       1.5041674    1.5041674    1.5045754    1.5050694    1.5056947
-:EIG00711:       1.5056947    1.5067406    1.5067406    1.5067769    1.5071907
-:EIG00716:       1.5071907    1.5073176    1.5245980    1.5245980    1.5257639
-:EIG00721:       1.5263390    1.5263390    1.5264140    1.5277442    1.5277442
-:EIG00726:       1.5302255    1.5416202    1.5416202    1.5426942    1.5473547
-:EIG00731:       1.5551517    1.5551517    1.5553836    1.5568866    1.5568866
-:EIG00736:       1.5580667    1.5592919    1.5692795    1.5692795    1.5725501
-:EIG00741:       1.5725501    1.5748550    1.5748550    1.5762095    1.5769487
-:EIG00746:       1.5769487    1.5771527    1.5776024    1.5776024    1.5776150
- 
-:EIG00751:       1.5819809    1.5830182    1.5846367    1.5846464    1.5846464
-:EIG00756:       1.5861126    1.5861126    1.5886986    1.5967045    1.6006977
-:EIG00761:       1.6006977    1.6037604    1.6037604    1.6040879    1.6051727
-:EIG00766:       1.6051754    1.6051754    1.6066279    1.6091987    1.6091987
-:EIG00771:       1.6098317    1.6098317    1.6107486    1.6167850    1.6183668
-:EIG00776:       1.6183668    1.6292323    1.6348759    1.6348759    1.6394609
-:EIG00781:       1.6394609    1.6400706    1.6402257    1.6424022    1.6424022
-:EIG00786:       1.6482426    1.6482426    1.6483464    1.6490836    1.6505325
-:EIG00791:       1.6505325    1.6512515    1.6516041    1.6516041    1.6528834
-:EIG00796:       1.6533865    1.6533865    1.6538695    1.6538695    1.6551658
- 
-:EIG00801:       1.6592225    1.6600591    1.6600591    1.6615125    1.6615125
-:EIG00806:       1.6623974    1.6626375    1.6626375    1.6630462    1.6640356
-:EIG00811:       1.6640356    1.6648137    1.6648189    1.6648189    1.6679694
-:EIG00816:       1.6718856    1.6767573    1.6767573    1.6790966    1.6924097
-:EIG00821:       1.6967981    1.6976999    1.6976999    1.6980242    1.6980242
-:EIG00826:       1.6992532    1.6992532    1.7017392    1.7017392    1.7032966
-:EIG00831:       1.7048136    1.7240871    1.7255628    1.7255628    1.7259485
-:EIG00836:       1.7259485    1.7297628    1.7387812    1.7555100    1.7555100
-:EIG00841:       1.7555861    1.7562950    1.7562950    1.7578246    1.7578246
-:EIG00846:       1.7581990    1.7596447    1.7596447    1.7605907    1.7605907
- 
-:EIG00851:       1.7610582    1.7636743    1.7686480    1.7686480    1.7707057
-:EIG00856:       1.7716468    1.7716468    1.7745199    1.7760773    1.7760773
-:EIG00861:       1.7810347    1.7862844    1.7867494    1.7870564    1.7870564
-:EIG00866:       1.7870614    1.7870614    1.7880899    1.7888223    1.7888223
-:EIG00871:       1.7889533    1.7889533    1.7891529    1.7904377    1.7904377
-:EIG00876:       1.7943070    1.7943070    1.7952750    1.7952750    1.7967322
-:EIG00881:       1.7973047    1.8007244    1.8016089    1.8016089    1.8075409
-:EIG00886:       1.8121249    1.8288379    1.8289776    1.8289776    1.8296745
-:EIG00891:       1.8296745    1.8331932    1.8372029    1.8372029    1.8378239
-:EIG00896:       1.8392664    1.8392664    1.8448275    1.8448275    1.8454937
- 
-:EIG00901:       1.8490780    1.8527330    1.8527330    1.8585695    1.8623684
-:EIG00906:       1.8623684    1.8682387    1.8682387    1.8709817    1.8716111
-:EIG00911:       1.8716496    1.8716496    1.8727909    1.8727909    1.8815117
-:EIG00916:       1.8866638    1.8866638    1.8893930    1.8895208    1.8895208
-:EIG00921:       1.8937585    1.8961030    1.8961030    1.9015938    1.9015938
-:EIG00926:       1.9029867    1.9037918    1.9038035    1.9038035    1.9040626
-:EIG00931:       1.9040626    1.9056304    1.9066186    1.9108220    1.9112163
-:EIG00936:       1.9112163    1.9215882    1.9215882    1.9242022    1.9250286
-:EIG00941:       1.9251134    1.9251134    1.9256054    1.9256054    1.9280137
-:EIG00946:       1.9280137    1.9286285    1.9313085    1.9395466    1.9395466
- 
-:EIG00951:       1.9396200    1.9409494    1.9409494    1.9446290    1.9446290
-:EIG00956:       1.9460074    1.9472454    1.9472454    1.9474186    1.9489972
-:EIG00961:       1.9528342    1.9528342    1.9536339    1.9538523    1.9538523
-:EIG00966:       1.9561593    1.9562085    1.9562085    1.9574449    1.9576643
-:EIG00971:       1.9577797    1.9577797    1.9608277    1.9624898    1.9636402
-:EIG00976:       1.9636402    1.9655209    1.9658506    1.9658506    1.9678156
-:EIG00981:       1.9682432    1.9682432    1.9697315    1.9700997    1.9700997
-:EIG00986:       1.9706317    1.9713552    1.9713552    1.9742121    1.9742121
-:EIG00991:       1.9746945    1.9746945    1.9765653    1.9766092    1.9766092
-:EIG00996:       1.9814097    1.9819088    1.9888812    1.9888812    1.9921123
- 
-:EIG01001:       1.9962497    1.9962497    1.9979041    1.9979041    2.0089927
-:EIG01006:       2.0089927    2.0091874    2.0093239    2.0183938    2.0218714
-:EIG01011:       2.0218714    2.0222252    2.0224557    2.0231507    2.0231507
-:EIG01016:       2.0237747    2.0247257    2.0247257    2.0264440    2.0264440
-:EIG01021:       2.0350791    2.0452261    2.0452261    2.0466206    2.0476075
-:EIG01026:       2.0477023    2.0477023    2.0481256    2.0486408    2.0487007
-:EIG01031:       2.0487007    2.0507662    2.0507662    2.0515664    2.0530132
-:EIG01036:       2.0530132    2.0546179    2.0546179    2.0587324    2.0587324
-:EIG01041:       2.0588620    2.0612778    2.0613433    2.0613433    2.0625501
-:EIG01046:       2.0625501    2.0644848    2.0649999    2.0650202    2.0650202
- 
-:EIG01051:       2.0715097    2.0724794    2.0724794    2.0738801    2.0742463
-:EIG01056:       2.0742463    2.0921722    2.0935840    2.0935840    2.0970462
-:EIG01061:       2.0994221    2.0994221    2.1067799    2.1085380    2.1085380
-:EIG01066:       2.1093476    2.1102314    2.1102314    2.1104013    2.1111492
-:EIG01071:       2.1117124    2.1117124    2.1158502    2.1158502    2.1166021
-:EIG01076:       2.1171301    2.1171301    2.1174874    2.1174874    2.1181431
-:EIG01081:       2.1214413    2.1218955    2.1218955    2.1229609    2.1229609
-:EIG01086:       2.1233183    2.1276979    2.1400463    2.1400463    2.1504401
-:EIG01091:       2.1504401    2.1510355    2.1519405    2.1519405    2.1536079
-:EIG01096:       2.1537947    2.1539384    2.1568187    2.1568187    2.1589857
- 
-:EIG01101:       2.1589857    2.1597696    2.1621327    2.1621327    2.1627723
-:EIG01106:       2.1627806    2.1627806    2.1632617    2.1632617    2.1634571
-:EIG01111:       2.1637021    2.1650626    2.1650626    2.1655916    2.1655916
-:EIG01116:       2.1700595    2.1701788    2.1703805    2.1703805    2.1705084
-:EIG01121:       2.1722769    2.1722769    2.1757978    2.1763546    2.1763546
-:EIG01126:       2.1821027    2.1841374    2.1841374    2.1847475    2.1856415
-:EIG01131:       2.1859308    2.1863879    2.1863879    2.1864514    2.1864514
-:EIG01136:       2.1871855    2.1871855    2.1877743    2.1877743    2.1904484
-:EIG01141:       2.1910560    2.1930344    2.1930344    2.1980858    2.2000373
-:EIG01146:       2.2003835    2.2003835    2.2018093    2.2018093    2.2023468
- 
-:EIG01151:       2.2068026    2.2079158    2.2079158    2.2086261    2.2088746
-:EIG01156:       2.2088746    2.2090137    2.2090137    2.2099766    2.2099766
-:EIG01161:       2.2101191    2.2111906    2.2118134    2.2118134    2.2121205
-:EIG01166:       2.2127083    2.2137762    2.2137762    2.2150121    2.2167103
-:EIG01171:       2.2168150    2.2168150    2.2183255    2.2183255    2.2200691
-:EIG01176:       2.2203674    2.2203674    2.2207326    2.2207326    2.2211043
-:EIG01181:       2.2216225    2.2216225    2.2223229    2.2223229    2.2231991
-:EIG01186:       2.2246874    2.2252828    2.2252828    2.2286941    2.2306607
-:EIG01191:       2.2431300    2.2433082    2.2433082    2.2433840    2.2433840
-:EIG01196:       2.2447010    2.2448140    2.2448140    2.2489806    2.2489806
- 
-:EIG01201:       2.2496411    2.2527997    2.2527997    2.2544269    2.2558225
-:EIG01206:       2.2558225    2.2566576    2.2577186    2.2603511    2.2603511
-:EIG01211:       2.2717767    2.2717767    2.2722400    2.2739928    2.2739928
-:EIG01216:       2.2749101    2.2930377    2.3049951    2.3049951    2.3065614
-:EIG01221:       2.3104447    2.3104447    2.3369929    2.3410549    2.3410549
-:EIG01226:       2.3436370    2.3436370    2.3443084    2.3465524    2.3485511
-:EIG01231:       2.3489668    2.3489668    2.3508243    2.3511768    2.3511768
-:EIG01236:       2.3547321    2.3560673    2.3560673    2.3566089    2.3566089
-:EIG01241:       2.3609862    2.3789328    2.3789328    2.3792752    2.3810391
-:EIG01246:       2.3810391    2.3866739    2.3946334    2.3948100    2.3948100
- 
-:EIG01251:       2.3955879    2.3955879    2.3970572    2.3970572    2.3979502
-:EIG01256:       2.3985620    2.3985872    2.3992738    2.3992738    2.3997296
-:EIG01261:       2.3998017    2.3998017    2.4021718    2.4021718    2.4046052
-:EIG01266:       2.4046052    2.4099228    2.4099228    2.4100877    2.4127980
-:EIG01271:       2.4129826    2.4129826    2.4132995    2.4135194    2.4135194
-:EIG01276:       2.4143357    2.4161275    2.4161275    2.4162819    2.4177662
-:EIG01281:       2.4180080    2.4180080    2.4186362    2.4186362    2.4198739
-:EIG01286:       2.4198739    2.4203963    2.4208360    2.4208360    2.4216075
-:EIG01291:       2.4216075    2.4232884    2.4243999    2.4278220    2.4278220
-:EIG01296:       2.4315573    2.4360426    2.4399504    2.4403734    2.4403734
- 
-:EIG01301:       2.4409334    2.4423055    2.4423055    2.4424913    2.4424913
-:EIG01306:       2.4432163    2.4432163    2.4450276    2.4510344    2.4510344
-:EIG01311:       2.4521126    2.4522540    2.4522540    2.4542692    2.4558087
-:EIG01316:       2.4558087    2.4607151    2.4620539    2.4620539    2.4620698
-:EIG01321:       2.4672533    2.4679323    2.4679323    2.4690034    2.4690034
-:EIG01326:       2.4696939    2.4713339    2.4713339    2.4726613    2.4729705
-:EIG01331:       2.4729705    2.4752007    2.4752007    2.4781381    2.4804835
-:EIG01336:       2.4830312    2.4830312    2.4839058    2.4889602    2.4906400
-:EIG01341:       2.4906400    2.4912389    2.4912389    2.4971703
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454892   -0.398944  2.00000000
-:BAN00090:  90   -0.437560   -0.396887  2.00000000
-:BAN00091:  91   -0.433548   -0.390950  2.00000000
-:BAN00092:  92   -0.395735   -0.369700  2.00000000
-:BAN00093:  93   -0.383147   -0.307570  2.00000000
-:BAN00094:  94   -0.382636   -0.307570  2.00000000
-:BAN00095:  95   -0.375959   -0.307263  2.00000000
-:BAN00096:  96   -0.340193   -0.299907  2.00000000
-:BAN00097:  97   -0.305817   -0.268444  2.00000000
-:BAN00098:  98   -0.221749   -0.204661  1.89903421
-:BAN00099:  99   -0.205174   -0.193414  0.10096579
-:BAN00100: 100   -0.197591   -0.193414  0.00000000
-:BAN00101: 101   -0.156409   -0.100092  0.00000000
-:BAN00102: 102   -0.099441   -0.071653  0.00000000
-:BAN00103: 103   -0.098580   -0.058629  0.00000000
-:BAN00104: 104   -0.090786   -0.043052  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051308942
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827983
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45379    -5.10260     4.64880       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970084
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53590    -0.50747    -2.55077     4.08665       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970603
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48443    -0.12203    -2.64785     4.13229       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981026
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21182    -0.19185    -2.30300     4.51482       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980958
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46468    -2.13428    -2.33041       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992255
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83873    -1.52016    -2.31857       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987346
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61783    -2.31748    -2.30035       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982037
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72888    -2.29376    -2.43514       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983004
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49733    -2.31456    -2.18277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62954    -2.30993    -2.31959       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71156    -2.32204    -2.38951       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984894
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7525    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21604    -0.05205    -2.23972     4.45576       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986238
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244857      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.881208210
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.145163413      0.000000000      0.000000000    163.145163413
-
-:1S 001: 1S                 -19.801504787 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.228483065      2.269164142     21.106856406      0.000000000
-
-:1S 002: 1S                 -19.739709047 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.507354411    -35.259331251     -4.189484099      0.000000000
-
-:1S 003: 1S                 -19.734680297 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.705709036     -0.959711785     13.672066906      0.000000000
-
-:1S 004: 1S                 -19.721550000 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.162275724      0.000000000      0.000000000     -5.162275724
-
-:1S 005: 1S                 -19.719937197 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.637992546      0.000000000      0.000000000    -13.637992546
-
-:1S 006: 1S                 -19.705268874 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.346441430      0.000000000      0.000000000      1.346441430
-
-:1S 007: 1S                 -19.720636618 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.285808584      0.000000000      0.000000000      6.285808584
-
-:1S 008: 1S                 -19.714733873 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.564231628      0.000000000      0.000000000     -6.564231628
-
-:1S 009: 1S                 -19.718075035 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.344039233      0.000000000      0.000000000     -0.344039233
-
-:1S 010: 1S                 -19.718109305 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.474696921      0.000000000      0.000000000     -4.474696921
-
-:1S 011: 1S                 -19.711761227 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280301466     -3.252734381     -4.159483455      0.000000000
-
-:1S 012: 1S                 -19.710600982 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700884694 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778085        0.000000      122.811087      127.589172
-:RTO002:   2        4.611224        0.000000      122.765192      127.376416
-:RTO003:   3        4.610195        0.000000      122.763706      127.373900
-:RTO004:   4        4.607475        0.000000      122.759055      127.366530
-:RTO005:   5        4.605651        0.000000      122.758805      127.364457
-:RTO006:   6        4.606462        0.000000      122.752327      127.358788
-:RTO007:   7        4.610182        0.000000      122.755739      127.365921
-:RTO008:   8        4.610606        0.000000      122.758579      127.369185
-:RTO009:   9        4.604275        0.000000      122.757805      127.362079
-:RTO010:  10        4.607983        0.000000      122.757673      127.365656
-:RTO011:  11        4.610081        0.000000      122.758185      127.368267
-:RTO012:  12        4.601886        0.000000      122.756929      127.358815
-:RTO013:  13        4.590486        0.000000      122.756838      127.347324
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143578
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277427
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698392
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703583
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807810
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807126
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920080
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9870997
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817892
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827587
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834218
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824212
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846473
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859917
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4339168
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216958
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692947
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704377
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808077
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813019
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928144
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872359
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819344
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834313
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835580
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825579
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853779
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869871
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072813
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006494
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001728
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000611
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007099
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009686
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001594
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001678
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008043
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001580
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001580
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008727
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011890
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072813 for atom    1 spin 1)      0.0008765
-:BIG check (qbig,qrms,qtot)    0.243D-02   0.133D-02   0.876D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          22        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70135 DISTAN  1.101E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33950 DISTAN  3.753E-02 % 
- Step History
- 1  1.3853E-01  5.7192E-01  5.7277E-02  1.0000E+00
- 2  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 3  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 4  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 5  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 6  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 7  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 8  1.6085E-01  1.0452E+00  3.0727E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   14
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.205945E+00   0.000000E+00   2.813156E-02   7.099300E+00   9.206071E+00   0.000000E+00
-   2   3.837510E-01   0.000000E+00   2.142528E-02   6.945548E-01   1.140404E+00   0.000000E+00
-   3   3.060517E-02   0.000000E+00  -6.390870E-05   1.322038E-01   1.922963E-01   0.000000E+00
-   4   1.224506E-02   0.000000E+00   6.995078E-01   5.256567E-02   7.701648E-02   0.000000E+00
-   5   2.667413E-03   0.000000E+00   6.783943E-01   1.954707E-02   1.822558E-02   0.000000E+00
-   6   2.848163E-06   0.000000E+00   5.391541E-01   1.459662E-03   6.425879E-04   1.542205E-04
-   7   2.891790E-05   0.000000E+00   6.422566E-03   3.631980E-04   6.425879E-04  -1.542205E-04
-   8   6.021394E-05   0.000000E+00   6.623342E-01   5.492598E-06   7.072832E-06   0.000000E+00
- 
-:INFO : <Y>/<S>   0.192D+01  0.322D+01
-:INFO :   Ratio Explained   3.928E-06
-Expected diagonalization  1.1250E-05  2.5000E-04
-:INFO :  Singular value   9.445E+00 Weight   1.000E+00 Projections   6.803E-03 -2.612E-02
-:INFO :  Singular value   1.136E+00 Weight   1.000E+00 Projections   2.493E-03 -8.416E-03
-:INFO :  Singular value   1.910E-01 Weight   1.000E+00 Projections   3.248E-02 -1.739E-02
-:INFO :  Singular value   7.710E-02 Weight   1.000E+00 Projections  -1.287E-03  6.308E-03
-:INFO :  Singular value   1.806E-02 Weight   9.998E-01 Projections  -1.886E-04 -8.785E-03
-:INFO :  Singular value   7.911E-04 Weight   9.092E-01 Projections  -5.472E-04 -2.770E-02
-:INFO :  Singular value   5.487E-04 Weight   8.281E-01 Projections   2.890E-02 -2.273E-03
-:INFO :  Singular value   7.061E-06 Weight   7.971E-04 Projections   2.513E-04 -6.509E-05
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   172.40  4.858E-01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.74  3.531E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy    -0.99
-:INFO :  Bounds         0.161D+00  0.200D+00  0.481D+02  0.161D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.73 RED 0.993 PRED 0.003 NEXT 0.003 COND 1.18E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       4.13
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 7.288E-04 |PRATT|= 5.038E-02 ANGLE=  32.4 DEGREES
-:DIRQ :  |MSR1|= 7.538E-04 |PRATT|= 5.044E-02 ANGLE=  30.7 DEGREES
-:DIR  :  |MSR1|= 1.049E-03 |PRATT|= 7.129E-02 ANGLE=  31.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.161  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338005
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217226
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693022
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704394
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808105
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9812988
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928103
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872381
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819385
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834259
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835602
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825596
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853736
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869829
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707866
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.609          0.000          0.000        -25.609 partial forces
-:FOR002:   2.ATOM         50.716        -50.524          4.414          0.000 partial forces
-:FOR003:   3.ATOM         10.768          0.013         10.768          0.000 partial forces
-:FOR004:   4.ATOM          6.487         -5.360         -3.653          0.000 partial forces
-:FOR005:   5.ATOM          4.011          0.000          0.000          4.011 partial forces
-:FOR006:   6.ATOM         34.495          0.000          0.000         34.495 partial forces
-:FOR007:   7.ATOM          2.683          0.000          0.000         -2.683 partial forces
-:FOR008:   8.ATOM          9.023          0.000          0.000         -9.023 partial forces
-:FOR009:   9.ATOM          4.811          0.000          0.000          4.811 partial forces
-:FOR010:  10.ATOM          0.701          0.000          0.000          0.701 partial forces
-:FOR011:  11.ATOM          1.823          0.000          0.000          1.823 partial forces
-:FOR012:  12.ATOM          3.332          1.852          2.770          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.805         22.178          0.000 partial forces
-:FCA002:   2.ATOM                       -50.524          4.414          0.000 partial forces
-:FCA003:   3.ATOM                         0.013         10.768          0.000 partial forces
-:FCA004:   4.ATOM                        -5.360         -3.653          0.000 partial forces
-:FCA005:   5.ATOM                         2.006          3.474          0.000 partial forces
-:FCA006:   6.ATOM                        17.248         29.874          0.000 partial forces
-:FCA007:   7.ATOM                        -2.683          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.511         -7.814          0.000 partial forces
-:FCA009:   9.ATOM                         4.811          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.351          0.607          0.000 partial forces
-:FCA011:  11.ATOM                         1.823          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.852          2.770          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.785471768    14.785471768     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.340110640   -24.755724061     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.014983086    10.775683683     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.189576474    -6.747992772     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.315961316     4.631922632     0.000000000 partial forces
-:FGL006:   6.ATOM                19.915829218    39.831658437     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.098165241    -1.549082621     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.209144673   -10.418289346     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.555776766     2.777888383     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.404768582     0.809537165     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.105210616     1.052605308     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.137943419     3.838781610     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE024: 24. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75482   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11780     0.19337
-                               V22  TOT/SRF=     1.25818    -1.00275
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11923    0.00000    0.00000       -1.11923    0.00000    0.00000
-              0.00000   -3.63559    0.00000        0.00000   -3.63559    0.00000
-              0.00000    0.00000    4.75482        0.00000    0.00000    4.75482
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52922
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22325   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92539    -1.05260
-                               V22  TOT/SRF=     0.36904    -0.09772
-                               V22M TOT/SRF=    -0.54384    -0.04463
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74259   -0.54384    0.00000       -0.45439    0.00000    0.00000
-             -0.54384   -1.48066    0.00000        0.00000   -1.76886    0.00000
-              0.00000    0.00000    2.22325        0.00000    0.00000    2.22325
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5299  0.0000
-                                     -0.5299  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59124
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31181   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00209    -1.00565
-                               V22  TOT/SRF=     0.54307    -0.00451
-                               V22M TOT/SRF=    -0.09183     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61283   -0.09183    0.00000       -0.60513    0.00000    0.00000
-             -0.09183   -1.69898    0.00000        0.00000   -1.70669    0.00000
-              0.00000    0.00000    2.31181        0.00000    0.00000    2.31181
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47649
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70012   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33838    -0.99699
-                               V22  TOT/SRF=     0.03096    -0.01046
-                               V22M TOT/SRF=    -0.18107    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31910   -0.18107    0.00000       -1.16636    0.00000    0.00000
-             -0.18107   -1.38102    0.00000        0.00000   -1.53376    0.00000
-              0.00000    0.00000    2.70012        0.00000    0.00000    2.70012
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8435  0.0000
-                                     -0.8435  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13607
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63554   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21738     0.50198
-                               V22  TOT/SRF=     1.93268    -0.86199
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63554    0.00000    0.00000        2.63554    0.00000    0.00000
-              0.00000   -1.22983    0.00000        0.00000   -1.22983    0.00000
-              0.00000    0.00000   -1.40571        0.00000    0.00000   -1.40571
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06674
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90641   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16119     0.53930
-                               V22  TOT/SRF=     1.23599    -0.95271
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90641    0.00000    0.00000        1.90641    0.00000    0.00000
-              0.00000   -0.56557    0.00000        0.00000   -0.56557    0.00000
-              0.00000    0.00000   -1.34083        0.00000    0.00000   -1.34083
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40666
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77929   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21824     0.48676
-                               V22  TOT/SRF=     2.07594    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77929    0.00000    0.00000        2.77929    0.00000    0.00000
-              0.00000   -1.37258    0.00000        0.00000   -1.37258    0.00000
-              0.00000    0.00000   -1.40671        0.00000    0.00000   -1.40671
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01228
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91618   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30527     0.50416
-                               V22  TOT/SRF=     2.16258    -0.84689
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91618    0.00000    0.00000        2.91618    0.00000    0.00000
-              0.00000   -1.40898    0.00000        0.00000   -1.40898    0.00000
-              0.00000    0.00000   -1.50719        0.00000    0.00000   -1.50719
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03368
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66430   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09813     0.50142
-                               V22  TOT/SRF=     2.03030    -0.86344
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66430    0.00000    0.00000        2.66430    0.00000    0.00000
-              0.00000   -1.39629    0.00000        0.00000   -1.39629    0.00000
-              0.00000    0.00000   -1.26801        0.00000    0.00000   -1.26801
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04815
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81673   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22269     0.49599
-                               V22  TOT/SRF=     2.11080    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81673    0.00000    0.00000        2.81673    0.00000    0.00000
-              0.00000   -1.40488    0.00000        0.00000   -1.40488    0.00000
-              0.00000    0.00000   -1.41184        0.00000    0.00000   -1.41184
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00247
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90264   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29112     0.48536
-                               V22  TOT/SRF=     2.15721    -0.85547
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90264    0.00000    0.00000        2.90264    0.00000    0.00000
-              0.00000   -1.41179    0.00000        0.00000   -1.41179    0.00000
-              0.00000    0.00000   -1.49085        0.00000    0.00000   -1.49085
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02724
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61335   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26323    -1.00623
-                               V22  TOT/SRF=     0.02295     0.01016
-                               V22M TOT/SRF=    -0.04270     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28373   -0.04270    0.00000       -1.25820    0.00000    0.00000
-             -0.04270   -1.32962    0.00000        0.00000   -1.35515    0.00000
-              0.00000    0.00000    2.61335        0.00000    0.00000    2.61335
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03709
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38585   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06621    -1.02351
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19292    0.00000    0.00000       -1.19292    0.00000    0.00000
-              0.00000   -1.19292    0.00000        0.00000   -1.19292    0.00000
-              0.00000    0.00000    2.38585        0.00000    0.00000    2.38585
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.477025592      0.000000000      0.000000000   -188.477025592
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.302200784    -52.751244166    -16.602398938      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.248975265     35.208487494     14.944782275      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.851832702     -4.393287853    -17.302801873      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.154067207      0.000000000      0.000000000      9.154067207
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.122201303      0.000000000      0.000000000     48.122201303
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.032327147      0.000000000      0.000000000     -4.032327147
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.337365891      0.000000000      0.000000000    -15.337365891
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.361991465      0.000000000      0.000000000     11.361991465
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.045906480      0.000000000      0.000000000      1.045906480
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.286512358      0.000000000      0.000000000      6.286512358
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.601034635      5.096175974      6.928693039      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708360E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708360E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904258E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904258E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907054E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907054E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866881E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866881E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893994E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893994E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146282E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146282E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893013E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893013E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884238E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884238E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912218E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912218E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889930E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889930E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887253E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887253E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955161E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955161E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977234E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977234E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20823030   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69369   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83352  -2.69369  -1.13983 v5,v5c,v5x  -0.00886   0.12968  -0.13854
-:VZERY:v0,v0c,v0x  -0.17546   0.00000  -0.17546 v5,v5c,v5x  -0.17546   0.00000  -0.17546
-:VZERX:v0,v0c,v0x  -0.27552  -0.08304  -0.19248 v5,v5c,v5x  -0.12048   0.04148  -0.16196
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642704   -1.6011380   -1.6011380   -1.5965109   -1.5965109
-:EIG00006:      -1.5955079   -1.5630388   -1.4624754   -1.4616497   -1.4616497
-:EIG00011:      -1.4551535   -1.4551535   -1.4313778   -1.3947730   -1.3947730
-:EIG00016:      -1.3932403   -1.3868099   -1.3868099   -1.3284098   -1.2344065
-:EIG00021:      -1.2327822   -1.2327822   -1.2292263   -1.2292263   -1.1866066
-:EIG00026:      -1.1573258   -1.1571036   -1.1571036   -1.1370894   -1.1370894
-:EIG00031:      -1.0990461   -1.0580140   -1.0569474   -1.0569474   -1.0364529
-:EIG00036:      -1.0364529   -0.9591584   -0.8804869   -0.8804869   -0.8804195
-:EIG00041:      -0.8739376   -0.8739376   -0.8673618   -0.8658338   -0.8631905
-:EIG00046:      -0.8631905   -0.8283133   -0.8283133   -0.7741849   -0.7624611
- 
-:EIG00051:      -0.7586979   -0.7568527   -0.7568527   -0.7294258   -0.7294258
-:EIG00056:      -0.7132258   -0.6844041   -0.6844041   -0.6806251   -0.6806251
-:EIG00061:      -0.6804080   -0.6698400   -0.6688469   -0.6688469   -0.6653728
-:EIG00066:      -0.6653728   -0.6652920   -0.6650285   -0.6626071   -0.6626071
-:EIG00071:      -0.6467385   -0.5840121   -0.5840121   -0.5426999   -0.5360916
-:EIG00076:      -0.5360916   -0.5323442   -0.5256667   -0.5245076   -0.5245076
-:EIG00081:      -0.5217594   -0.5217594   -0.5117550   -0.4979022   -0.4566837
-:EIG00086:      -0.4566837   -0.4563104   -0.4548855   -0.4548855   -0.4335430
-:EIG00091:      -0.4335430   -0.3957239   -0.3075665   -0.3075665   -0.3072557
-:EIG00096:      -0.3058102   -0.3058102   -0.2210541   -0.1933313   -0.1933313
- 
-:EIG00101:      -0.1000859   -0.0985791   -0.0985791   -0.0907762   -0.0907762
-:EIG00106:      -0.0374294    0.0420651    0.0420651    0.0468445    0.0489852
-:EIG00111:       0.0525069    0.0525069    0.1020082    0.1090183    0.1093592
-:EIG00116:       0.1411240    0.1411407    0.1411407    0.1441393    0.1441393
-:EIG00121:       0.1535321    0.1722758    0.1792924    0.1792924    0.1855649
-:EIG00126:       0.1855649    0.1887557    0.1978214    0.1984563    0.1984563
-:EIG00131:       0.2001844    0.2001844    0.2012581    0.2041406    0.2064690
-:EIG00136:       0.2064690    0.2067522    0.2067522    0.2087820    0.2133981
-:EIG00141:       0.2822156    0.2828745    0.2846344    0.2846344    0.2851110
-:EIG00146:       0.2851110    0.3069842    0.3078353    0.3078353    0.3099547
- 
-:EIG00151:       0.3099547    0.3130537    0.3251687    0.3307961    0.3313987
-:EIG00156:       0.3313987    0.3332622    0.3332622    0.3383382    0.3393340
-:EIG00161:       0.3393340    0.3402225    0.3431277    0.3466031    0.3466031
-:EIG00166:       0.3669672    0.3871861    0.3893768    0.3893768    0.3894272
-:EIG00171:       0.3897807    0.3897807    0.3928611    0.3995983    0.3995983
-:EIG00176:       0.4007722    0.4007722    0.4012395    0.4023269    0.4059453
-:EIG00181:       0.4059453    0.4064953    0.4100380    0.4100380    0.4247982
-:EIG00186:       0.4263437    0.4263437    0.4281510    0.4281510    0.4285895
-:EIG00191:       0.4338372    0.4338372    0.4344401    0.4344401    0.4348231
-:EIG00196:       0.4389539    0.4420025    0.4501342    0.4501342    0.4618752
- 
-:EIG00201:       0.4618752    0.4654822    0.4654822    0.4656263    0.4732299
-:EIG00206:       0.4732299    0.4739889    0.4739889    0.4744127    0.4745025
-:EIG00211:       0.4814685    0.4826357    0.4826357    0.4850531    0.4850531
-:EIG00216:       0.4875771    0.4876580    0.4876580    0.4880769    0.4880769
-:EIG00221:       0.4883935    0.4886210    0.4959616    0.4973745    0.4973745
-:EIG00226:       0.4988923    0.4988923    0.4992065    0.5006014    0.5006014
-:EIG00231:       0.5018329    0.5023404    0.5023404    0.5063215    0.5572636
-:EIG00236:       0.5692958    0.5714428    0.5714428    0.5716504    0.5722227
-:EIG00241:       0.5722227    0.5939383    0.5969733    0.5973067    0.5973067
-:EIG00246:       0.5987714    0.5987714    0.5997590    0.6014218    0.6014218
- 
-:EIG00251:       0.6051874    0.6051874    0.6056506    0.6067419    0.6070765
-:EIG00256:       0.6185057    0.6185057    0.6191113    0.6193450    0.6193450
-:EIG00261:       0.6193662    0.6242197    0.6264974    0.6264974    0.6307676
-:EIG00266:       0.6312088    0.6312088    0.6325486    0.6358320    0.6358320
-:EIG00271:       0.6463520    0.6473730    0.6473730    0.6508858    0.6508858
-:EIG00276:       0.6512247    0.6522781    0.6522781    0.6664412    0.6747604
-:EIG00281:       0.6747604    0.6752239    0.6752239    0.6758304    0.6759123
-:EIG00286:       0.6818804    0.6870611    0.6870611    0.6882130    0.6882130
-:EIG00291:       0.6890409    0.6895783    0.6895783    0.6921096    0.6935064
-:EIG00296:       0.6935064    0.6957025    0.7000778    0.7002181    0.7007737
- 
-:EIG00301:       0.7012367    0.7012367    0.7022393    0.7022393    0.7060832
-:EIG00306:       0.7123965    0.7132713    0.7132713    0.7143664    0.7143664
-:EIG00311:       0.7144555    0.7173358    0.7173358    0.7176710    0.7181212
-:EIG00316:       0.7181212    0.7185496    0.7185496    0.7247270    0.7670245
-:EIG00321:       0.7678121    0.7678121    0.7686572    0.7691331    0.7691331
-:EIG00326:       0.7748137    0.7751821    0.7768831    0.7768831    0.7781559
-:EIG00331:       0.7781559    0.7784995    0.7850560    0.7869724    0.7877124
-:EIG00336:       0.7877124    0.7878059    0.7878059    0.7886062    0.7886062
-:EIG00341:       0.7888501    0.7894197    0.7894780    0.7894780    0.7999295
-:EIG00346:       0.8077487    0.8081709    0.8081709    0.8086910    0.8086910
- 
-:EIG00351:       0.8097436    0.8097436    0.8100816    0.8102580    0.8115524
-:EIG00356:       0.8115524    0.8146675    0.8146675    0.8366759    0.8550540
-:EIG00361:       0.8588234    0.8588234    0.8626567    0.8626567    0.8631864
-:EIG00366:       0.8633646    0.8634733    0.8634733    0.8650413    0.8650413
-:EIG00371:       0.8691096    0.8691096    0.8694028    0.8719428    0.8758255
-:EIG00376:       0.8758255    0.8768540    0.8768540    0.8778911    0.8779334
-:EIG00381:       0.8782423    0.8800981    0.8805753    0.8805753    0.8822723
-:EIG00386:       0.8825594    0.8825594    0.9019959    0.9019959    0.9027185
-:EIG00391:       0.9027185    0.9030799    0.9030799    0.9036999    0.9039045
-:EIG00396:       0.9045632    0.9052678    0.9052678    0.9075389    0.9077624
- 
-:EIG00401:       0.9088118    0.9088118    0.9109581    0.9109581    0.9115489
-:EIG00406:       0.9208900    0.9208900    0.9224455    0.9276842    0.9276842
-:EIG00411:       0.9285561    0.9290846    0.9290846    0.9513671    0.9575360
-:EIG00416:       0.9575360    0.9583381    0.9583779    0.9587402    0.9587402
-:EIG00421:       0.9604039    0.9604039    0.9631619    0.9699429    0.9699429
-:EIG00426:       0.9801579    0.9803714    0.9803714    0.9809931    0.9832826
-:EIG00431:       0.9832826    0.9936523    0.9954147    0.9962815    0.9962815
-:EIG00436:       0.9964080    0.9974800    0.9974800    0.9980239    0.9995039
-:EIG00441:       0.9995039    1.0017637    1.0017637    1.0039441    1.0114014
-:EIG00446:       1.0114014    1.0115387    1.0134124    1.0134124    1.0163571
- 
-:EIG00451:       1.0221307    1.0221307    1.0240065    1.0271229    1.0327157
-:EIG00456:       1.0327157    1.0333322    1.0333322    1.0352662    1.0352662
-:EIG00461:       1.0357731    1.0373097    1.0373786    1.0411975    1.0411975
-:EIG00466:       1.0465676    1.0465676    1.0497678    1.0579612    1.0609898
-:EIG00471:       1.0611485    1.0611485    1.0623428    1.0623428    1.0643299
-:EIG00476:       1.0643385    1.0643385    1.0713459    1.0713459    1.0804531
-:EIG00481:       1.0975620    1.1297986    1.1298511    1.1298511    1.1340068
-:EIG00486:       1.1340068    1.1493898    1.1527008    1.1527008    1.1557756
-:EIG00491:       1.1563474    1.1563474    1.1572897    1.1585635    1.1585635
-:EIG00496:       1.1594361    1.1594361    1.1664478    1.1755934    1.1822074
- 
-:EIG00501:       1.1840932    1.1840932    1.1846827    1.1849448    1.1849448
-:EIG00506:       1.1888031    1.1937173    1.1997224    1.1997224    1.2016304
-:EIG00511:       1.2040813    1.2040813    1.2081407    1.2081407    1.2093119
-:EIG00516:       1.2093119    1.2094761    1.2119307    1.2124404    1.2132756
-:EIG00521:       1.2132756    1.2146649    1.2146850    1.2146850    1.2151041
-:EIG00526:       1.2151041    1.2165341    1.2165341    1.2185927    1.2231732
-:EIG00531:       1.2231732    1.2237247    1.2239246    1.2272756    1.2273773
-:EIG00536:       1.2273773    1.2286518    1.2286518    1.2311594    1.2378400
-:EIG00541:       1.2378400    1.2392050    1.2403848    1.2403848    1.2403869
-:EIG00546:       1.2405274    1.2410871    1.2410871    1.2412607    1.2412607
- 
-:EIG00551:       1.2416790    1.2431987    1.2434103    1.2434103    1.2508936
-:EIG00556:       1.2508936    1.2546268    1.2591020    1.2714143    1.2714143
-:EIG00561:       1.2730108    1.2739995    1.2739995    1.2776423    1.2779681
-:EIG00566:       1.2779681    1.2799420    1.2808409    1.2808409    1.2821805
-:EIG00571:       1.2952070    1.2958975    1.2978665    1.2978665    1.2999211
-:EIG00576:       1.2999211    1.3016605    1.3016605    1.3040260    1.3155080
-:EIG00581:       1.3159922    1.3159922    1.3171041    1.3197302    1.3197302
-:EIG00586:       1.3226410    1.3226410    1.3243001    1.3243001    1.3250206
-:EIG00591:       1.3262924    1.3271048    1.3271048    1.3311975    1.3341361
-:EIG00596:       1.3362053    1.3362053    1.3481043    1.3481949    1.3482132
- 
-:EIG00601:       1.3482132    1.3488677    1.3488677    1.3497361    1.3497361
-:EIG00606:       1.3501838    1.3501838    1.3509277    1.3509277    1.3513739
-:EIG00611:       1.3584594    1.3584594    1.3590382    1.3607790    1.3622868
-:EIG00616:       1.3622868    1.3632288    1.3645479    1.3708465    1.3708465
-:EIG00621:       1.3711258    1.3720512    1.3720512    1.3733177    1.3733177
-:EIG00626:       1.3742281    1.3759961    1.3759961    1.3763658    1.3768771
-:EIG00631:       1.3784053    1.3784053    1.3793571    1.3818771    1.3819974
-:EIG00636:       1.3819974    1.3841026    1.3841026    1.3846968    1.3847844
-:EIG00641:       1.3847844    1.3848465    1.3848465    1.3850659    1.3906538
-:EIG00646:       1.3963837    1.3963837    1.3969944    1.4167093    1.4171461
- 
-:EIG00651:       1.4171461    1.4173918    1.4200972    1.4264743    1.4264743
-:EIG00656:       1.4273864    1.4273864    1.4320732    1.4320732    1.4327436
-:EIG00661:       1.4346557    1.4346557    1.4352968    1.4352968    1.4356984
-:EIG00666:       1.4369869    1.4374768    1.4422559    1.4445107    1.4445107
-:EIG00671:       1.4475741    1.4510019    1.4510019    1.4516599    1.4516599
-:EIG00676:       1.4527911    1.4530999    1.4530999    1.4618739    1.4618739
-:EIG00681:       1.4629931    1.4651453    1.4697327    1.4697327    1.4719846
-:EIG00686:       1.4736164    1.4736164    1.4739629    1.4739629    1.4742816
-:EIG00691:       1.4754496    1.4801116    1.4801116    1.4807585    1.4901647
-:EIG00696:       1.4905112    1.4905112    1.4925554    1.4925554    1.4963488
- 
-:EIG00701:       1.4963488    1.4964607    1.4987056    1.5022393    1.5022393
-:EIG00706:       1.5042032    1.5042032    1.5045221    1.5051340    1.5057019
-:EIG00711:       1.5057019    1.5067762    1.5067762    1.5067788    1.5072065
-:EIG00716:       1.5072065    1.5073300    1.5246254    1.5246254    1.5257590
-:EIG00721:       1.5263379    1.5263508    1.5263508    1.5277429    1.5277429
-:EIG00726:       1.5303817    1.5416296    1.5416296    1.5427153    1.5474167
-:EIG00731:       1.5551409    1.5551409    1.5554189    1.5568974    1.5568974
-:EIG00736:       1.5582732    1.5592948    1.5692810    1.5692810    1.5725592
-:EIG00741:       1.5725592    1.5748536    1.5748536    1.5762168    1.5769467
-:EIG00746:       1.5769467    1.5771480    1.5776184    1.5776184    1.5776244
- 
-:EIG00751:       1.5820080    1.5831430    1.5846140    1.5846265    1.5846265
-:EIG00756:       1.5860965    1.5860965    1.5887326    1.5967692    1.6007146
-:EIG00761:       1.6007146    1.6037438    1.6037438    1.6040801    1.6051565
-:EIG00766:       1.6051565    1.6051763    1.6066299    1.6091949    1.6091949
-:EIG00771:       1.6098337    1.6098337    1.6107912    1.6168046    1.6183833
-:EIG00776:       1.6183833    1.6292305    1.6348806    1.6348806    1.6394738
-:EIG00781:       1.6394738    1.6400136    1.6403291    1.6424497    1.6424497
-:EIG00786:       1.6482303    1.6482303    1.6483593    1.6490793    1.6505485
-:EIG00791:       1.6505485    1.6512836    1.6516018    1.6516018    1.6528635
-:EIG00796:       1.6533909    1.6533909    1.6538741    1.6538741    1.6553021
- 
-:EIG00801:       1.6592339    1.6600532    1.6600532    1.6615387    1.6615387
-:EIG00806:       1.6624230    1.6626539    1.6626539    1.6630442    1.6640609
-:EIG00811:       1.6640609    1.6648175    1.6648530    1.6648530    1.6679745
-:EIG00816:       1.6718895    1.6767625    1.6767625    1.6790824    1.6924195
-:EIG00821:       1.6970011    1.6977078    1.6977078    1.6980692    1.6980692
-:EIG00826:       1.6992455    1.6992455    1.7017413    1.7017413    1.7033053
-:EIG00831:       1.7048486    1.7240994    1.7255944    1.7255944    1.7259547
-:EIG00836:       1.7259547    1.7298011    1.7388780    1.7555011    1.7555011
-:EIG00841:       1.7556201    1.7563087    1.7563087    1.7578095    1.7578095
-:EIG00846:       1.7582106    1.7596380    1.7596380    1.7606164    1.7606164
- 
-:EIG00851:       1.7611104    1.7636891    1.7686623    1.7686623    1.7707221
-:EIG00856:       1.7716594    1.7716594    1.7745660    1.7760571    1.7760571
-:EIG00861:       1.7810631    1.7862540    1.7867275    1.7870655    1.7870655
-:EIG00866:       1.7870780    1.7870780    1.7880810    1.7888182    1.7888182
-:EIG00871:       1.7889468    1.7889468    1.7892590    1.7904270    1.7904270
-:EIG00876:       1.7943218    1.7943218    1.7952741    1.7952741    1.7967100
-:EIG00881:       1.7973303    1.8006772    1.8015848    1.8015848    1.8075693
-:EIG00886:       1.8121798    1.8288507    1.8289763    1.8289763    1.8296950
-:EIG00891:       1.8296950    1.8331811    1.8372038    1.8372038    1.8378245
-:EIG00896:       1.8392726    1.8392726    1.8448261    1.8448261    1.8454918
- 
-:EIG00901:       1.8490818    1.8527397    1.8527397    1.8585755    1.8623810
-:EIG00906:       1.8623810    1.8682023    1.8682023    1.8709647    1.8716365
-:EIG00911:       1.8716440    1.8716440    1.8728046    1.8728046    1.8815177
-:EIG00916:       1.8866643    1.8866643    1.8893855    1.8895249    1.8895249
-:EIG00921:       1.8938707    1.8961198    1.8961198    1.9015929    1.9015929
-:EIG00926:       1.9029749    1.9038013    1.9038873    1.9038873    1.9040598
-:EIG00931:       1.9040598    1.9055043    1.9066022    1.9110528    1.9112617
-:EIG00936:       1.9112617    1.9215847    1.9215847    1.9242163    1.9250327
-:EIG00941:       1.9251126    1.9251126    1.9255999    1.9255999    1.9280060
-:EIG00946:       1.9280060    1.9286264    1.9313134    1.9395469    1.9395469
- 
-:EIG00951:       1.9396161    1.9409523    1.9409523    1.9446529    1.9446529
-:EIG00956:       1.9460263    1.9472591    1.9472591    1.9474289    1.9490117
-:EIG00961:       1.9528481    1.9528481    1.9537033    1.9539456    1.9539456
-:EIG00966:       1.9561756    1.9562309    1.9562309    1.9574652    1.9576419
-:EIG00971:       1.9577772    1.9577772    1.9609673    1.9625036    1.9636574
-:EIG00976:       1.9636574    1.9655298    1.9658523    1.9658523    1.9678255
-:EIG00981:       1.9682850    1.9682850    1.9696955    1.9701213    1.9701213
-:EIG00986:       1.9706158    1.9713073    1.9713073    1.9741866    1.9741866
-:EIG00991:       1.9747293    1.9747293    1.9766107    1.9766107    1.9766492
-:EIG00996:       1.9816001    1.9819466    1.9888974    1.9888974    1.9921215
- 
-:EIG01001:       1.9962695    1.9962695    1.9978894    1.9978894    2.0089850
-:EIG01006:       2.0089850    2.0091914    2.0093183    2.0184408    2.0218750
-:EIG01011:       2.0218750    2.0224798    2.0225132    2.0231139    2.0231139
-:EIG01016:       2.0237848    2.0247129    2.0247129    2.0264381    2.0264381
-:EIG01021:       2.0350992    2.0452470    2.0452470    2.0466423    2.0476095
-:EIG01026:       2.0477179    2.0477179    2.0481278    2.0486412    2.0487020
-:EIG01031:       2.0487020    2.0507689    2.0507689    2.0516319    2.0530191
-:EIG01036:       2.0530191    2.0546155    2.0546155    2.0587567    2.0587567
-:EIG01041:       2.0588948    2.0612740    2.0613309    2.0613309    2.0625933
-:EIG01046:       2.0625933    2.0644467    2.0650206    2.0650400    2.0650400
- 
-:EIG01051:       2.0715277    2.0724871    2.0724871    2.0739551    2.0742658
-:EIG01056:       2.0742658    2.0922493    2.0935822    2.0935822    2.0970829
-:EIG01061:       2.0993741    2.0993741    2.1067756    2.1085325    2.1085325
-:EIG01066:       2.1093516    2.1102325    2.1102325    2.1104260    2.1111390
-:EIG01071:       2.1117155    2.1117155    2.1158588    2.1158588    2.1166404
-:EIG01076:       2.1171204    2.1171204    2.1174994    2.1174994    2.1181538
-:EIG01081:       2.1215304    2.1219006    2.1219006    2.1229208    2.1229208
-:EIG01086:       2.1233508    2.1277174    2.1400541    2.1400541    2.1504517
-:EIG01091:       2.1504517    2.1510357    2.1519761    2.1519761    2.1536110
-:EIG01096:       2.1538628    2.1539378    2.1568334    2.1568334    2.1589720
- 
-:EIG01101:       2.1589720    2.1597728    2.1621518    2.1621518    2.1627493
-:EIG01106:       2.1627685    2.1627685    2.1632658    2.1632658    2.1634746
-:EIG01111:       2.1637025    2.1650757    2.1650757    2.1656292    2.1656292
-:EIG01116:       2.1701455    2.1701937    2.1703844    2.1703844    2.1705115
-:EIG01121:       2.1723006    2.1723006    2.1757888    2.1763634    2.1763634
-:EIG01126:       2.1820980    2.1842000    2.1842000    2.1848027    2.1856907
-:EIG01131:       2.1859247    2.1863956    2.1863956    2.1864459    2.1864459
-:EIG01136:       2.1871851    2.1871851    2.1878085    2.1878085    2.1903996
-:EIG01141:       2.1910541    2.1930556    2.1930556    2.1981158    2.2000272
-:EIG01146:       2.2003619    2.2003619    2.2018085    2.2018085    2.2023414
- 
-:EIG01151:       2.2068135    2.2079153    2.2079153    2.2086499    2.2088715
-:EIG01156:       2.2088715    2.2090825    2.2090825    2.2099918    2.2099918
-:EIG01161:       2.2101250    2.2111844    2.2118550    2.2118550    2.2121019
-:EIG01166:       2.2127284    2.2137889    2.2137889    2.2149768    2.2168169
-:EIG01171:       2.2168169    2.2168226    2.2183489    2.2183489    2.2200952
-:EIG01176:       2.2203577    2.2203577    2.2207231    2.2207231    2.2211028
-:EIG01181:       2.2216434    2.2216434    2.2223231    2.2223231    2.2231878
-:EIG01186:       2.2246890    2.2252849    2.2252849    2.2286877    2.2307263
-:EIG01191:       2.2431539    2.2433214    2.2433214    2.2434235    2.2434235
-:EIG01196:       2.2447073    2.2448369    2.2448369    2.2490270    2.2490270
- 
-:EIG01201:       2.2498157    2.2527436    2.2527436    2.2544676    2.2558167
-:EIG01206:       2.2558167    2.2566505    2.2577035    2.2603688    2.2603688
-:EIG01211:       2.2717887    2.2717887    2.2722995    2.2739744    2.2739744
-:EIG01216:       2.2750039    2.2931026    2.3049823    2.3049823    2.3066164
-:EIG01221:       2.3104227    2.3104227    2.3369959    2.3410746    2.3410746
-:EIG01226:       2.3436418    2.3436418    2.3443195    2.3465530    2.3485634
-:EIG01231:       2.3489763    2.3489763    2.3509788    2.3511853    2.3511853
-:EIG01236:       2.3546844    2.3560187    2.3560187    2.3565627    2.3565627
-:EIG01241:       2.3610212    2.3789417    2.3789417    2.3793238    2.3810382
-:EIG01246:       2.3810382    2.3867640    2.3945948    2.3948327    2.3948327
- 
-:EIG01251:       2.3955543    2.3955543    2.3970230    2.3970230    2.3981543
-:EIG01256:       2.3985367    2.3986733    2.3992431    2.3992431    2.3997348
-:EIG01261:       2.3998149    2.3998149    2.4021658    2.4021658    2.4046092
-:EIG01266:       2.4046092    2.4099699    2.4099699    2.4101023    2.4128054
-:EIG01271:       2.4130121    2.4130121    2.4132895    2.4135120    2.4135120
-:EIG01276:       2.4143317    2.4161247    2.4161247    2.4164383    2.4178062
-:EIG01281:       2.4180084    2.4180084    2.4186387    2.4186387    2.4199001
-:EIG01286:       2.4199001    2.4203849    2.4208539    2.4208539    2.4216423
-:EIG01291:       2.4216423    2.4232597    2.4243877    2.4278686    2.4278686
-:EIG01296:       2.4317179    2.4360451    2.4399896    2.4403706    2.4403706
- 
-:EIG01301:       2.4410186    2.4423018    2.4423018    2.4424867    2.4424867
-:EIG01306:       2.4432422    2.4432422    2.4451317    2.4510364    2.4510364
-:EIG01311:       2.4521423    2.4523142    2.4523142    2.4542500    2.4558571
-:EIG01316:       2.4558571    2.4607225    2.4620383    2.4620617    2.4620617
-:EIG01321:       2.4672476    2.4679285    2.4679285    2.4690036    2.4690036
-:EIG01326:       2.4696792    2.4713313    2.4713313    2.4726301    2.4729560
-:EIG01331:       2.4729560    2.4751917    2.4751917    2.4781283    2.4804890
-:EIG01336:       2.4830368    2.4830368    2.4838994    2.4889596    2.4906405
-:EIG01341:       2.4906405    2.4912539    2.4912539    2.4971757
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454886   -0.398939  2.00000000
-:BAN00090:  90   -0.437556   -0.396882  2.00000000
-:BAN00091:  91   -0.433543   -0.390944  2.00000000
-:BAN00092:  92   -0.395724   -0.369696  2.00000000
-:BAN00093:  93   -0.383145   -0.307567  2.00000000
-:BAN00094:  94   -0.382629   -0.307567  2.00000000
-:BAN00095:  95   -0.375955   -0.307256  2.00000000
-:BAN00096:  96   -0.340189   -0.299900  2.00000000
-:BAN00097:  97   -0.305810   -0.268424  2.00000000
-:BAN00098:  98   -0.221733   -0.204579  1.89908204
-:BAN00099:  99   -0.205089   -0.193331  0.10091795
-:BAN00100: 100   -0.197507   -0.193331  0.00000000
-:BAN00101: 101   -0.156399   -0.100086  0.00000000
-:BAN00102: 102   -0.099436   -0.071647  0.00000000
-:BAN00103: 103   -0.098579   -0.058624  0.00000000
-:BAN00104: 104   -0.090776   -0.043052  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050458375
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816225
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1787    1.1372 -0.6464    0.0207 -0.8170    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18509    -5.24978     5.06468       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969031
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2803    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8345
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52692    -0.52652    -2.53490     4.06182       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970776
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44023    -0.12037    -2.64112     4.08135       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981082
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20850    -0.19390    -2.29672     4.50521       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982127
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.42009    -2.11274    -2.30736       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993860
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7126    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75630    -1.46785    -2.28845       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987615
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60877    -2.31265    -2.29614       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982329
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72027    -2.28928    -2.43100       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984332
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45231    -2.29255    -2.15977       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983942
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62145    -2.30595    -2.31553       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982940
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70397    -2.31819    -2.38577       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986336
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19128    -0.05256    -2.21567     4.40697       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988206
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180373      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879702198
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.913919976      0.000000000      0.000000000    162.913919976
-
-:1S 001: 1S                 -19.801391964 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.178432861      2.275924242     21.055787502      0.000000000
-
-:1S 002: 1S                 -19.739667159 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.465038038    -35.217004331     -4.187066875      0.000000000
-
-:1S 003: 1S                 -19.734664177 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.691299619     -0.958544961     13.657703936      0.000000000
-
-:1S 004: 1S                 -19.721543824 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.152767467      0.000000000      0.000000000     -5.152767467
-
-:1S 005: 1S                 -19.719942500 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.622172245      0.000000000      0.000000000    -13.622172245
-
-:1S 006: 1S                 -19.705264280 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.350693387      0.000000000      0.000000000      1.350693387
-
-:1S 007: 1S                 -19.720626823 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.300205215      0.000000000      0.000000000      6.300205215
-
-:1S 008: 1S                 -19.714729150 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.556146222      0.000000000      0.000000000     -6.556146222
-
-:1S 009: 1S                 -19.718085764 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.344165245      0.000000000      0.000000000     -0.344165245
-
-:1S 010: 1S                 -19.718109340 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.468800843      0.000000000      0.000000000     -4.468800843
-
-:1S 011: 1S                 -19.711766418 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.276195079     -3.249013800     -4.157179793      0.000000000
-
-:1S 012: 1S                 -19.710611711 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700901270 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755425        0.000000      122.811051      127.566475
-:RTO002:   2        4.608918        0.000000      122.765177      127.374095
-:RTO003:   3        4.608303        0.000000      122.763694      127.371997
-:RTO004:   4        4.606794        0.000000      122.759045      127.365838
-:RTO005:   5        4.605039        0.000000      122.758798      127.363837
-:RTO006:   6        4.605788        0.000000      122.752316      127.358104
-:RTO007:   7        4.610154        0.000000      122.755730      127.365884
-:RTO008:   8        4.610601        0.000000      122.758567      127.369168
-:RTO009:   9        4.604173        0.000000      122.757800      127.361973
-:RTO010:  10        4.607978        0.000000      122.757663      127.365641
-:RTO011:  11        4.610067        0.000000      122.758176      127.368243
-:RTO012:  12        4.601892        0.000000      122.756922      127.358815
-:RTO013:  13        4.590501        0.000000      122.756831      127.347332
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4283484
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159839
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687843
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705302
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808367
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818813
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936123
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873694
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820824
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840846
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836951
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826951
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860898
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879586
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338005
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217226
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693022
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704394
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808105
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9812988
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928103
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872381
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819385
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834259
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835602
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825596
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853736
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869829
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069054
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006157
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001742
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000566
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007021
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009645
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001543
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001668
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007887
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001571
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001569
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008566
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011669
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069054 for atom    1 spin 1)      0.0008443
-:BIG check (qbig,qrms,qtot)    0.230D-02   0.127D-02   0.844D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          23        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70136 DISTAN  1.055E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.593E-02 % 
- Step History
- 1  1.4661E-01  9.0357E-01  3.6116E-02  1.0000E+00
- 2  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 3  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 4  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 5  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 6  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 7  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 8  1.6091E-01  9.9263E-01  3.1164E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   15
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   7.201381E-01   1.392148E-01   4.606609E-01   6.147699E+00   6.616434E+00   0.000000E+00
-   2   7.201381E-01  -1.392148E-01   7.104019E-01   1.224071E+00   2.058907E+00   0.000000E+00
-   3   2.156098E-01   0.000000E+00   2.415215E-02   4.088580E-01   6.581607E-01   0.000000E+00
-   4   6.413894E-03   0.000000E+00   1.190089E-02   2.193499E-01   3.287803E-01   0.000000E+00
-   5   2.600452E-06   0.000000E+00   2.713143E-03   1.810859E-05   1.673355E-05   0.000000E+00
-   6   7.609822E-07   0.000000E+00   4.372226E-01   3.373551E-06   4.622023E-06   0.000000E+00
-   7   4.908147E-08   0.000000E+00   8.839054E-03   8.876626E-08   3.599668E-08   0.000000E+00
-   8   2.817810E-07   0.000000E+00   6.412809E-03   3.396027E-07   5.304941E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.255D+01  0.854D+01
-:INFO :   Ratio Explained   3.857E-07
-Expected diagonalization  4.3577E+00  2.5000E-04
-:INFO :  Singular value   6.709E+00 Weight   1.000E+00 Projections  -5.215E-05  2.710E-02
-:INFO :  Singular value   2.053E+00 Weight   1.000E+00 Projections   3.210E-05 -4.286E-03
-:INFO :  Singular value   6.577E-01 Weight   1.000E+00 Projections   1.378E-02  7.307E-03
-:INFO :  Singular value   3.254E-01 Weight   1.000E+00 Projections   1.363E-02 -1.105E-02
-:INFO :  Singular value   1.687E-05 Weight   4.534E-03 Projections   1.356E-02  2.344E-04
-:INFO :  Singular value   4.592E-06 Weight   3.373E-04 Projections  -1.953E-04  6.905E-06
-:INFO :  Singular value   5.311E-07 Weight   4.514E-06 Projections   1.361E-02  6.289E-07
-:INFO :  Singular value   3.589E-08 Weight   2.061E-08 Projections   1.356E-02  1.193E-08
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     0.93  1.430E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.50  8.078E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.164D+00  0.200D+00  0.340D+02  0.164D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.958 PRED 0.003 NEXT 0.004 COND 8.39E-01
-:INFOA :   Angle     MSEC  to MSR1 Full       0.13
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 6.673E-04 |PRATT|= 4.829E-02 ANGLE=  37.6 DEGREES
-:DIRQ :  |MSR1|= 6.672E-04 |PRATT|= 4.829E-02 ANGLE=  33.8 DEGREES
-:DIR  :  |MSR1|= 9.436E-04 |PRATT|= 6.829E-02 ANGLE=  35.8 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.164  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338184
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217063
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704409
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808079
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813037
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928177
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872360
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819359
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834321
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835587
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853792
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869888
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707492
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.563          0.000          0.000        -25.563 partial forces
-:FOR002:   2.ATOM         50.671        -50.475          4.453          0.000 partial forces
-:FOR003:   3.ATOM         10.758         -0.009         10.758          0.000 partial forces
-:FOR004:   4.ATOM          6.475         -5.352         -3.645          0.000 partial forces
-:FOR005:   5.ATOM          4.001          0.000          0.000          4.001 partial forces
-:FOR006:   6.ATOM         34.500          0.000          0.000         34.500 partial forces
-:FOR007:   7.ATOM          2.682          0.000          0.000         -2.682 partial forces
-:FOR008:   8.ATOM          9.037          0.000          0.000         -9.037 partial forces
-:FOR009:   9.ATOM          4.806          0.000          0.000          4.806 partial forces
-:FOR010:  10.ATOM          0.702          0.000          0.000          0.702 partial forces
-:FOR011:  11.ATOM          1.818          0.000          0.000          1.818 partial forces
-:FOR012:  12.ATOM          3.331          1.847          2.772          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.782         22.138          0.000 partial forces
-:FCA002:   2.ATOM                       -50.475          4.453          0.000 partial forces
-:FCA003:   3.ATOM                        -0.009         10.758          0.000 partial forces
-:FCA004:   4.ATOM                        -5.352         -3.645          0.000 partial forces
-:FCA005:   5.ATOM                         2.001          3.465          0.000 partial forces
-:FCA006:   6.ATOM                        17.250         29.878          0.000 partial forces
-:FCA007:   7.ATOM                        -2.682          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.519         -7.826          0.000 partial forces
-:FCA009:   9.ATOM                         4.806          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.351          0.608          0.000 partial forces
-:FCA011:  11.ATOM                         1.818          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.847          2.772          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.758865909    14.758865909     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.283879091   -24.688550982     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.009834396    10.752798202     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.179764232    -6.734980053     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.310151482     4.620302964     0.000000000 partial forces
-:FGL006:   6.ATOM                19.918601064    39.837202127     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.096483946    -1.548241973     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.217607149   -10.435214298     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.549312089     2.774656045     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.405150491     0.810300982     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.098912465     1.049456232     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.132919157     3.837972824     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE025: 25. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75898   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12140     0.19372
-                               V22  TOT/SRF=     1.25683    -1.00289
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12266    0.00000    0.00000       -1.12266    0.00000    0.00000
-              0.00000   -3.63632    0.00000        0.00000   -3.63632    0.00000
-              0.00000    0.00000    4.75898        0.00000    0.00000    4.75898
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52819
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22282   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92502    -1.05266
-                               V22  TOT/SRF=     0.36900    -0.09773
-                               V22M TOT/SRF=    -0.54424    -0.04466
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74242   -0.54424    0.00000       -0.45388    0.00000    0.00000
-             -0.54424   -1.48041    0.00000        0.00000   -1.76895    0.00000
-              0.00000    0.00000    2.22282        0.00000    0.00000    2.22282
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5302  0.0000
-                                     -0.5302  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59162
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31115   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00151    -1.00572
-                               V22  TOT/SRF=     0.54343    -0.00447
-                               V22M TOT/SRF=    -0.09182     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61214   -0.09182    0.00000       -0.60444    0.00000    0.00000
-             -0.09182   -1.69900    0.00000        0.00000   -1.70671    0.00000
-              0.00000    0.00000    2.31115        0.00000    0.00000    2.31115
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47693
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70004   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33831    -0.99701
-                               V22  TOT/SRF=     0.03095    -0.01046
-                               V22M TOT/SRF=    -0.18118    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31907   -0.18118    0.00000       -1.16622    0.00000    0.00000
-             -0.18118   -1.38097    0.00000        0.00000   -1.53383    0.00000
-              0.00000    0.00000    2.70004        0.00000    0.00000    2.70004
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8437  0.0000
-                                     -0.8437  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13615
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63510   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21723     0.50200
-                               V22  TOT/SRF=     1.93234    -0.86203
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63510    0.00000    0.00000        2.63510    0.00000    0.00000
-              0.00000   -1.22957    0.00000        0.00000   -1.22957    0.00000
-              0.00000    0.00000   -1.40553        0.00000    0.00000   -1.40553
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06678
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90541   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16100     0.53933
-                               V22  TOT/SRF=     1.23511    -0.95281
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90541    0.00000    0.00000        1.90541    0.00000    0.00000
-              0.00000   -0.56480    0.00000        0.00000   -0.56480    0.00000
-              0.00000    0.00000   -1.34061        0.00000    0.00000   -1.34061
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40716
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77929   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21829     0.48676
-                               V22  TOT/SRF=     2.07591    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77929    0.00000    0.00000        2.77929    0.00000    0.00000
-              0.00000   -1.37254    0.00000        0.00000   -1.37254    0.00000
-              0.00000    0.00000   -1.40676        0.00000    0.00000   -1.40676
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01231
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91614   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30519     0.50417
-                               V22  TOT/SRF=     2.16259    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91614    0.00000    0.00000        2.91614    0.00000    0.00000
-              0.00000   -1.40903    0.00000        0.00000   -1.40903    0.00000
-              0.00000    0.00000   -1.50711        0.00000    0.00000   -1.50711
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03363
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66383   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09788     0.50145
-                               V22  TOT/SRF=     2.02997    -0.86348
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66383    0.00000    0.00000        2.66383    0.00000    0.00000
-              0.00000   -1.39611    0.00000        0.00000   -1.39611    0.00000
-              0.00000    0.00000   -1.26772        0.00000    0.00000   -1.26772
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04820
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81679   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22273     0.49599
-                               V22  TOT/SRF=     2.11085    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81679    0.00000    0.00000        2.81679    0.00000    0.00000
-              0.00000   -1.40491    0.00000        0.00000   -1.40491    0.00000
-              0.00000    0.00000   -1.41189        0.00000    0.00000   -1.41189
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90263   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29114     0.48536
-                               V22  TOT/SRF=     2.15719    -0.85547
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90263    0.00000    0.00000        2.90263    0.00000    0.00000
-              0.00000   -1.41175    0.00000        0.00000   -1.41175    0.00000
-              0.00000    0.00000   -1.49088        0.00000    0.00000   -1.49088
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61296   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26289    -1.00628
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04273     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28351   -0.04273    0.00000       -1.25797    0.00000    0.00000
-             -0.04273   -1.32945    0.00000        0.00000   -1.35499    0.00000
-              0.00000    0.00000    2.61296        0.00000    0.00000    2.61296
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03713
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38541   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06583    -1.02355
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19270    0.00000    0.00000       -1.19270    0.00000    0.00000
-              0.00000   -1.19270    0.00000        0.00000   -1.19270    0.00000
-              0.00000    0.00000    2.38541        0.00000    0.00000    2.38541
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.684002285      0.000000000      0.000000000   -188.684002285
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.373390288    -52.800011796    -16.684457028      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.297543526     35.258422399     14.951437724      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.867127901     -4.401918516    -17.316390293      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.172575064      0.000000000      0.000000000      9.172575064
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.114002761      0.000000000      0.000000000     48.114002761
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.027620136      0.000000000      0.000000000     -4.027620136
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.310003653      0.000000000      0.000000000    -15.310003653
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.371449658      0.000000000      0.000000000     11.371449658
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.044465524      0.000000000      0.000000000      1.044465524
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.300830122      0.000000000      0.000000000      6.300830122
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.607597725      5.109835834      6.926782539      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708039E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708039E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903990E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903990E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907072E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907072E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866821E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866821E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893973E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893973E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146299E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146299E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892930E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892930E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884147E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884147E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912211E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912211E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889859E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889859E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887213E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887213E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955130E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955130E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977230E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977230E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20680809   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83351  -2.69370  -1.13981 v5,v5c,v5x  -0.00901   0.12968  -0.13870
-:VZERY:v0,v0c,v0x  -0.17547   0.00000  -0.17547 v5,v5c,v5x  -0.17547   0.00000  -0.17547
-:VZERX:v0,v0c,v0x  -0.27555  -0.08304  -0.19251 v5,v5c,v5x  -0.12052   0.04148  -0.16199
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642724   -1.6011452   -1.6011452   -1.5965127   -1.5965127
-:EIG00006:      -1.5955022   -1.5630521   -1.4624808   -1.4616536   -1.4616536
-:EIG00011:      -1.4551580   -1.4551580   -1.4313778   -1.3947794   -1.3947794
-:EIG00016:      -1.3932412   -1.3868152   -1.3868152   -1.3284219   -1.2344147
-:EIG00021:      -1.2327837   -1.2327837   -1.2292337   -1.2292337   -1.1866080
-:EIG00026:      -1.1573294   -1.1571081   -1.1571081   -1.1370936   -1.1370936
-:EIG00031:      -1.0990528   -1.0580166   -1.0569521   -1.0569521   -1.0364611
-:EIG00036:      -1.0364611   -0.9591709   -0.8804924   -0.8804924   -0.8804272
-:EIG00041:      -0.8739416   -0.8739416   -0.8673612   -0.8658388   -0.8631937
-:EIG00046:      -0.8631937   -0.8283186   -0.8283186   -0.7741939   -0.7624614
- 
-:EIG00051:      -0.7587033   -0.7568602   -0.7568602   -0.7294288   -0.7294288
-:EIG00056:      -0.7132341   -0.6844081   -0.6844081   -0.6806253   -0.6806253
-:EIG00061:      -0.6804019   -0.6698525   -0.6688549   -0.6688549   -0.6653723
-:EIG00066:      -0.6653723   -0.6652916   -0.6650296   -0.6626114   -0.6626114
-:EIG00071:      -0.6467486   -0.5840158   -0.5840158   -0.5427072   -0.5360949
-:EIG00076:      -0.5360949   -0.5323458   -0.5256699   -0.5245081   -0.5245081
-:EIG00081:      -0.5217636   -0.5217636   -0.5118133   -0.4979015   -0.4566878
-:EIG00086:      -0.4566878   -0.4563086   -0.4548889   -0.4548889   -0.4335456
-:EIG00091:      -0.4335456   -0.3957315   -0.3075683   -0.3075683   -0.3072599
-:EIG00096:      -0.3058145   -0.3058145   -0.2210625   -0.1933930   -0.1933930
- 
-:EIG00101:      -0.1000893   -0.0985786   -0.0985786   -0.0907826   -0.0907826
-:EIG00106:      -0.0374339    0.0420630    0.0420630    0.0468460    0.0489841
-:EIG00111:       0.0525011    0.0525011    0.1019993    0.1090148    0.1093450
-:EIG00116:       0.1411231    0.1411408    0.1411408    0.1441392    0.1441392
-:EIG00121:       0.1535254    0.1722726    0.1792918    0.1792918    0.1855579
-:EIG00126:       0.1855579    0.1887349    0.1977930    0.1984469    0.1984469
-:EIG00131:       0.2001850    0.2001850    0.2012430    0.2040758    0.2064509
-:EIG00136:       0.2064509    0.2067668    0.2067668    0.2087703    0.2133831
-:EIG00141:       0.2821635    0.2828066    0.2846132    0.2846132    0.2851211
-:EIG00146:       0.2851211    0.3069515    0.3078179    0.3078179    0.3099499
- 
-:EIG00151:       0.3099499    0.3130463    0.3251598    0.3307967    0.3313988
-:EIG00156:       0.3313988    0.3332609    0.3332609    0.3383365    0.3393346
-:EIG00161:       0.3393346    0.3402195    0.3431315    0.3465959    0.3465959
-:EIG00166:       0.3669639    0.3871466    0.3893735    0.3893735    0.3894281
-:EIG00171:       0.3897690    0.3897690    0.3928386    0.3995860    0.3995860
-:EIG00176:       0.4007612    0.4007612    0.4012001    0.4023373    0.4059424
-:EIG00181:       0.4059424    0.4064902    0.4100386    0.4100386    0.4247967
-:EIG00186:       0.4263435    0.4263435    0.4281500    0.4281500    0.4285841
-:EIG00191:       0.4338506    0.4338506    0.4344445    0.4344445    0.4348189
-:EIG00196:       0.4389575    0.4419897    0.4501203    0.4501203    0.4618745
- 
-:EIG00201:       0.4618745    0.4654776    0.4654776    0.4656309    0.4732038
-:EIG00206:       0.4732038    0.4739649    0.4739649    0.4743473    0.4745192
-:EIG00211:       0.4813869    0.4826034    0.4826034    0.4850589    0.4850589
-:EIG00216:       0.4875694    0.4876515    0.4876515    0.4880696    0.4880696
-:EIG00221:       0.4883671    0.4885998    0.4959353    0.4973686    0.4973686
-:EIG00226:       0.4988787    0.4988787    0.4991841    0.5005889    0.5005889
-:EIG00231:       0.5018229    0.5023303    0.5023303    0.5062928    0.5572397
-:EIG00236:       0.5692593    0.5714342    0.5714342    0.5716091    0.5721953
-:EIG00241:       0.5721953    0.5939318    0.5969564    0.5972950    0.5972950
-:EIG00246:       0.5987594    0.5987594    0.5997485    0.6014227    0.6014227
- 
-:EIG00251:       0.6051878    0.6051878    0.6056460    0.6067337    0.6070737
-:EIG00256:       0.6185171    0.6185171    0.6191225    0.6193499    0.6193499
-:EIG00261:       0.6193665    0.6242134    0.6264845    0.6264845    0.6307686
-:EIG00266:       0.6312026    0.6312026    0.6325410    0.6358347    0.6358347
-:EIG00271:       0.6463271    0.6473671    0.6473671    0.6508577    0.6508577
-:EIG00276:       0.6511912    0.6522689    0.6522689    0.6664314    0.6747393
-:EIG00281:       0.6747393    0.6751902    0.6751902    0.6758391    0.6758509
-:EIG00286:       0.6818734    0.6870604    0.6870604    0.6882120    0.6882120
-:EIG00291:       0.6890410    0.6895752    0.6895752    0.6921091    0.6935069
-:EIG00296:       0.6935069    0.6957022    0.7000745    0.7002146    0.7007671
- 
-:EIG00301:       0.7012370    0.7012370    0.7022362    0.7022362    0.7060757
-:EIG00306:       0.7123807    0.7132738    0.7132738    0.7143821    0.7143821
-:EIG00311:       0.7144523    0.7173438    0.7173438    0.7176755    0.7181196
-:EIG00316:       0.7181196    0.7185574    0.7185574    0.7247098    0.7670037
-:EIG00321:       0.7677892    0.7677892    0.7686303    0.7691080    0.7691080
-:EIG00326:       0.7748092    0.7751613    0.7768811    0.7768811    0.7781502
-:EIG00331:       0.7781502    0.7784986    0.7849562    0.7869640    0.7876982
-:EIG00336:       0.7876982    0.7877992    0.7877992    0.7886002    0.7886002
-:EIG00341:       0.7888430    0.7894110    0.7894744    0.7894744    0.7999006
-:EIG00346:       0.8077242    0.8081580    0.8081580    0.8086809    0.8086809
- 
-:EIG00351:       0.8097305    0.8097305    0.8099858    0.8102516    0.8115290
-:EIG00356:       0.8115290    0.8146406    0.8146406    0.8366572    0.8550359
-:EIG00361:       0.8588197    0.8588197    0.8626454    0.8626454    0.8631820
-:EIG00366:       0.8633686    0.8634559    0.8634559    0.8650401    0.8650401
-:EIG00371:       0.8691089    0.8691089    0.8694027    0.8719413    0.8758193
-:EIG00376:       0.8758193    0.8768507    0.8768507    0.8778735    0.8779256
-:EIG00381:       0.8782331    0.8800829    0.8805631    0.8805631    0.8822451
-:EIG00386:       0.8825515    0.8825515    0.9019923    0.9019923    0.9027291
-:EIG00391:       0.9027291    0.9030642    0.9030642    0.9036714    0.9038876
-:EIG00396:       0.9045854    0.9052565    0.9052565    0.9074518    0.9077662
- 
-:EIG00401:       0.9088077    0.9088077    0.9109561    0.9109561    0.9115298
-:EIG00406:       0.9208808    0.9208808    0.9224203    0.9276681    0.9276681
-:EIG00411:       0.9285057    0.9290966    0.9290966    0.9513413    0.9575238
-:EIG00416:       0.9575238    0.9583290    0.9583765    0.9587340    0.9587340
-:EIG00421:       0.9603992    0.9603992    0.9631464    0.9699259    0.9699259
-:EIG00426:       0.9801418    0.9803583    0.9803583    0.9809622    0.9832714
-:EIG00431:       0.9832714    0.9936370    0.9954018    0.9962942    0.9962942
-:EIG00436:       0.9963927    0.9974801    0.9974801    0.9979963    0.9994880
-:EIG00441:       0.9994880    1.0017546    1.0017546    1.0039407    1.0114049
-:EIG00446:       1.0114049    1.0115393    1.0134141    1.0134141    1.0163327
- 
-:EIG00451:       1.0221162    1.0221162    1.0239973    1.0270773    1.0326850
-:EIG00456:       1.0326850    1.0332895    1.0332895    1.0352544    1.0352544
-:EIG00461:       1.0357001    1.0371986    1.0373483    1.0411801    1.0411801
-:EIG00466:       1.0465529    1.0465529    1.0497469    1.0579532    1.0609983
-:EIG00471:       1.0611560    1.0611560    1.0623455    1.0623455    1.0643253
-:EIG00476:       1.0643319    1.0643319    1.0713347    1.0713347    1.0804322
-:EIG00481:       1.0975578    1.1298019    1.1298498    1.1298498    1.1340023
-:EIG00486:       1.1340023    1.1493758    1.1526930    1.1526930    1.1557729
-:EIG00491:       1.1563427    1.1563427    1.1573045    1.1585468    1.1585468
-:EIG00496:       1.1594325    1.1594325    1.1664282    1.1755781    1.1821979
- 
-:EIG00501:       1.1840759    1.1840759    1.1846745    1.1849300    1.1849300
-:EIG00506:       1.1887758    1.1937106    1.1996995    1.1996995    1.2015959
-:EIG00511:       1.2040612    1.2040612    1.2081403    1.2081403    1.2093108
-:EIG00516:       1.2093108    1.2094625    1.2119319    1.2124239    1.2132692
-:EIG00521:       1.2132692    1.2146660    1.2146935    1.2146935    1.2151015
-:EIG00526:       1.2151015    1.2165339    1.2165339    1.2185764    1.2231677
-:EIG00531:       1.2231677    1.2237170    1.2239120    1.2272651    1.2273669
-:EIG00536:       1.2273669    1.2286365    1.2286365    1.2311365    1.2378461
-:EIG00541:       1.2378461    1.2392023    1.2403603    1.2403982    1.2403982
-:EIG00546:       1.2405145    1.2410791    1.2410791    1.2412528    1.2412528
- 
-:EIG00551:       1.2416714    1.2432115    1.2434226    1.2434226    1.2508943
-:EIG00556:       1.2508943    1.2545968    1.2590561    1.2714069    1.2714069
-:EIG00561:       1.2730000    1.2739933    1.2739933    1.2776095    1.2779620
-:EIG00566:       1.2779620    1.2799252    1.2808288    1.2808288    1.2821494
-:EIG00571:       1.2951517    1.2958271    1.2978205    1.2978205    1.2999045
-:EIG00576:       1.2999045    1.3016539    1.3016539    1.3039470    1.3155091
-:EIG00581:       1.3159885    1.3159885    1.3170968    1.3197246    1.3197246
-:EIG00586:       1.3226372    1.3226372    1.3242879    1.3242879    1.3250004
-:EIG00591:       1.3262922    1.3270978    1.3270978    1.3311935    1.3341399
-:EIG00596:       1.3361958    1.3361958    1.3480269    1.3481928    1.3482118
- 
-:EIG00601:       1.3482118    1.3488669    1.3488669    1.3497135    1.3497135
-:EIG00606:       1.3501716    1.3501716    1.3509264    1.3509264    1.3513555
-:EIG00611:       1.3584566    1.3584566    1.3590068    1.3607582    1.3622814
-:EIG00616:       1.3622814    1.3632170    1.3645551    1.3708364    1.3708364
-:EIG00621:       1.3711179    1.3720454    1.3720454    1.3732877    1.3732877
-:EIG00626:       1.3742090    1.3759802    1.3759802    1.3763964    1.3768413
-:EIG00631:       1.3783875    1.3783875    1.3793451    1.3818722    1.3819831
-:EIG00636:       1.3819831    1.3840842    1.3840842    1.3846946    1.3847451
-:EIG00641:       1.3847451    1.3848381    1.3848381    1.3850529    1.3906105
-:EIG00646:       1.3963824    1.3963824    1.3969885    1.4167106    1.4171482
- 
-:EIG00651:       1.4171482    1.4173841    1.4200918    1.4264729    1.4264729
-:EIG00656:       1.4273905    1.4273905    1.4320714    1.4320714    1.4327386
-:EIG00661:       1.4346509    1.4346509    1.4352804    1.4352804    1.4357033
-:EIG00666:       1.4369811    1.4374573    1.4422428    1.4445068    1.4445068
-:EIG00671:       1.4475356    1.4509953    1.4509953    1.4516477    1.4516477
-:EIG00676:       1.4528556    1.4530944    1.4530944    1.4618745    1.4618745
-:EIG00681:       1.4629742    1.4651330    1.4697222    1.4697222    1.4719735
-:EIG00686:       1.4735952    1.4735952    1.4739480    1.4739480    1.4742599
-:EIG00691:       1.4754416    1.4800950    1.4800950    1.4807404    1.4901630
-:EIG00696:       1.4905156    1.4905156    1.4925605    1.4925605    1.4963417
- 
-:EIG00701:       1.4963417    1.4964488    1.4986615    1.5022291    1.5022291
-:EIG00706:       1.5041946    1.5041946    1.5045289    1.5051114    1.5056909
-:EIG00711:       1.5056909    1.5067543    1.5067543    1.5067713    1.5071876
-:EIG00716:       1.5071876    1.5073175    1.5246023    1.5246023    1.5257585
-:EIG00721:       1.5263126    1.5263126    1.5263356    1.5277390    1.5277390
-:EIG00726:       1.5303205    1.5416245    1.5416245    1.5426985    1.5473887
-:EIG00731:       1.5551278    1.5551278    1.5553771    1.5568570    1.5568570
-:EIG00736:       1.5582234    1.5592826    1.5692798    1.5692798    1.5725545
-:EIG00741:       1.5725545    1.5748579    1.5748579    1.5762115    1.5769528
-:EIG00746:       1.5769528    1.5771458    1.5776113    1.5776113    1.5776210
- 
-:EIG00751:       1.5819968    1.5830983    1.5846103    1.5846103    1.5846118
-:EIG00756:       1.5860970    1.5860970    1.5887168    1.5967275    1.6006994
-:EIG00761:       1.6006994    1.6037661    1.6037661    1.6040669    1.6051608
-:EIG00766:       1.6051608    1.6051742    1.6066293    1.6091776    1.6091776
-:EIG00771:       1.6098325    1.6098325    1.6107741    1.6167734    1.6183588
-:EIG00776:       1.6183588    1.6292386    1.6348784    1.6348784    1.6394334
-:EIG00781:       1.6394334    1.6400292    1.6402813    1.6424144    1.6424144
-:EIG00786:       1.6482393    1.6482393    1.6483544    1.6490818    1.6505454
-:EIG00791:       1.6505454    1.6512745    1.6515956    1.6515956    1.6528456
-:EIG00796:       1.6533708    1.6533708    1.6538696    1.6538696    1.6552642
- 
-:EIG00801:       1.6592138    1.6600436    1.6600436    1.6615166    1.6615166
-:EIG00806:       1.6624028    1.6626419    1.6626419    1.6630419    1.6640507
-:EIG00811:       1.6640507    1.6648032    1.6648343    1.6648343    1.6679678
-:EIG00816:       1.6718856    1.6767600    1.6767600    1.6790825    1.6924104
-:EIG00821:       1.6969298    1.6977024    1.6977024    1.6980160    1.6980160
-:EIG00826:       1.6992261    1.6992261    1.7017421    1.7017421    1.7033011
-:EIG00831:       1.7048069    1.7240946    1.7255767    1.7255767    1.7259431
-:EIG00836:       1.7259431    1.7297807    1.7388558    1.7555023    1.7555023
-:EIG00841:       1.7555942    1.7562946    1.7562946    1.7578291    1.7578291
-:EIG00846:       1.7582023    1.7596246    1.7596246    1.7605977    1.7605977
- 
-:EIG00851:       1.7610861    1.7636728    1.7686534    1.7686534    1.7707076
-:EIG00856:       1.7716535    1.7716535    1.7745571    1.7760485    1.7760485
-:EIG00861:       1.7810301    1.7862609    1.7867302    1.7870507    1.7870507
-:EIG00866:       1.7870683    1.7870683    1.7880775    1.7888151    1.7888151
-:EIG00871:       1.7889497    1.7889497    1.7892173    1.7904205    1.7904205
-:EIG00876:       1.7943079    1.7943079    1.7952722    1.7952722    1.7966994
-:EIG00881:       1.7973278    1.8007242    1.8015745    1.8015745    1.8075573
-:EIG00886:       1.8121391    1.8288521    1.8289692    1.8289692    1.8296904
-:EIG00891:       1.8296904    1.8331849    1.8372105    1.8372105    1.8378289
-:EIG00896:       1.8392758    1.8392758    1.8448280    1.8448280    1.8454938
- 
-:EIG00901:       1.8490799    1.8527365    1.8527365    1.8585642    1.8623731
-:EIG00906:       1.8623731    1.8682158    1.8682158    1.8709707    1.8716269
-:EIG00911:       1.8716510    1.8716510    1.8727966    1.8727966    1.8815084
-:EIG00916:       1.8866669    1.8866669    1.8893847    1.8895276    1.8895276
-:EIG00921:       1.8938134    1.8960972    1.8960972    1.9015955    1.9015955
-:EIG00926:       1.9029852    1.9037956    1.9038367    1.9038367    1.9040586
-:EIG00931:       1.9040586    1.9054868    1.9065996    1.9109936    1.9112055
-:EIG00936:       1.9112055    1.9215812    1.9215812    1.9242090    1.9250302
-:EIG00941:       1.9251136    1.9251136    1.9256051    1.9256051    1.9280111
-:EIG00946:       1.9280111    1.9286277    1.9312996    1.9395502    1.9395502
- 
-:EIG00951:       1.9396141    1.9409517    1.9409517    1.9446328    1.9446328
-:EIG00956:       1.9460156    1.9472435    1.9472435    1.9474143    1.9489931
-:EIG00961:       1.9528275    1.9528275    1.9536783    1.9538947    1.9538947
-:EIG00966:       1.9561498    1.9562105    1.9562105    1.9574397    1.9576482
-:EIG00971:       1.9577674    1.9577674    1.9609106    1.9624902    1.9636343
-:EIG00976:       1.9636343    1.9654913    1.9658381    1.9658381    1.9678125
-:EIG00981:       1.9682627    1.9682627    1.9696731    1.9701080    1.9701080
-:EIG00986:       1.9706110    1.9712902    1.9712902    1.9741828    1.9741828
-:EIG00991:       1.9746944    1.9746944    1.9765892    1.9765892    1.9766345
-:EIG00996:       1.9815424    1.9819221    1.9888869    1.9888869    1.9921056
- 
-:EIG01001:       1.9962616    1.9962616    1.9978907    1.9978907    2.0089893
-:EIG01006:       2.0089893    2.0091771    2.0093388    2.0183914    2.0218393
-:EIG01011:       2.0218393    2.0224531    2.0224531    2.0231291    2.0231291
-:EIG01016:       2.0237278    2.0246988    2.0246988    2.0264201    2.0264201
-:EIG01021:       2.0350788    2.0452327    2.0452327    2.0466256    2.0476064
-:EIG01026:       2.0477079    2.0477079    2.0481247    2.0486415    2.0487015
-:EIG01031:       2.0487015    2.0507637    2.0507637    2.0516113    2.0530166
-:EIG01036:       2.0530166    2.0546020    2.0546020    2.0587407    2.0587407
-:EIG01041:       2.0588888    2.0612630    2.0613378    2.0613378    2.0625701
-:EIG01046:       2.0625701    2.0644548    2.0649951    2.0650271    2.0650271
- 
-:EIG01051:       2.0715193    2.0724747    2.0724747    2.0739453    2.0742525
-:EIG01056:       2.0742525    2.0922164    2.0935625    2.0935625    2.0970620
-:EIG01061:       2.0993914    2.0993914    2.1067609    2.1085386    2.1085386
-:EIG01066:       2.1093512    2.1102353    2.1102353    2.1104156    2.1111394
-:EIG01071:       2.1117140    2.1117140    2.1158537    2.1158537    2.1166296
-:EIG01076:       2.1171158    2.1171158    2.1174924    2.1174924    2.1181389
-:EIG01081:       2.1215025    2.1218889    2.1218889    2.1229215    2.1229215
-:EIG01086:       2.1233140    2.1277029    2.1400500    2.1400500    2.1504410
-:EIG01091:       2.1504410    2.1510188    2.1519509    2.1519509    2.1536027
-:EIG01096:       2.1538338    2.1539313    2.1568211    2.1568211    2.1589779
- 
-:EIG01101:       2.1589779    2.1597657    2.1621379    2.1621379    2.1627601
-:EIG01106:       2.1627601    2.1627783    2.1632570    2.1632570    2.1634598
-:EIG01111:       2.1636942    2.1650645    2.1650645    2.1656049    2.1656049
-:EIG01116:       2.1700931    2.1701863    2.1703816    2.1703816    2.1705084
-:EIG01121:       2.1722858    2.1722858    2.1757788    2.1763545    2.1763545
-:EIG01126:       2.1820940    2.1841546    2.1841546    2.1847612    2.1856595
-:EIG01131:       2.1859160    2.1863954    2.1863954    2.1864265    2.1864265
-:EIG01136:       2.1871867    2.1871867    2.1877935    2.1877935    2.1903936
-:EIG01141:       2.1910399    2.1930326    2.1930326    2.1981065    2.2000206
-:EIG01146:       2.2003691    2.2003691    2.2018209    2.2018209    2.2023499
- 
-:EIG01151:       2.2068059    2.2079133    2.2079133    2.2086169    2.2088696
-:EIG01156:       2.2088696    2.2090386    2.2090386    2.2099819    2.2099819
-:EIG01161:       2.2101161    2.2111768    2.2118244    2.2118244    2.2120873
-:EIG01166:       2.2127147    2.2137756    2.2137756    2.2149841    2.2167952
-:EIG01171:       2.2168032    2.2168032    2.2183308    2.2183308    2.2200837
-:EIG01176:       2.2203501    2.2203501    2.2207222    2.2207222    2.2211076
-:EIG01181:       2.2216374    2.2216374    2.2223272    2.2223272    2.2231958
-:EIG01186:       2.2246946    2.2252904    2.2252904    2.2286877    2.2307202
-:EIG01191:       2.2431366    2.2433105    2.2433105    2.2434101    2.2434101
-:EIG01196:       2.2446972    2.2448200    2.2448200    2.2489762    2.2489762
- 
-:EIG01201:       2.2497582    2.2527454    2.2527454    2.2544213    2.2558086
-:EIG01206:       2.2558086    2.2566427    2.2577018    2.2603566    2.2603566
-:EIG01211:       2.2717786    2.2717786    2.2722724    2.2739680    2.2739680
-:EIG01216:       2.2749642    2.2930591    2.3049909    2.3049909    2.3065764
-:EIG01221:       2.3104125    2.3104125    2.3369811    2.3410654    2.3410654
-:EIG01226:       2.3436406    2.3436406    2.3443124    2.3465303    2.3485345
-:EIG01231:       2.3489685    2.3489685    2.3509462    2.3511577    2.3511577
-:EIG01236:       2.3547113    2.3560389    2.3560389    2.3565973    2.3565973
-:EIG01241:       2.3609791    2.3789251    2.3789251    2.3792984    2.3810303
-:EIG01246:       2.3810303    2.3867488    2.3946367    2.3948082    2.3948082
- 
-:EIG01251:       2.3955580    2.3955580    2.3970138    2.3970138    2.3981045
-:EIG01256:       2.3985333    2.3986134    2.3992428    2.3992428    2.3997079
-:EIG01261:       2.3997842    2.3997842    2.4021504    2.4021504    2.4046036
-:EIG01266:       2.4046036    2.4099369    2.4099369    2.4100686    2.4127860
-:EIG01271:       2.4129923    2.4129923    2.4133011    2.4135199    2.4135199
-:EIG01276:       2.4143370    2.4161155    2.4161155    2.4164092    2.4177723
-:EIG01281:       2.4179834    2.4179834    2.4186413    2.4186413    2.4198848
-:EIG01286:       2.4198848    2.4203764    2.4208388    2.4208388    2.4216080
-:EIG01291:       2.4216080    2.4232399    2.4243921    2.4278410    2.4278410
-:EIG01296:       2.4316835    2.4360448    2.4399722    2.4403711    2.4403711
- 
-:EIG01301:       2.4409720    2.4422988    2.4422988    2.4424798    2.4424798
-:EIG01306:       2.4432025    2.4432025    2.4450641    2.4510318    2.4510318
-:EIG01311:       2.4521150    2.4522780    2.4522780    2.4542406    2.4558350
-:EIG01316:       2.4558350    2.4607059    2.4620427    2.4620565    2.4620565
-:EIG01321:       2.4672349    2.4679313    2.4679313    2.4690026    2.4690026
-:EIG01326:       2.4696867    2.4713323    2.4713323    2.4726340    2.4729635
-:EIG01331:       2.4729635    2.4752082    2.4752082    2.4781182    2.4804841
-:EIG01336:       2.4830416    2.4830416    2.4839037    2.4889561    2.4906446
-:EIG01341:       2.4906446    2.4912399    2.4912399    2.4971705
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454889   -0.398941  2.00000000
-:BAN00090:  90   -0.437558   -0.396885  2.00000000
-:BAN00091:  91   -0.433546   -0.390947  2.00000000
-:BAN00092:  92   -0.395732   -0.369699  2.00000000
-:BAN00093:  93   -0.383146   -0.307568  2.00000000
-:BAN00094:  94   -0.382633   -0.307568  2.00000000
-:BAN00095:  95   -0.375957   -0.307260  2.00000000
-:BAN00096:  96   -0.340191   -0.299904  2.00000000
-:BAN00097:  97   -0.305814   -0.268437  2.00000000
-:BAN00098:  98   -0.221742   -0.204639  1.89903644
-:BAN00099:  99   -0.205152   -0.193393  0.10096356
-:BAN00100: 100   -0.197569   -0.193393  0.00000000
-:BAN00101: 101   -0.156405   -0.100089  0.00000000
-:BAN00102: 102   -0.099439   -0.071650  0.00000000
-:BAN00103: 103   -0.098579   -0.058627  0.00000000
-:BAN00104: 104   -0.090783   -0.043051  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051089783
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827955
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45428    -5.10295     4.64867       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970085
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53590    -0.50741    -2.55081     4.08671       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970602
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48450    -0.12203    -2.64781     4.13233       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981028
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21180    -0.19181    -2.30302     4.51482       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980960
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46466    -2.13429    -2.33036       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992253
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83882    -1.52023    -2.31857       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987352
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61776    -2.31746    -2.30029       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982038
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72885    -2.29372    -2.43514       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983006
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49722    -2.31447    -2.18275       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983671
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62947    -2.30990    -2.31955       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71148    -2.32198    -2.38949       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984895
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7525    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21602    -0.05205    -2.23970     4.45573       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986237
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244750      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880653317
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.094925681      0.000000000      0.000000000    163.094925681
-
-:1S 001: 1S                 -19.801468671 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.223369065      2.274268964     21.101163360      0.000000000
-
-:1S 002: 1S                 -19.739696269 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.499609804    -35.251801524     -4.187216914      0.000000000
-
-:1S 003: 1S                 -19.734670488 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.701985426     -0.958967612     13.668386361      0.000000000
-
-:1S 004: 1S                 -19.721547296 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.161066862      0.000000000      0.000000000     -5.161066862
-
-:1S 005: 1S                 -19.719933084 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.628849535      0.000000000      0.000000000    -13.628849535
-
-:1S 006: 1S                 -19.705255566 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.345543937      0.000000000      0.000000000      1.345543937
-
-:1S 007: 1S                 -19.720633988 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.286806838      0.000000000      0.000000000      6.286806838
-
-:1S 008: 1S                 -19.714727324 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.562258755      0.000000000      0.000000000     -6.562258755
-
-:1S 009: 1S                 -19.718073133 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.344116815      0.000000000      0.000000000     -0.344116815
-
-:1S 010: 1S                 -19.718107608 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.475767709      0.000000000      0.000000000     -4.475767709
-
-:1S 011: 1S                 -19.711756632 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280707278     -3.254626411     -4.158518520      0.000000000
-
-:1S 012: 1S                 -19.710596100 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700878370 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778029        0.000000      122.811063      127.589092
-:RTO002:   2        4.611224        0.000000      122.765178      127.376402
-:RTO003:   3        4.610188        0.000000      122.763688      127.373877
-:RTO004:   4        4.607478        0.000000      122.759042      127.366519
-:RTO005:   5        4.605651        0.000000      122.758790      127.364441
-:RTO006:   6        4.606458        0.000000      122.752310      127.358768
-:RTO007:   7        4.610185        0.000000      122.755726      127.365911
-:RTO008:   8        4.610608        0.000000      122.758564      127.369172
-:RTO009:   9        4.604276        0.000000      122.757791      127.362066
-:RTO010:  10        4.607985        0.000000      122.757659      127.365643
-:RTO011:  11        4.610080        0.000000      122.758171      127.368251
-:RTO012:  12        4.601887        0.000000      122.756913      127.358801
-:RTO013:  13        4.590481        0.000000      122.756823      127.347304
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143894
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277143
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698397
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703569
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807836
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807144
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920048
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871039
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817914
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827611
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834251
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824217
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846490
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859912
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338184
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217063
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704409
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808079
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813037
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928177
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872360
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819359
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834321
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835587
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853792
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869888
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072306
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006454
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001643
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000480
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007088
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009757
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001541
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001667
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008021
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001547
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001584
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008721
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011916
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072306 for atom    1 spin 1)      0.0008699
-:BIG check (qbig,qrms,qtot)    0.241D-02   0.133D-02   0.870D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          24        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.097E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.739E-02 % 
- Step History
- 1  1.5807E-01  1.1124E+00  3.3059E-02  1.0000E+00
- 2  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 3  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 4  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 5  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 6  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 7  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 8  1.6421E-01  9.5777E-01  4.4172E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   16
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.120618E+00   0.000000E+00  -1.030936E-03   6.698812E+00   8.835234E+00   0.000000E+00
-   2   3.712704E-01   0.000000E+00   6.787505E-01   6.854096E-01   1.070038E+00   0.000000E+00
-   3   3.836416E-01   0.000000E+00   6.132531E-01   5.359725E-01   9.193248E-01   0.000000E+00
-   4   1.120464E-02   0.000000E+00   5.825022E-01   4.553199E-02   4.348035E-02   0.000000E+00
-   5   5.194126E-03   0.000000E+00   5.498912E-03   2.179426E-02   1.617041E-02   0.000000E+00
-   6   4.452649E-05   0.000000E+00   5.456776E-01   1.247247E-02   7.720124E-03   0.000000E+00
-   7   6.620914E-06   0.000000E+00   4.618432E-01   6.651401E-06   1.272072E-05   0.000000E+00
-   8   8.817314E-08   0.000000E+00   5.485580E-03   1.541517E-07   3.099338E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.187D+01  0.316D+01
-:INFO :   Ratio Explained   8.779E-07
-Expected diagonalization  5.8552E-07  2.5000E-04
-:INFO :  Singular value   9.049E+00 Weight   1.000E+00 Projections   2.416E-02 -2.748E-02
-:INFO :  Singular value   1.077E+00 Weight   1.000E+00 Projections  -1.207E-03 -2.589E-03
-:INFO :  Singular value   9.220E-01 Weight   1.000E+00 Projections   5.262E-04  1.841E-03
-:INFO :  Singular value   4.520E-02 Weight   1.000E+00 Projections  -6.717E-04 -1.111E-02
-:INFO :  Singular value   1.942E-02 Weight   9.998E-01 Projections   2.359E-02 -5.622E-03
-:INFO :  Singular value   5.986E-03 Weight   9.983E-01 Projections   6.142E-04  2.790E-02
-:INFO :  Singular value   1.271E-05 Weight   2.579E-03 Projections  -1.933E-04  1.599E-04
-:INFO :  Singular value   3.099E-07 Weight   1.537E-06 Projections   2.357E-02 -6.532E-07
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.09  6.735E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   174.60  2.292E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.162D+00  0.200D+00  0.361D+02  0.162D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.040 PRED 0.004 NEXT 0.004 COND 1.13E+00
-:INFOA :   Angle     MSEC  to MSR1 Full      12.64
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 9.942E-05 |PRATT|= 5.023E-02 ANGLE=  33.3 DEGREES
-:DIRQ :  |MSR1|= 1.023E-04 |PRATT|= 5.026E-02 ANGLE=  31.9 DEGREES
-:DIR  :  |MSR1|= 1.427E-04 |PRATT|= 7.105E-02 ANGLE=  32.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.162  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338004
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217105
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692971
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704408
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808081
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813035
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928168
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872362
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819365
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834317
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835591
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853792
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869884
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707602
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.589          0.000          0.000        -25.589 partial forces
-:FOR002:   2.ATOM         50.718        -50.526          4.417          0.000 partial forces
-:FOR003:   3.ATOM         10.764          0.007         10.764          0.000 partial forces
-:FOR004:   4.ATOM          6.484         -5.361         -3.648          0.000 partial forces
-:FOR005:   5.ATOM          4.012          0.000          0.000          4.012 partial forces
-:FOR006:   6.ATOM         34.485          0.000          0.000         34.485 partial forces
-:FOR007:   7.ATOM          2.682          0.000          0.000         -2.682 partial forces
-:FOR008:   8.ATOM          9.023          0.000          0.000         -9.023 partial forces
-:FOR009:   9.ATOM          4.809          0.000          0.000          4.809 partial forces
-:FOR010:  10.ATOM          0.700          0.000          0.000          0.700 partial forces
-:FOR011:  11.ATOM          1.825          0.000          0.000          1.825 partial forces
-:FOR012:  12.ATOM          3.332          1.855          2.768          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.795         22.161          0.000 partial forces
-:FCA002:   2.ATOM                       -50.526          4.417          0.000 partial forces
-:FCA003:   3.ATOM                         0.007         10.764          0.000 partial forces
-:FCA004:   4.ATOM                        -5.361         -3.648          0.000 partial forces
-:FCA005:   5.ATOM                         2.006          3.474          0.000 partial forces
-:FCA006:   6.ATOM                        17.243         29.865          0.000 partial forces
-:FCA007:   7.ATOM                        -2.682          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.512         -7.814          0.000 partial forces
-:FCA009:   9.ATOM                         4.809          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.350          0.607          0.000 partial forces
-:FCA011:  11.ATOM                         1.825          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.855          2.768          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.773860266    14.773860266     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.342102450   -24.754344893     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.007645128    10.768043374     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.190218098    -6.743112981     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.316045340     4.632090681     0.000000000 partial forces
-:FGL006:   6.ATOM                19.910012498    39.820024996     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.096994831    -1.548497415     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.209545110   -10.419090220     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.553175325     2.776587662     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.404346516     0.808693031     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.107400551     1.053700275     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.142211320     3.839369679     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE026: 26. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75837   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12087     0.19367
-                               V22  TOT/SRF=     1.25701    -1.00288
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12218    0.00000    0.00000       -1.12218    0.00000    0.00000
-              0.00000   -3.63620    0.00000        0.00000   -3.63620    0.00000
-              0.00000    0.00000    4.75837        0.00000    0.00000    4.75837
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52834
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22288   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92507    -1.05266
-                               V22  TOT/SRF=     0.36901    -0.09773
-                               V22M TOT/SRF=    -0.54418    -0.04466
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74243   -0.54418    0.00000       -0.45395    0.00000    0.00000
-             -0.54418   -1.48045    0.00000        0.00000   -1.76894    0.00000
-              0.00000    0.00000    2.22288        0.00000    0.00000    2.22288
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5301  0.0000
-                                     -0.5301  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59157
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31123   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00159    -1.00572
-                               V22  TOT/SRF=     0.54337    -0.00448
-                               V22M TOT/SRF=    -0.09182     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61224   -0.09182    0.00000       -0.60454    0.00000    0.00000
-             -0.09182   -1.69899    0.00000        0.00000   -1.70669    0.00000
-              0.00000    0.00000    2.31123        0.00000    0.00000    2.31123
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47687
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70005   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33831    -0.99701
-                               V22  TOT/SRF=     0.03095    -0.01046
-                               V22M TOT/SRF=    -0.18116    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31907   -0.18116    0.00000       -1.16624    0.00000    0.00000
-             -0.18116   -1.38098    0.00000        0.00000   -1.53381    0.00000
-              0.00000    0.00000    2.70005        0.00000    0.00000    2.70005
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13614
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63513   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21724     0.50200
-                               V22  TOT/SRF=     1.93236    -0.86203
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63513    0.00000    0.00000        2.63513    0.00000    0.00000
-              0.00000   -1.22959    0.00000        0.00000   -1.22959    0.00000
-              0.00000    0.00000   -1.40554        0.00000    0.00000   -1.40554
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06677
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90551   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16101     0.53933
-                               V22  TOT/SRF=     1.23520    -0.95280
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90551    0.00000    0.00000        1.90551    0.00000    0.00000
-              0.00000   -0.56489    0.00000        0.00000   -0.56489    0.00000
-              0.00000    0.00000   -1.34062        0.00000    0.00000   -1.34062
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40710
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77928   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21828     0.48676
-                               V22  TOT/SRF=     2.07591    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77928    0.00000    0.00000        2.77928    0.00000    0.00000
-              0.00000   -1.37254    0.00000        0.00000   -1.37254    0.00000
-              0.00000    0.00000   -1.40674        0.00000    0.00000   -1.40674
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01231
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91613   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30520     0.50417
-                               V22  TOT/SRF=     2.16257    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91613    0.00000    0.00000        2.91613    0.00000    0.00000
-              0.00000   -1.40901    0.00000        0.00000   -1.40901    0.00000
-              0.00000    0.00000   -1.50711        0.00000    0.00000   -1.50711
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03364
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66386   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09790     0.50145
-                               V22  TOT/SRF=     2.02999    -0.86348
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66386    0.00000    0.00000        2.66386    0.00000    0.00000
-              0.00000   -1.39611    0.00000        0.00000   -1.39611    0.00000
-              0.00000    0.00000   -1.26774        0.00000    0.00000   -1.26774
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04819
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81678   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22272     0.49599
-                               V22  TOT/SRF=     2.11084    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81678    0.00000    0.00000        2.81678    0.00000    0.00000
-              0.00000   -1.40490    0.00000        0.00000   -1.40490    0.00000
-              0.00000    0.00000   -1.41188        0.00000    0.00000   -1.41188
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90262   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29113     0.48537
-                               V22  TOT/SRF=     2.15718    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90262    0.00000    0.00000        2.90262    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49087        0.00000    0.00000   -1.49087
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61298   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26291    -1.00628
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04272     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28352   -0.04272    0.00000       -1.25799    0.00000    0.00000
-             -0.04272   -1.32946    0.00000        0.00000   -1.35500    0.00000
-              0.00000    0.00000    2.61298        0.00000    0.00000    2.61298
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03713
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38541   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06582    -1.02356
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19270    0.00000    0.00000       -1.19270    0.00000    0.00000
-              0.00000   -1.19270    0.00000        0.00000   -1.19270    0.00000
-              0.00000    0.00000    2.38541        0.00000    0.00000    2.38541
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.631573394      0.000000000      0.000000000   -188.631573394
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.365118193    -52.795586988    -16.671001983      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.287504833     35.248507685     14.949104734      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.865566308     -4.400176035    -17.315221927      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.168975949      0.000000000      0.000000000      9.168975949
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.111608371      0.000000000      0.000000000     48.111608371
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.026526057      0.000000000      0.000000000     -4.026526057
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.310680420      0.000000000      0.000000000    -15.310680420
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.370869197      0.000000000      0.000000000     11.370869197
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.046616083      0.000000000      0.000000000      1.046616083
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.299665904      0.000000000      0.000000000      6.299665904
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.608724569      5.110470297      6.927714778      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708181E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708181E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904056E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904056E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907083E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907083E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866838E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866838E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893988E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893988E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146311E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146311E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892951E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892951E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884176E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884176E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912215E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912215E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889877E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889877E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887221E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887221E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955154E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955154E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977231E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977231E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20693010   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83351  -2.69370  -1.13981 v5,v5c,v5x  -0.00898   0.12968  -0.13867
-:VZERY:v0,v0c,v0x  -0.17547   0.00000  -0.17547 v5,v5c,v5x  -0.17547   0.00000  -0.17547
-:VZERX:v0,v0c,v0x  -0.27554  -0.08304  -0.19251 v5,v5c,v5x  -0.12051   0.04148  -0.16198
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642731   -1.6011454   -1.6011454   -1.5965131   -1.5965131
-:EIG00006:      -1.5955038   -1.5630504   -1.4624813   -1.4616540   -1.4616540
-:EIG00011:      -1.4551579   -1.4551579   -1.4313787   -1.3947793   -1.3947793
-:EIG00016:      -1.3932421   -1.3868151   -1.3868151   -1.3284205   -1.2344141
-:EIG00021:      -1.2327846   -1.2327846   -1.2292333   -1.2292333   -1.1866081
-:EIG00026:      -1.1573298   -1.1571084   -1.1571084   -1.1370936   -1.1370936
-:EIG00031:      -1.0990527   -1.0580169   -1.0569522   -1.0569522   -1.0364606
-:EIG00036:      -1.0364606   -0.9591697   -0.8804925   -0.8804925   -0.8804270
-:EIG00041:      -0.8739416   -0.8739416   -0.8673624   -0.8658389   -0.8631941
-:EIG00046:      -0.8631941   -0.8283187   -0.8283187   -0.7741935   -0.7624620
- 
-:EIG00051:      -0.7587031   -0.7568600   -0.7568600   -0.7294292   -0.7294292
-:EIG00056:      -0.7132332   -0.6844085   -0.6844085   -0.6806258   -0.6806258
-:EIG00061:      -0.6804035   -0.6698510   -0.6688547   -0.6688547   -0.6653733
-:EIG00066:      -0.6653733   -0.6652926   -0.6650305   -0.6626116   -0.6626116
-:EIG00071:      -0.6467470   -0.5840161   -0.5840161   -0.5427073   -0.5360951
-:EIG00076:      -0.5360951   -0.5323464   -0.5256703   -0.5245088   -0.5245088
-:EIG00081:      -0.5217632   -0.5217632   -0.5118028   -0.4979023   -0.4566878
-:EIG00086:      -0.4566878   -0.4563097   -0.4548887   -0.4548887   -0.4335460
-:EIG00091:      -0.4335460   -0.3957306   -0.3075689   -0.3075689   -0.3072597
-:EIG00096:      -0.3058143   -0.3058143   -0.2210608   -0.1933818   -0.1933818
- 
-:EIG00101:      -0.1000892   -0.0985795   -0.0985795   -0.0907820   -0.0907820
-:EIG00106:      -0.0374338    0.0420627    0.0420627    0.0468451    0.0489834
-:EIG00111:       0.0525017    0.0525017    0.1019970    0.1090140    0.1093387
-:EIG00116:       0.1411217    0.1411398    0.1411398    0.1441391    0.1441391
-:EIG00121:       0.1535258    0.1722722    0.1792912    0.1792912    0.1855587
-:EIG00126:       0.1855587    0.1887249    0.1977884    0.1984435    0.1984435
-:EIG00131:       0.2001832    0.2001832    0.2012410    0.2040658    0.2064463
-:EIG00136:       0.2064463    0.2067612    0.2067612    0.2087618    0.2133831
-:EIG00141:       0.2821558    0.2827878    0.2846003    0.2846003    0.2851167
-:EIG00146:       0.2851167    0.3069517    0.3078176    0.3078176    0.3099478
- 
-:EIG00151:       0.3099478    0.3130462    0.3251602    0.3307961    0.3313985
-:EIG00156:       0.3313985    0.3332602    0.3332602    0.3383357    0.3393335
-:EIG00161:       0.3393335    0.3402190    0.3431285    0.3465962    0.3465962
-:EIG00166:       0.3669634    0.3871376    0.3893710    0.3893710    0.3894252
-:EIG00171:       0.3897668    0.3897668    0.3928365    0.3995803    0.3995803
-:EIG00176:       0.4007549    0.4007549    0.4011920    0.4023320    0.4059416
-:EIG00181:       0.4059416    0.4064902    0.4100376    0.4100376    0.4247967
-:EIG00186:       0.4263429    0.4263429    0.4281495    0.4281495    0.4285840
-:EIG00191:       0.4338493    0.4338493    0.4344416    0.4344416    0.4348123
-:EIG00196:       0.4389553    0.4419895    0.4501216    0.4501216    0.4618737
- 
-:EIG00201:       0.4618737    0.4654778    0.4654778    0.4656298    0.4731916
-:EIG00206:       0.4731916    0.4739567    0.4739567    0.4743366    0.4745083
-:EIG00211:       0.4813727    0.4825964    0.4825964    0.4850526    0.4850526
-:EIG00216:       0.4875696    0.4876479    0.4876479    0.4880665    0.4880665
-:EIG00221:       0.4883600    0.4885986    0.4959338    0.4973620    0.4973620
-:EIG00226:       0.4988704    0.4988704    0.4991757    0.5005884    0.5005884
-:EIG00231:       0.5018205    0.5023297    0.5023297    0.5062945    0.5572349
-:EIG00236:       0.5692546    0.5714216    0.5714216    0.5716041    0.5721819
-:EIG00241:       0.5721819    0.5939317    0.5969590    0.5972934    0.5972934
-:EIG00246:       0.5987584    0.5987584    0.5997474    0.6014216    0.6014216
- 
-:EIG00251:       0.6051868    0.6051868    0.6056458    0.6067324    0.6070727
-:EIG00256:       0.6185136    0.6185136    0.6191216    0.6193463    0.6193463
-:EIG00261:       0.6193624    0.6242092    0.6264853    0.6264853    0.6307678
-:EIG00266:       0.6312024    0.6312024    0.6325412    0.6358341    0.6358341
-:EIG00271:       0.6463269    0.6473674    0.6473674    0.6508519    0.6508519
-:EIG00276:       0.6511848    0.6522643    0.6522643    0.6664316    0.6747341
-:EIG00281:       0.6747341    0.6751814    0.6751814    0.6758302    0.6758432
-:EIG00286:       0.6818735    0.6870601    0.6870601    0.6882118    0.6882118
-:EIG00291:       0.6890406    0.6895750    0.6895750    0.6921086    0.6935061
-:EIG00296:       0.6935061    0.6957017    0.7000737    0.7002143    0.7007671
- 
-:EIG00301:       0.7012364    0.7012364    0.7022364    0.7022364    0.7060737
-:EIG00306:       0.7123712    0.7132704    0.7132704    0.7143825    0.7143825
-:EIG00311:       0.7144480    0.7173418    0.7173418    0.7176718    0.7181208
-:EIG00316:       0.7181208    0.7185535    0.7185535    0.7247058    0.7670055
-:EIG00321:       0.7677781    0.7677781    0.7686277    0.7690995    0.7690995
-:EIG00326:       0.7748083    0.7751591    0.7768798    0.7768798    0.7781497
-:EIG00331:       0.7781497    0.7784985    0.7849430    0.7869507    0.7876971
-:EIG00336:       0.7876971    0.7877832    0.7877832    0.7885983    0.7885983
-:EIG00341:       0.7888435    0.7894047    0.7894687    0.7894687    0.7999025
-:EIG00346:       0.8077151    0.8081592    0.8081592    0.8086770    0.8086770
- 
-:EIG00351:       0.8097302    0.8097302    0.8099793    0.8102366    0.8115120
-:EIG00356:       0.8115120    0.8146363    0.8146363    0.8366526    0.8550299
-:EIG00361:       0.8588190    0.8588190    0.8626421    0.8626421    0.8631792
-:EIG00366:       0.8633672    0.8634527    0.8634527    0.8650396    0.8650396
-:EIG00371:       0.8691088    0.8691088    0.8694024    0.8719406    0.8758211
-:EIG00376:       0.8758211    0.8768505    0.8768505    0.8778751    0.8779218
-:EIG00381:       0.8782362    0.8800795    0.8805591    0.8805591    0.8822475
-:EIG00386:       0.8825501    0.8825501    0.9019883    0.9019883    0.9027270
-:EIG00391:       0.9027270    0.9030605    0.9030605    0.9036705    0.9038827
-:EIG00396:       0.9045870    0.9052500    0.9052500    0.9074332    0.9077500
- 
-:EIG00401:       0.9087909    0.9087909    0.9109512    0.9109512    0.9115235
-:EIG00406:       0.9208805    0.9208805    0.9224119    0.9276619    0.9276619
-:EIG00411:       0.9284910    0.9290914    0.9290914    0.9513446    0.9575212
-:EIG00416:       0.9575212    0.9583264    0.9583709    0.9587327    0.9587327
-:EIG00421:       0.9603980    0.9603980    0.9631438    0.9699226    0.9699226
-:EIG00426:       0.9801398    0.9803557    0.9803557    0.9809501    0.9832629
-:EIG00431:       0.9832629    0.9936356    0.9953946    0.9962916    0.9962916
-:EIG00436:       0.9963906    0.9974763    0.9974763    0.9979961    0.9994846
-:EIG00441:       0.9994846    1.0017502    1.0017502    1.0039388    1.0114031
-:EIG00446:       1.0114031    1.0115381    1.0134124    1.0134124    1.0163342
- 
-:EIG00451:       1.0221155    1.0221155    1.0239983    1.0270750    1.0326778
-:EIG00456:       1.0326778    1.0332757    1.0332757    1.0352413    1.0352413
-:EIG00461:       1.0356855    1.0371931    1.0373293    1.0411689    1.0411689
-:EIG00466:       1.0465464    1.0465464    1.0497431    1.0579516    1.0609952
-:EIG00471:       1.0611542    1.0611542    1.0623433    1.0623433    1.0643248
-:EIG00476:       1.0643336    1.0643336    1.0713316    1.0713316    1.0804336
-:EIG00481:       1.0975542    1.1297967    1.1298473    1.1298473    1.1339983
-:EIG00486:       1.1339983    1.1493727    1.1526918    1.1526918    1.1557726
-:EIG00491:       1.1563364    1.1563364    1.1573010    1.1585396    1.1585396
-:EIG00496:       1.1594318    1.1594318    1.1664194    1.1755764    1.1821921
- 
-:EIG00501:       1.1840741    1.1840741    1.1846672    1.1849272    1.1849272
-:EIG00506:       1.1887778    1.1937106    1.1996980    1.1996980    1.2015916
-:EIG00511:       1.2040533    1.2040533    1.2081401    1.2081401    1.2093103
-:EIG00516:       1.2093103    1.2094614    1.2119317    1.2124174    1.2132610
-:EIG00521:       1.2132610    1.2146655    1.2146894    1.2146894    1.2151006
-:EIG00526:       1.2151006    1.2165332    1.2165332    1.2185663    1.2231676
-:EIG00531:       1.2231676    1.2237171    1.2239130    1.2272653    1.2273654
-:EIG00536:       1.2273654    1.2286357    1.2286357    1.2311316    1.2378435
-:EIG00541:       1.2378435    1.2391968    1.2403494    1.2403988    1.2403988
-:EIG00546:       1.2405075    1.2410777    1.2410777    1.2412493    1.2412493
- 
-:EIG00551:       1.2416710    1.2432055    1.2434149    1.2434149    1.2508895
-:EIG00556:       1.2508895    1.2545893    1.2590461    1.2714056    1.2714056
-:EIG00561:       1.2730010    1.2739892    1.2739892    1.2776042    1.2779600
-:EIG00566:       1.2779600    1.2799194    1.2808181    1.2808181    1.2821505
-:EIG00571:       1.2951329    1.2958337    1.2977937    1.2977937    1.2999006
-:EIG00576:       1.2999006    1.3016540    1.3016540    1.3039426    1.3155080
-:EIG00581:       1.3159873    1.3159873    1.3170961    1.3197236    1.3197236
-:EIG00586:       1.3226373    1.3226373    1.3242814    1.3242814    1.3249950
-:EIG00591:       1.3262937    1.3270932    1.3270932    1.3311919    1.3341436
-:EIG00596:       1.3361906    1.3361906    1.3480175    1.3481922    1.3482110
- 
-:EIG00601:       1.3482110    1.3488662    1.3488662    1.3497079    1.3497079
-:EIG00606:       1.3501682    1.3501682    1.3509183    1.3509183    1.3513454
-:EIG00611:       1.3584543    1.3584543    1.3590059    1.3607557    1.3622793
-:EIG00616:       1.3622793    1.3632148    1.3645570    1.3708289    1.3708289
-:EIG00621:       1.3711120    1.3720419    1.3720419    1.3732762    1.3732762
-:EIG00626:       1.3741936    1.3759699    1.3759699    1.3763953    1.3768465
-:EIG00631:       1.3783854    1.3783854    1.3793400    1.3818719    1.3819805
-:EIG00636:       1.3819805    1.3840785    1.3840785    1.3846879    1.3847392
-:EIG00641:       1.3847392    1.3848388    1.3848388    1.3850542    1.3906015
-:EIG00646:       1.3963819    1.3963819    1.3969869    1.4167098    1.4171473
- 
-:EIG00651:       1.4171473    1.4173826    1.4200924    1.4264725    1.4264725
-:EIG00656:       1.4273892    1.4273892    1.4320713    1.4320713    1.4327374
-:EIG00661:       1.4346482    1.4346482    1.4352754    1.4352754    1.4357014
-:EIG00666:       1.4369804    1.4374513    1.4422377    1.4445059    1.4445059
-:EIG00671:       1.4475255    1.4509894    1.4509894    1.4516317    1.4516317
-:EIG00676:       1.4528666    1.4530861    1.4530861    1.4618738    1.4618738
-:EIG00681:       1.4629655    1.4651291    1.4697183    1.4697183    1.4719748
-:EIG00686:       1.4735907    1.4735907    1.4739473    1.4739473    1.4742582
-:EIG00691:       1.4754393    1.4800936    1.4800936    1.4807278    1.4901524
-:EIG00696:       1.4905129    1.4905129    1.4925506    1.4925506    1.4963409
- 
-:EIG00701:       1.4963409    1.4964494    1.4986499    1.5022290    1.5022290
-:EIG00706:       1.5041922    1.5041922    1.5045199    1.5051056    1.5056861
-:EIG00711:       1.5056861    1.5067492    1.5067492    1.5067698    1.5071830
-:EIG00716:       1.5071830    1.5073183    1.5245970    1.5245970    1.5257543
-:EIG00721:       1.5263047    1.5263047    1.5263234    1.5277363    1.5277363
-:EIG00726:       1.5303171    1.5416238    1.5416238    1.5426932    1.5473863
-:EIG00731:       1.5551207    1.5551207    1.5553679    1.5568433    1.5568433
-:EIG00736:       1.5582303    1.5592764    1.5692795    1.5692795    1.5725544
-:EIG00741:       1.5725544    1.5748557    1.5748557    1.5762107    1.5769509
-:EIG00746:       1.5769509    1.5771419    1.5776113    1.5776113    1.5776221
- 
-:EIG00751:       1.5819968    1.5830949    1.5845971    1.5845971    1.5846044
-:EIG00756:       1.5860921    1.5860921    1.5887162    1.5967121    1.6006957
-:EIG00761:       1.6006957    1.6037646    1.6037646    1.6040579    1.6051556
-:EIG00766:       1.6051556    1.6051739    1.6066289    1.6091702    1.6091702
-:EIG00771:       1.6098322    1.6098322    1.6107715    1.6167677    1.6183540
-:EIG00776:       1.6183540    1.6292372    1.6348784    1.6348784    1.6394234
-:EIG00781:       1.6394234    1.6400239    1.6402708    1.6424047    1.6424047
-:EIG00786:       1.6482336    1.6482336    1.6483493    1.6490816    1.6505453
-:EIG00791:       1.6505453    1.6512734    1.6515922    1.6515922    1.6528348
-:EIG00796:       1.6533623    1.6533623    1.6538687    1.6538687    1.6552707
- 
-:EIG00801:       1.6592013    1.6600378    1.6600378    1.6615105    1.6615105
-:EIG00806:       1.6623955    1.6626410    1.6626410    1.6630383    1.6640490
-:EIG00811:       1.6640490    1.6647993    1.6648324    1.6648324    1.6679676
-:EIG00816:       1.6718857    1.6767607    1.6767607    1.6790775    1.6924103
-:EIG00821:       1.6969229    1.6977013    1.6977013    1.6980051    1.6980051
-:EIG00826:       1.6992164    1.6992164    1.7017417    1.7017417    1.7033011
-:EIG00831:       1.7047990    1.7240924    1.7255740    1.7255740    1.7259394
-:EIG00836:       1.7259394    1.7297828    1.7388599    1.7554997    1.7554997
-:EIG00841:       1.7555863    1.7562879    1.7562879    1.7578308    1.7578308
-:EIG00846:       1.7581989    1.7596179    1.7596179    1.7605951    1.7605951
- 
-:EIG00851:       1.7610809    1.7636700    1.7686524    1.7686524    1.7707070
-:EIG00856:       1.7716517    1.7716517    1.7745597    1.7760398    1.7760398
-:EIG00861:       1.7810229    1.7862531    1.7867203    1.7870432    1.7870432
-:EIG00866:       1.7870632    1.7870632    1.7880719    1.7888099    1.7888099
-:EIG00871:       1.7889486    1.7889486    1.7892109    1.7904141    1.7904141
-:EIG00876:       1.7943053    1.7943053    1.7952710    1.7952710    1.7966899
-:EIG00881:       1.7973312    1.8007310    1.8015664    1.8015664    1.8075535
-:EIG00886:       1.8121312    1.8288538    1.8289645    1.8289645    1.8296876
-:EIG00891:       1.8296876    1.8331807    1.8372109    1.8372109    1.8378288
-:EIG00896:       1.8392743    1.8392743    1.8448274    1.8448274    1.8454933
- 
-:EIG00901:       1.8490802    1.8527366    1.8527366    1.8585522    1.8623729
-:EIG00906:       1.8623729    1.8682088    1.8682088    1.8709658    1.8716282
-:EIG00911:       1.8716479    1.8716479    1.8727950    1.8727950    1.8815068
-:EIG00916:       1.8866678    1.8866678    1.8893825    1.8895279    1.8895279
-:EIG00921:       1.8937977    1.8960931    1.8960931    1.9015932    1.9015932
-:EIG00926:       1.9029837    1.9037948    1.9038239    1.9038239    1.9040563
-:EIG00931:       1.9040563    1.9054618    1.9065957    1.9109969    1.9111982
-:EIG00936:       1.9111982    1.9215786    1.9215786    1.9242054    1.9250257
-:EIG00941:       1.9251118    1.9251118    1.9256042    1.9256042    1.9280104
-:EIG00946:       1.9280104    1.9286244    1.9312958    1.9395493    1.9395493
- 
-:EIG00951:       1.9396119    1.9409515    1.9409515    1.9446311    1.9446311
-:EIG00956:       1.9460135    1.9472430    1.9472430    1.9474150    1.9489875
-:EIG00961:       1.9528213    1.9528213    1.9536763    1.9538865    1.9538865
-:EIG00966:       1.9561463    1.9562041    1.9562041    1.9574338    1.9576433
-:EIG00971:       1.9577640    1.9577640    1.9609029    1.9624804    1.9636261
-:EIG00976:       1.9636261    1.9654799    1.9658293    1.9658293    1.9678081
-:EIG00981:       1.9682575    1.9682575    1.9696571    1.9701066    1.9701066
-:EIG00986:       1.9706062    1.9712712    1.9712712    1.9741775    1.9741775
-:EIG00991:       1.9746867    1.9746867    1.9765797    1.9765797    1.9766419
-:EIG00996:       1.9815461    1.9819166    1.9888849    1.9888849    1.9921022
- 
-:EIG01001:       1.9962591    1.9962591    1.9978860    1.9978860    2.0089901
-:EIG01006:       2.0089901    2.0091714    2.0093438    2.0183734    2.0218233
-:EIG01011:       2.0218233    2.0224453    2.0224570    2.0231214    2.0231214
-:EIG01016:       2.0237105    2.0246913    2.0246913    2.0264100    2.0264100
-:EIG01021:       2.0350729    2.0452339    2.0452339    2.0466292    2.0476067
-:EIG01026:       2.0477106    2.0477106    2.0481242    2.0486412    2.0487014
-:EIG01031:       2.0487014    2.0507616    2.0507616    2.0516109    2.0530166
-:EIG01036:       2.0530166    2.0545970    2.0545970    2.0587411    2.0587411
-:EIG01041:       2.0588892    2.0612536    2.0613323    2.0613323    2.0625591
-:EIG01046:       2.0625591    2.0644455    2.0649918    2.0650201    2.0650201
- 
-:EIG01051:       2.0715188    2.0724705    2.0724705    2.0739503    2.0742514
-:EIG01056:       2.0742514    2.0922131    2.0935538    2.0935538    2.0970545
-:EIG01061:       2.0993846    2.0993846    2.1067508    2.1085380    2.1085380
-:EIG01066:       2.1093495    2.1102317    2.1102317    2.1104124    2.1111358
-:EIG01071:       2.1117129    2.1117129    2.1158519    2.1158519    2.1166270
-:EIG01076:       2.1171115    2.1171115    2.1174890    2.1174890    2.1181358
-:EIG01081:       2.1215001    2.1218857    2.1218857    2.1229152    2.1229152
-:EIG01086:       2.1233019    2.1276985    2.1400493    2.1400493    2.1504374
-:EIG01091:       2.1504374    2.1510136    2.1519441    2.1519441    2.1535987
-:EIG01096:       2.1538360    2.1539301    2.1568165    2.1568165    2.1589713
- 
-:EIG01101:       2.1589713    2.1597556    2.1621299    2.1621299    2.1627519
-:EIG01106:       2.1627519    2.1627842    2.1632530    2.1632530    2.1634581
-:EIG01111:       2.1636922    2.1650637    2.1650637    2.1655981    2.1655981
-:EIG01116:       2.1700752    2.1701865    2.1703797    2.1703797    2.1705093
-:EIG01121:       2.1722864    2.1722864    2.1757739    2.1763524    2.1763524
-:EIG01126:       2.1820904    2.1841478    2.1841478    2.1847485    2.1856575
-:EIG01131:       2.1859043    2.1863962    2.1863962    2.1864182    2.1864182
-:EIG01136:       2.1871831    2.1871831    2.1877898    2.1877898    2.1903819
-:EIG01141:       2.1910305    2.1930287    2.1930287    2.1981076    2.2000120
-:EIG01146:       2.2003640    2.2003640    2.2018228    2.2018228    2.2023478
- 
-:EIG01151:       2.2068039    2.2079102    2.2079102    2.2086122    2.2088685
-:EIG01156:       2.2088685    2.2090324    2.2090324    2.2099794    2.2099794
-:EIG01161:       2.2101112    2.2111728    2.2118227    2.2118227    2.2120817
-:EIG01166:       2.2127123    2.2137710    2.2137710    2.2149807    2.2167969
-:EIG01171:       2.2167973    2.2167973    2.2183270    2.2183270    2.2200777
-:EIG01176:       2.2203435    2.2203435    2.2207190    2.2207190    2.2211060
-:EIG01181:       2.2216363    2.2216363    2.2223263    2.2223263    2.2231931
-:EIG01186:       2.2246942    2.2252876    2.2252876    2.2286860    2.2307255
-:EIG01191:       2.2431410    2.2433108    2.2433108    2.2434085    2.2434085
-:EIG01196:       2.2446986    2.2448206    2.2448206    2.2489625    2.2489625
- 
-:EIG01201:       2.2497530    2.2527311    2.2527311    2.2544118    2.2558001
-:EIG01206:       2.2558001    2.2566337    2.2576958    2.2603476    2.2603476
-:EIG01211:       2.2717746    2.2717746    2.2722742    2.2739604    2.2739604
-:EIG01216:       2.2749598    2.2930416    2.3049895    2.3049895    2.3065625
-:EIG01221:       2.3104014    2.3104014    2.3369733    2.3410650    2.3410650
-:EIG01226:       2.3436410    2.3436410    2.3443145    2.3465205    2.3485208
-:EIG01231:       2.3489661    2.3489661    2.3509535    2.3511480    2.3511480
-:EIG01236:       2.3547066    2.3560316    2.3560316    2.3565963    2.3565963
-:EIG01241:       2.3609637    2.3789185    2.3789185    2.3792979    2.3810275
-:EIG01246:       2.3810275    2.3867507    2.3946440    2.3948046    2.3948046
- 
-:EIG01251:       2.3955497    2.3955497    2.3970028    2.3970028    2.3981072
-:EIG01256:       2.3985223    2.3985970    2.3992368    2.3992368    2.3996963
-:EIG01261:       2.3997718    2.3997718    2.4021413    2.4021413    2.4046004
-:EIG01266:       2.4046004    2.4099311    2.4099311    2.4100642    2.4127853
-:EIG01271:       2.4129897    2.4129897    2.4132980    2.4135178    2.4135178
-:EIG01276:       2.4143361    2.4161129    2.4161129    2.4164213    2.4177698
-:EIG01281:       2.4179755    2.4179755    2.4186393    2.4186393    2.4198836
-:EIG01286:       2.4198836    2.4203716    2.4208334    2.4208334    2.4216044
-:EIG01291:       2.4216044    2.4232275    2.4243919    2.4278369    2.4278369
-:EIG01296:       2.4316910    2.4360421    2.4399704    2.4403689    2.4403689
- 
-:EIG01301:       2.4409666    2.4422944    2.4422944    2.4424765    2.4424765
-:EIG01306:       2.4431898    2.4431898    2.4450439    2.4510304    2.4510304
-:EIG01311:       2.4521111    2.4522706    2.4522706    2.4542321    2.4558325
-:EIG01316:       2.4558325    2.4606955    2.4620349    2.4620538    2.4620538
-:EIG01321:       2.4672280    2.4679294    2.4679294    2.4689993    2.4689993
-:EIG01326:       2.4696840    2.4713287    2.4713287    2.4726230    2.4729604
-:EIG01331:       2.4729604    2.4752086    2.4752086    2.4781107    2.4804838
-:EIG01336:       2.4830421    2.4830421    2.4839012    2.4889538    2.4906435
-:EIG01341:       2.4906435    2.4912381    2.4912381    2.4971678
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454889   -0.398942  2.00000000
-:BAN00090:  90   -0.437558   -0.396885  2.00000000
-:BAN00091:  91   -0.433546   -0.390947  2.00000000
-:BAN00092:  92   -0.395731   -0.369699  2.00000000
-:BAN00093:  93   -0.383146   -0.307569  2.00000000
-:BAN00094:  94   -0.382632   -0.307569  2.00000000
-:BAN00095:  95   -0.375957   -0.307260  2.00000000
-:BAN00096:  96   -0.340191   -0.299904  2.00000000
-:BAN00097:  97   -0.305814   -0.268435  2.00000000
-:BAN00098:  98   -0.221740   -0.204627  1.89903821
-:BAN00099:  99   -0.205141   -0.193382  0.10096179
-:BAN00100: 100   -0.197558   -0.193382  0.00000000
-:BAN00101: 101   -0.156405   -0.100089  0.00000000
-:BAN00102: 102   -0.099439   -0.071650  0.00000000
-:BAN00103: 103   -0.098580   -0.058627  0.00000000
-:BAN00104: 104   -0.090782   -0.043052  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050974314
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827939
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45418    -5.10280     4.64862       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970084
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53590    -0.50737    -2.55083     4.08673       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970602
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48457    -0.12203    -2.64780     4.13235       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981029
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21180    -0.19179    -2.30302     4.51482       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980962
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46463    -2.13428    -2.33035       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992254
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83881    -1.52027    -2.31854       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987353
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61773    -2.31745    -2.30027       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982038
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72884    -2.29370    -2.43513       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983010
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49728    -2.31447    -2.18277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62943    -2.30990    -2.31955       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982667
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71154    -2.32202    -2.38951       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984897
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7525    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21601    -0.05205    -2.23966     4.45570       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986239
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244779      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880653223
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.060289618      0.000000000      0.000000000    163.060289618
-
-:1S 001: 1S                 -19.801452258 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.216138149      2.275906429     21.093713943      0.000000000
-
-:1S 002: 1S                 -19.739691238 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.493099760    -35.245306232     -4.186707440      0.000000000
-
-:1S 003: 1S                 -19.734670271 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.700570714     -0.958959408     13.666968747      0.000000000
-
-:1S 004: 1S                 -19.721547564 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.159240874      0.000000000      0.000000000     -5.159240874
-
-:1S 005: 1S                 -19.719934194 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.626346765      0.000000000      0.000000000    -13.626346765
-
-:1S 006: 1S                 -19.705255992 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.345975883      0.000000000      0.000000000      1.345975883
-
-:1S 007: 1S                 -19.720633967 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.287978368      0.000000000      0.000000000      6.287978368
-
-:1S 008: 1S                 -19.714726889 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.561381876      0.000000000      0.000000000     -6.561381876
-
-:1S 009: 1S                 -19.718074602 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.344855135      0.000000000      0.000000000     -0.344855135
-
-:1S 010: 1S                 -19.718108087 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.475341713      0.000000000      0.000000000     -4.475341713
-
-:1S 011: 1S                 -19.711757561 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280837285     -3.254761596     -4.158577807      0.000000000
-
-:1S 012: 1S                 -19.710596833 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700880354 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778007        0.000000      122.811057      127.589065
-:RTO002:   2        4.611221        0.000000      122.765175      127.376396
-:RTO003:   3        4.610191        0.000000      122.763686      127.373877
-:RTO004:   4        4.607478        0.000000      122.759039      127.366517
-:RTO005:   5        4.605653        0.000000      122.758788      127.364440
-:RTO006:   6        4.606463        0.000000      122.752307      127.358771
-:RTO007:   7        4.610185        0.000000      122.755724      127.365909
-:RTO008:   8        4.610608        0.000000      122.758561      127.369169
-:RTO009:   9        4.604278        0.000000      122.757788      127.362066
-:RTO010:  10        4.607985        0.000000      122.757656      127.365640
-:RTO011:  11        4.610080        0.000000      122.758168      127.368249
-:RTO012:  12        4.601888        0.000000      122.756911      127.358799
-:RTO013:  13        4.590483        0.000000      122.756820      127.347303
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143873
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8276986
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698394
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703585
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807843
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807161
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920077
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871051
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817919
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827626
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834260
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824219
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846503
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859933
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4338004
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217105
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692971
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704408
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808081
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813035
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928168
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872362
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819365
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834317
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835591
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853792
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869884
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072066
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006434
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001622
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000466
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007069
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009714
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001532
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001669
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008002
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001543
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001583
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008707
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011889
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072066 for atom    1 spin 1)      0.0008669
-:BIG check (qbig,qrms,qtot)    0.240D-02   0.132D-02   0.867D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          25        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.093E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.728E-02 % 
- Step History
- 1  1.5548E-01  9.6394E-01  1.6271E-02  1.0000E+00
- 2  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 3  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 4  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 5  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 6  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 7  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 8  1.6245E-01  1.0402E+00  4.1599E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   17
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.665848E+00   0.000000E+00   6.723431E-01   6.723193E+00   9.410976E+00   0.000000E+00
-   2   4.991024E-01   0.000000E+00   6.034622E-01   8.158441E-01   1.307088E+00   0.000000E+00
-   3   2.455301E-01   0.000000E+00   6.019915E-01   3.590200E-01   6.111212E-01   0.000000E+00
-   4   1.905389E-02   0.000000E+00   4.647962E-03   4.935760E-02   6.921676E-02   0.000000E+00
-   5   7.606437E-03   0.000000E+00   5.454150E-01   3.068320E-02   2.952953E-02   0.000000E+00
-   6   1.360463E-03   0.000000E+00   4.733782E-01   1.556104E-02   7.370214E-03   0.000000E+00
-   7   1.083476E-07   0.000000E+00   4.630827E-03   6.340598E-03   3.259219E-03   0.000000E+00
-   8   5.919854E-05   0.000000E+00   5.326921E-01   1.575154E-07   3.268026E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.172D+01  0.252D+01
-:INFO :   Ratio Explained   2.196E-06
-Expected diagonalization  4.9511E-07  2.5000E-04
-:INFO :  Singular value   9.580E+00 Weight   1.000E+00 Projections  -1.154E-04  2.737E-02
-:INFO :  Singular value   1.310E+00 Weight   1.000E+00 Projections   7.644E-04  3.885E-03
-:INFO :  Singular value   6.164E-01 Weight   1.000E+00 Projections  -6.784E-04  6.282E-04
-:INFO :  Singular value   6.986E-02 Weight   1.000E+00 Projections   3.636E-02 -1.151E-02
-:INFO :  Singular value   3.062E-02 Weight   9.999E-01 Projections   5.044E-04 -1.237E-02
-:INFO :  Singular value   8.391E-03 Weight   9.991E-01 Projections  -1.301E-04  2.840E-03
-:INFO :  Singular value   2.658E-03 Weight   9.912E-01 Projections   3.619E-02 -3.968E-02
-:INFO :  Singular value   3.268E-07 Weight   1.709E-06 Projections   3.481E-04  7.209E-07
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.29  8.896E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.78  6.374E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.162D+00  0.200D+00  0.321D+02  0.162D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.75 RED 0.997 PRED 0.004 NEXT 0.005 COND 1.20E+00
-:INFOA :   Angle     MSEC  to MSR1 Full     173.21
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 5.314E-04 |PRATT|= 5.011E-02 ANGLE= 148.7 DEGREES
-:DIRQ :  |MSR1|= 5.543E-04 |PRATT|= 5.011E-02 ANGLE= 148.8 DEGREES
-:DIR  :  |MSR1|= 7.679E-04 |PRATT|= 7.086E-02 ANGLE= 148.7 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.162  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4339057
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216922
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692909
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704399
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808057
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813049
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928209
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872340
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819333
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834344
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835565
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825571
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853808
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869906
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707620
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.571          0.000          0.000        -25.571 partial forces
-:FOR002:   2.ATOM         50.713        -50.520          4.423          0.000 partial forces
-:FOR003:   3.ATOM         10.762          0.003         10.762          0.000 partial forces
-:FOR004:   4.ATOM          6.483         -5.359         -3.648          0.000 partial forces
-:FOR005:   5.ATOM          4.010          0.000          0.000          4.010 partial forces
-:FOR006:   6.ATOM         34.485          0.000          0.000         34.485 partial forces
-:FOR007:   7.ATOM          2.681          0.000          0.000         -2.681 partial forces
-:FOR008:   8.ATOM          9.023          0.000          0.000         -9.023 partial forces
-:FOR009:   9.ATOM          4.809          0.000          0.000          4.809 partial forces
-:FOR010:  10.ATOM          0.702          0.000          0.000          0.702 partial forces
-:FOR011:  11.ATOM          1.824          0.000          0.000          1.824 partial forces
-:FOR012:  12.ATOM          3.333          1.856          2.769          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.786         22.145          0.000 partial forces
-:FCA002:   2.ATOM                       -50.520          4.423          0.000 partial forces
-:FCA003:   3.ATOM                         0.003         10.762          0.000 partial forces
-:FCA004:   4.ATOM                        -5.359         -3.648          0.000 partial forces
-:FCA005:   5.ATOM                         2.005          3.473          0.000 partial forces
-:FCA006:   6.ATOM                        17.243         29.865          0.000 partial forces
-:FCA007:   7.ATOM                        -2.681          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.511         -7.814          0.000 partial forces
-:FCA009:   9.ATOM                         4.809          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.351          0.608          0.000 partial forces
-:FCA011:  11.ATOM                         1.824          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.856          2.769          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.763587572    14.763587572     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.335102340   -24.744839210     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.003696720    10.764245654     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.188196581    -6.742351471     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.315021625     4.630043250     0.000000000 partial forces
-:FGL006:   6.ATOM                19.910075071    39.820150143     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.095232729    -1.547616365     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.209259459   -10.418518917     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.553517599     2.776758799     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.405161872     0.810323744     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.106548126     1.053274063     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.142787836     3.840530889     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE027: 27. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11498E+01
-:EFG001:                        EFG         =     4.76181   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12385     0.19396
-                               V22  TOT/SRF=     1.25602    -1.00299
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12488    0.00000    0.00000       -1.12488    0.00000    0.00000
-              0.00000   -3.63692    0.00000        0.00000   -3.63692    0.00000
-              0.00000    0.00000    4.76181        0.00000    0.00000    4.76181
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52754
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22256   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92479    -1.05271
-                               V22  TOT/SRF=     0.36897    -0.09774
-                               V22M TOT/SRF=    -0.54451    -0.04469
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74231   -0.54451    0.00000       -0.45354    0.00000    0.00000
-             -0.54451   -1.48025    0.00000        0.00000   -1.76902    0.00000
-              0.00000    0.00000    2.22256        0.00000    0.00000    2.22256
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5303  0.0000
-                                     -0.5303  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59188
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31075   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00117    -1.00576
-                               V22  TOT/SRF=     0.54367    -0.00445
-                               V22M TOT/SRF=    -0.09181     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61170   -0.09181    0.00000       -0.60400    0.00000    0.00000
-             -0.09181   -1.69905    0.00000        0.00000   -1.70674    0.00000
-              0.00000    0.00000    2.31075        0.00000    0.00000    2.31075
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0838  0.0000
-                                     -0.0838  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47722
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70000   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33827    -0.99702
-                               V22  TOT/SRF=     0.03094    -0.01046
-                               V22M TOT/SRF=    -0.18126    -0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31906   -0.18126    0.00000       -1.16612    0.00000    0.00000
-             -0.18126   -1.38093    0.00000        0.00000   -1.53388    0.00000
-              0.00000    0.00000    2.70000        0.00000    0.00000    2.70000
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8438  0.0000
-                                     -0.8438  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13621
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63487   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21715     0.50201
-                               V22  TOT/SRF=     1.93215    -0.86206
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63487    0.00000    0.00000        2.63487    0.00000    0.00000
-              0.00000   -1.22943    0.00000        0.00000   -1.22943    0.00000
-              0.00000    0.00000   -1.40544        0.00000    0.00000   -1.40544
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06680
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90480   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16089     0.53935
-                               V22  TOT/SRF=     1.23457    -0.95287
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90480    0.00000    0.00000        1.90480    0.00000    0.00000
-              0.00000   -0.56433    0.00000        0.00000   -0.56433    0.00000
-              0.00000    0.00000   -1.34048        0.00000    0.00000   -1.34048
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40747
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77932   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21833     0.48676
-                               V22  TOT/SRF=     2.07591    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77932    0.00000    0.00000        2.77932    0.00000    0.00000
-              0.00000   -1.37251    0.00000        0.00000   -1.37251    0.00000
-              0.00000    0.00000   -1.40680        0.00000    0.00000   -1.40680
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01234
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91614   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30515     0.50418
-                               V22  TOT/SRF=     2.16261    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91614    0.00000    0.00000        2.91614    0.00000    0.00000
-              0.00000   -1.40908    0.00000        0.00000   -1.40908    0.00000
-              0.00000    0.00000   -1.50706        0.00000    0.00000   -1.50706
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03360
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66355   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09773     0.50147
-                               V22  TOT/SRF=     2.02978    -0.86350
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66355    0.00000    0.00000        2.66355    0.00000    0.00000
-              0.00000   -1.39601    0.00000        0.00000   -1.39601    0.00000
-              0.00000    0.00000   -1.26754        0.00000    0.00000   -1.26754
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04823
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81685   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22276     0.49599
-                               V22  TOT/SRF=     2.11090    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81685    0.00000    0.00000        2.81685    0.00000    0.00000
-              0.00000   -1.40494    0.00000        0.00000   -1.40494    0.00000
-              0.00000    0.00000   -1.41192        0.00000    0.00000   -1.41192
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90264   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29117     0.48536
-                               V22  TOT/SRF=     2.15719    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90264    0.00000    0.00000        2.90264    0.00000    0.00000
-              0.00000   -1.41173    0.00000        0.00000   -1.41173    0.00000
-              0.00000    0.00000   -1.49091        0.00000    0.00000   -1.49091
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02728
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61276   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26272    -1.00630
-                               V22  TOT/SRF=     0.02298     0.01016
-                               V22M TOT/SRF=    -0.04275     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28340   -0.04275    0.00000       -1.25784    0.00000    0.00000
-             -0.04275   -1.32937    0.00000        0.00000   -1.35492    0.00000
-              0.00000    0.00000    2.61276        0.00000    0.00000    2.61276
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03715
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38518   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06563    -1.02358
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19259    0.00000    0.00000       -1.19259    0.00000    0.00000
-              0.00000   -1.19259    0.00000        0.00000   -1.19259    0.00000
-              0.00000    0.00000    2.38518        0.00000    0.00000    2.38518
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.856801428      0.000000000      0.000000000   -188.856801428
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.403345855    -52.813916182    -16.739802550      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.336550759     35.297618283     14.958919336      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.879107402     -4.402899608    -17.328501277      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.183922521      0.000000000      0.000000000      9.183922521
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.129260153      0.000000000      0.000000000     48.129260153
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.019906153      0.000000000      0.000000000     -4.019906153
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.290645463      0.000000000      0.000000000    -15.290645463
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.376948574      0.000000000      0.000000000     11.376948574
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.042747650      0.000000000      0.000000000      1.042747650
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.305936113      0.000000000      0.000000000      6.305936113
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.611256144      5.115954246      6.926813446      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707936E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707936E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903824E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903824E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907124E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907124E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866806E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866806E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893984E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893984E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146335E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146335E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892901E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892901E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884105E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912209E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889842E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889842E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887195E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887195E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955131E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955131E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977227E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977227E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20536614   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69371   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83352  -2.69371  -1.13981 v5,v5c,v5x  -0.00905   0.12968  -0.13873
-:VZERY:v0,v0c,v0x  -0.17547   0.00000  -0.17547 v5,v5c,v5x  -0.17547   0.00000  -0.17547
-:VZERX:v0,v0c,v0x  -0.27556  -0.08303  -0.19253 v5,v5c,v5x  -0.12053   0.04147  -0.16201
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642739   -1.6011502   -1.6011502   -1.5965147   -1.5965147
-:EIG00006:      -1.5954976   -1.5630642   -1.4624846   -1.4616569   -1.4616569
-:EIG00011:      -1.4551622   -1.4551622   -1.4313777   -1.3947848   -1.3947848
-:EIG00016:      -1.3932423   -1.3868200   -1.3868200   -1.3284320   -1.2344217
-:EIG00021:      -1.2327846   -1.2327846   -1.2292398   -1.2292398   -1.1866106
-:EIG00026:      -1.1573325   -1.1571117   -1.1571117   -1.1370975   -1.1370975
-:EIG00031:      -1.0990578   -1.0580196   -1.0569563   -1.0569563   -1.0364680
-:EIG00036:      -1.0364680   -0.9591810   -0.8804970   -0.8804970   -0.8804337
-:EIG00041:      -0.8739456   -0.8739456   -0.8673604   -0.8658429   -0.8631967
-:EIG00046:      -0.8631967   -0.8283229   -0.8283229   -0.7742008   -0.7624616
- 
-:EIG00051:      -0.7587084   -0.7568663   -0.7568663   -0.7294313   -0.7294313
-:EIG00056:      -0.7132417   -0.6844108   -0.6844108   -0.6806264   -0.6806264
-:EIG00061:      -0.6803969   -0.6698634   -0.6688617   -0.6688617   -0.6653719
-:EIG00066:      -0.6653719   -0.6652914   -0.6650303   -0.6626154   -0.6626154
-:EIG00071:      -0.6467585   -0.5840191   -0.5840191   -0.5427131   -0.5360980
-:EIG00076:      -0.5360980   -0.5323474   -0.5256722   -0.5245088   -0.5245088
-:EIG00081:      -0.5217676   -0.5217676   -0.5118616   -0.4979007   -0.4566913
-:EIG00086:      -0.4566913   -0.4563073   -0.4548923   -0.4548923   -0.4335482
-:EIG00091:      -0.4335482   -0.3957383   -0.3075696   -0.3075696   -0.3072641
-:EIG00096:      -0.3058183   -0.3058183   -0.2210720   -0.1934454   -0.1934454
- 
-:EIG00101:      -0.1000929   -0.0985782   -0.0985782   -0.0907882   -0.0907882
-:EIG00106:      -0.0374375    0.0420611    0.0420611    0.0468467    0.0489849
-:EIG00111:       0.0524957    0.0524957    0.1020002    0.1090143    0.1093473
-:EIG00116:       0.1411263    0.1411427    0.1411427    0.1441388    0.1441388
-:EIG00121:       0.1535214    0.1722701    0.1792908    0.1792908    0.1855514
-:EIG00126:       0.1855514    0.1887408    0.1977938    0.1984496    0.1984496
-:EIG00131:       0.2001867    0.2001867    0.2012419    0.2040722    0.2064513
-:EIG00136:       0.2064513    0.2067731    0.2067731    0.2087756    0.2133805
-:EIG00141:       0.2821592    0.2828128    0.2846231    0.2846231    0.2851265
-:EIG00146:       0.2851265    0.3069478    0.3078157    0.3078157    0.3099501
- 
-:EIG00151:       0.3099501    0.3130453    0.3251531    0.3307976    0.3313994
-:EIG00156:       0.3313994    0.3332612    0.3332612    0.3383365    0.3393353
-:EIG00161:       0.3393353    0.3402187    0.3431335    0.3465889    0.3465889
-:EIG00166:       0.3669617    0.3871480    0.3893754    0.3893754    0.3894309
-:EIG00171:       0.3897704    0.3897704    0.3928363    0.3995894    0.3995894
-:EIG00176:       0.4007652    0.4007652    0.4011975    0.4023411    0.4059409
-:EIG00181:       0.4059409    0.4064853    0.4100388    0.4100388    0.4247957
-:EIG00186:       0.4263439    0.4263439    0.4281497    0.4281497    0.4285819
-:EIG00191:       0.4338537    0.4338537    0.4344468    0.4344468    0.4348235
-:EIG00196:       0.4389587    0.4419849    0.4501089    0.4501089    0.4618742
- 
-:EIG00201:       0.4618742    0.4654726    0.4654726    0.4656355    0.4732109
-:EIG00206:       0.4732109    0.4739709    0.4739709    0.4743434    0.4745303
-:EIG00211:       0.4813857    0.4826052    0.4826052    0.4850654    0.4850654
-:EIG00216:       0.4875686    0.4876543    0.4876543    0.4880712    0.4880712
-:EIG00221:       0.4883681    0.4885976    0.4959296    0.4973725    0.4973725
-:EIG00226:       0.4988827    0.4988827    0.4991896    0.5005893    0.5005893
-:EIG00231:       0.5018220    0.5023293    0.5023293    0.5062846    0.5572403
-:EIG00236:       0.5692593    0.5714440    0.5714440    0.5716062    0.5722030
-:EIG00241:       0.5722030    0.5939263    0.5969509    0.5972946    0.5972946
-:EIG00246:       0.5987584    0.5987584    0.5997478    0.6014238    0.6014238
- 
-:EIG00251:       0.6051878    0.6051878    0.6056412    0.6067311    0.6070725
-:EIG00256:       0.6185215    0.6185215    0.6191246    0.6193538    0.6193538
-:EIG00261:       0.6193701    0.6242154    0.6264749    0.6264749    0.6307697
-:EIG00266:       0.6311987    0.6311987    0.6325349    0.6358363    0.6358363
-:EIG00271:       0.6463231    0.6473618    0.6473618    0.6508601    0.6508601
-:EIG00276:       0.6511934    0.6522695    0.6522695    0.6664287    0.6747412
-:EIG00281:       0.6747412    0.6751944    0.6751944    0.6758459    0.6758469
-:EIG00286:       0.6818679    0.6870598    0.6870598    0.6882114    0.6882114
-:EIG00291:       0.6890409    0.6895715    0.6895715    0.6921078    0.6935071
-:EIG00296:       0.6935071    0.6957029    0.7000709    0.7002120    0.7007621
- 
-:EIG00301:       0.7012374    0.7012374    0.7022334    0.7022334    0.7060748
-:EIG00306:       0.7123864    0.7132765    0.7132765    0.7143845    0.7143845
-:EIG00311:       0.7144536    0.7173468    0.7173468    0.7176783    0.7181149
-:EIG00316:       0.7181149    0.7185610    0.7185610    0.7247083    0.7669987
-:EIG00321:       0.7677951    0.7677951    0.7686263    0.7691122    0.7691122
-:EIG00326:       0.7748080    0.7751587    0.7768826    0.7768826    0.7781497
-:EIG00331:       0.7781497    0.7784989    0.7849505    0.7869757    0.7876951
-:EIG00336:       0.7876951    0.7878116    0.7878116    0.7885991    0.7885991
-:EIG00341:       0.7888400    0.7894150    0.7894783    0.7894783    0.7998918
-:EIG00346:       0.8077270    0.8081459    0.8081459    0.8086819    0.8086819
- 
-:EIG00351:       0.8097300    0.8097300    0.8099777    0.8102623    0.8115437
-:EIG00356:       0.8115437    0.8146410    0.8146410    0.8366558    0.8550370
-:EIG00361:       0.8588160    0.8588160    0.8626469    0.8626469    0.8631841
-:EIG00366:       0.8633716    0.8634553    0.8634553    0.8650392    0.8650392
-:EIG00371:       0.8691082    0.8691082    0.8694024    0.8719412    0.8758159
-:EIG00376:       0.8758159    0.8768483    0.8768483    0.8778697    0.8779281
-:EIG00381:       0.8782281    0.8800847    0.8805667    0.8805667    0.8822380
-:EIG00386:       0.8825507    0.8825507    0.9019950    0.9019950    0.9027326
-:EIG00391:       0.9027326    0.9030656    0.9030656    0.9036681    0.9038895
-:EIG00396:       0.9045884    0.9052588    0.9052588    0.9074525    0.9077807
- 
-:EIG00401:       0.9088225    0.9088225    0.9109605    0.9109605    0.9115307
-:EIG00406:       0.9208741    0.9208741    0.9224212    0.9276691    0.9276691
-:EIG00411:       0.9285089    0.9291020    0.9291020    0.9513342    0.9575241
-:EIG00416:       0.9575241    0.9583302    0.9583795    0.9587341    0.9587341
-:EIG00421:       0.9603987    0.9603987    0.9631441    0.9699245    0.9699245
-:EIG00426:       0.9801400    0.9803591    0.9803591    0.9809676    0.9832752
-:EIG00431:       0.9832752    0.9936301    0.9954039    0.9962991    0.9962991
-:EIG00436:       0.9963898    0.9974844    0.9974844    0.9979942    0.9994904
-:EIG00441:       0.9994904    1.0017570    1.0017570    1.0039391    1.0114065
-:EIG00446:       1.0114065    1.0115393    1.0134145    1.0134145    1.0163248
- 
-:EIG00451:       1.0221142    1.0221142    1.0239937    1.0270711    1.0326864
-:EIG00456:       1.0326864    1.0332962    1.0332962    1.0352633    1.0352633
-:EIG00461:       1.0357057    1.0371857    1.0373606    1.0411884    1.0411884
-:EIG00466:       1.0465559    1.0465559    1.0497440    1.0579533    1.0610022
-:EIG00471:       1.0611602    1.0611602    1.0623470    1.0623470    1.0643251
-:EIG00476:       1.0643297    1.0643297    1.0713335    1.0713335    1.0804225
-:EIG00481:       1.0975570    1.1298075    1.1298521    1.1298521    1.1340034
-:EIG00486:       1.1340034    1.1493728    1.1526919    1.1526919    1.1557704
-:EIG00491:       1.1563460    1.1563460    1.1573079    1.1585497    1.1585497
-:EIG00496:       1.1594315    1.1594315    1.1664313    1.1755763    1.1821999
- 
-:EIG00501:       1.1840769    1.1840769    1.1846795    1.1849317    1.1849317
-:EIG00506:       1.1887703    1.1937040    1.1996987    1.1996987    1.2015962
-:EIG00511:       1.2040636    1.2040636    1.2081418    1.2081418    1.2093101
-:EIG00516:       1.2093101    1.2094619    1.2119335    1.2124255    1.2132737
-:EIG00521:       1.2132737    1.2146663    1.2146968    1.2146968    1.2151003
-:EIG00526:       1.2151003    1.2165335    1.2165335    1.2185802    1.2231629
-:EIG00531:       1.2231629    1.2237141    1.2238995    1.2272620    1.2273663
-:EIG00536:       1.2273663    1.2286333    1.2286333    1.2311361    1.2378497
-:EIG00541:       1.2378497    1.2392077    1.2403640    1.2404001    1.2404001
-:EIG00546:       1.2405177    1.2410799    1.2410799    1.2412545    1.2412545
- 
-:EIG00551:       1.2416699    1.2432205    1.2434309    1.2434309    1.2508954
-:EIG00556:       1.2508954    1.2545925    1.2590554    1.2714079    1.2714079
-:EIG00561:       1.2729975    1.2739961    1.2739961    1.2776092    1.2779618
-:EIG00566:       1.2779618    1.2799284    1.2808343    1.2808343    1.2821417
-:EIG00571:       1.2951588    1.2958130    1.2978385    1.2978385    1.2999066
-:EIG00576:       1.2999066    1.3016511    1.3016511    1.3039358    1.3155104
-:EIG00581:       1.3159893    1.3159893    1.3170965    1.3197247    1.3197247
-:EIG00586:       1.3226360    1.3226360    1.3242910    1.3242910    1.3250021
-:EIG00591:       1.3262897    1.3271001    1.3271001    1.3311931    1.3341374
-:EIG00596:       1.3361963    1.3361963    1.3480220    1.3481933    1.3482126
- 
-:EIG00601:       1.3482126    1.3488671    1.3488671    1.3497138    1.3497138
-:EIG00606:       1.3501724    1.3501724    1.3509322    1.3509322    1.3513608
-:EIG00611:       1.3584581    1.3584581    1.3590009    1.3607545    1.3622813
-:EIG00616:       1.3622813    1.3632149    1.3645556    1.3708412    1.3708412
-:EIG00621:       1.3711229    1.3720476    1.3720476    1.3732933    1.3732933
-:EIG00626:       1.3742173    1.3759874    1.3759874    1.3764019    1.3768294
-:EIG00631:       1.3783869    1.3783869    1.3793488    1.3818717    1.3819825
-:EIG00636:       1.3819825    1.3840878    1.3840878    1.3847000    1.3847474
-:EIG00641:       1.3847474    1.3848349    1.3848349    1.3850499    1.3906097
-:EIG00646:       1.3963807    1.3963807    1.3969847    1.4167118    1.4171503
- 
-:EIG00651:       1.4171503    1.4173811    1.4200865    1.4264720    1.4264720
-:EIG00656:       1.4273911    1.4273911    1.4320698    1.4320698    1.4327386
-:EIG00661:       1.4346527    1.4346527    1.4352823    1.4352823    1.4357075
-:EIG00666:       1.4369799    1.4374586    1.4422417    1.4445040    1.4445040
-:EIG00671:       1.4475330    1.4509972    1.4509972    1.4516596    1.4516596
-:EIG00676:       1.4528582    1.4530998    1.4530998    1.4618743    1.4618743
-:EIG00681:       1.4629792    1.4651298    1.4697241    1.4697241    1.4719706
-:EIG00686:       1.4735935    1.4735935    1.4739476    1.4739476    1.4742579
-:EIG00691:       1.4754418    1.4800935    1.4800935    1.4807490    1.4901700
-:EIG00696:       1.4905178    1.4905178    1.4925688    1.4925688    1.4963394
- 
-:EIG00701:       1.4963394    1.4964444    1.4986606    1.5022272    1.5022272
-:EIG00706:       1.5041968    1.5041968    1.5045373    1.5051136    1.5056937
-:EIG00711:       1.5056937    1.5067541    1.5067541    1.5067688    1.5071878
-:EIG00716:       1.5071878    1.5073134    1.5246034    1.5246034    1.5257619
-:EIG00721:       1.5263143    1.5263143    1.5263432    1.5277398    1.5277398
-:EIG00726:       1.5303121    1.5416235    1.5416235    1.5426994    1.5473826
-:EIG00731:       1.5551315    1.5551315    1.5553797    1.5568631    1.5568631
-:EIG00736:       1.5582104    1.5592856    1.5692798    1.5692798    1.5725506
-:EIG00741:       1.5725506    1.5748606    1.5748606    1.5762098    1.5769544
-:EIG00746:       1.5769544    1.5771464    1.5776102    1.5776102    1.5776200
- 
-:EIG00751:       1.5819939    1.5830935    1.5846179    1.5846192    1.5846192
-:EIG00756:       1.5861011    1.5861011    1.5887115    1.5967300    1.6006989
-:EIG00761:       1.6006989    1.6037716    1.6037716    1.6040711    1.6051653
-:EIG00766:       1.6051653    1.6051724    1.6066286    1.6091804    1.6091804
-:EIG00771:       1.6098308    1.6098308    1.6107719    1.6167702    1.6183579
-:EIG00776:       1.6183579    1.6292399    1.6348762    1.6348762    1.6394377
-:EIG00781:       1.6394377    1.6400359    1.6402820    1.6424179    1.6424179
-:EIG00786:       1.6482461    1.6482461    1.6483579    1.6490817    1.6505448
-:EIG00791:       1.6505448    1.6512743    1.6515973    1.6515973    1.6528533
-:EIG00796:       1.6533759    1.6533759    1.6538695    1.6538695    1.6552546
- 
-:EIG00801:       1.6592199    1.6600463    1.6600463    1.6615187    1.6615187
-:EIG00806:       1.6624051    1.6626397    1.6626397    1.6630451    1.6640488
-:EIG00811:       1.6640488    1.6648035    1.6648323    1.6648323    1.6679676
-:EIG00816:       1.6718860    1.6767611    1.6767611    1.6790865    1.6924053
-:EIG00821:       1.6969239    1.6976985    1.6976985    1.6980195    1.6980195
-:EIG00826:       1.6992312    1.6992312    1.7017415    1.7017415    1.7032988
-:EIG00831:       1.7048094    1.7240946    1.7255767    1.7255767    1.7259442
-:EIG00836:       1.7259442    1.7297698    1.7388485    1.7555063    1.7555063
-:EIG00841:       1.7555982    1.7562977    1.7562977    1.7578311    1.7578311
-:EIG00846:       1.7582041    1.7596254    1.7596254    1.7605951    1.7605951
- 
-:EIG00851:       1.7610866    1.7636718    1.7686526    1.7686526    1.7707029
-:EIG00856:       1.7716528    1.7716528    1.7745550    1.7760538    1.7760538
-:EIG00861:       1.7810315    1.7862686    1.7867383    1.7870529    1.7870529
-:EIG00866:       1.7870707    1.7870707    1.7880830    1.7888191    1.7888191
-:EIG00871:       1.7889512    1.7889512    1.7892138    1.7904247    1.7904247
-:EIG00876:       1.7943077    1.7943077    1.7952735    1.7952735    1.7967048
-:EIG00881:       1.7973227    1.8007244    1.8015770    1.8015770    1.8075537
-:EIG00886:       1.8121311    1.8288522    1.8289715    1.8289715    1.8296923
-:EIG00891:       1.8296923    1.8331895    1.8372119    1.8372119    1.8378294
-:EIG00896:       1.8392761    1.8392761    1.8448300    1.8448300    1.8454958
- 
-:EIG00901:       1.8490774    1.8527329    1.8527329    1.8585720    1.8623707
-:EIG00906:       1.8623707    1.8682239    1.8682239    1.8709763    1.8716253
-:EIG00911:       1.8716545    1.8716545    1.8727957    1.8727957    1.8815056
-:EIG00916:       1.8866667    1.8866667    1.8893859    1.8895270    1.8895270
-:EIG00921:       1.8938142    1.8960970    1.8960970    1.9015991    1.9015991
-:EIG00926:       1.9029894    1.9037901    1.9038403    1.9038403    1.9040608
-:EIG00931:       1.9040608    1.9055008    1.9066022    1.9109817    1.9112051
-:EIG00936:       1.9112051    1.9215827    1.9215827    1.9242093    1.9250329
-:EIG00941:       1.9251144    1.9251144    1.9256065    1.9256065    1.9280109
-:EIG00946:       1.9280109    1.9286313    1.9312961    1.9395521    1.9395521
- 
-:EIG00951:       1.9396158    1.9409512    1.9409512    1.9446295    1.9446295
-:EIG00956:       1.9460148    1.9472397    1.9472397    1.9474100    1.9489937
-:EIG00961:       1.9528297    1.9528297    1.9536760    1.9538936    1.9538936
-:EIG00966:       1.9561494    1.9562129    1.9562129    1.9574402    1.9576546
-:EIG00971:       1.9577692    1.9577692    1.9609069    1.9624944    1.9636368
-:EIG00976:       1.9636368    1.9654943    1.9658416    1.9658416    1.9678164
-:EIG00981:       1.9682652    1.9682652    1.9696837    1.9701084    1.9701084
-:EIG00986:       1.9706148    1.9713027    1.9713027    1.9741863    1.9741863
-:EIG00991:       1.9746957    1.9746957    1.9765947    1.9765947    1.9766285
-:EIG00996:       1.9815278    1.9819214    1.9888859    1.9888859    1.9921025
- 
-:EIG01001:       1.9962608    1.9962608    1.9978948    1.9978948    2.0089892
-:EIG01006:       2.0089892    2.0091800    2.0093366    2.0183932    2.0218471
-:EIG01011:       2.0218471    2.0224383    2.0224545    2.0231369    2.0231369
-:EIG01016:       2.0237360    2.0247026    2.0247026    2.0264244    2.0264244
-:EIG01021:       2.0350816    2.0452303    2.0452303    2.0466213    2.0476061
-:EIG01026:       2.0477042    2.0477042    2.0481241    2.0486417    2.0487014
-:EIG01031:       2.0487014    2.0507640    2.0507640    2.0516072    2.0530151
-:EIG01036:       2.0530151    2.0546031    2.0546031    2.0587392    2.0587392
-:EIG01041:       2.0588876    2.0612707    2.0613428    2.0613428    2.0625766
-:EIG01046:       2.0625766    2.0644648    2.0649944    2.0650316    2.0650316
- 
-:EIG01051:       2.0715198    2.0724772    2.0724772    2.0739404    2.0742511
-:EIG01056:       2.0742511    2.0922110    2.0935671    2.0935671    2.0970632
-:EIG01061:       2.0993991    2.0993991    2.1067642    2.1085404    2.1085404
-:EIG01066:       2.1093539    2.1102390    2.1102390    2.1104151    2.1111414
-:EIG01071:       2.1117140    2.1117140    2.1158541    2.1158541    2.1166296
-:EIG01076:       2.1171185    2.1171185    2.1174930    2.1174930    2.1181395
-:EIG01081:       2.1214988    2.1218894    2.1218894    2.1229272    2.1229272
-:EIG01086:       2.1233178    2.1277049    2.1400482    2.1400482    2.1504429
-:EIG01091:       2.1504429    2.1510215    2.1519520    2.1519520    2.1536050
-:EIG01096:       2.1538271    2.1539320    2.1568238    2.1568238    2.1589815
- 
-:EIG01101:       2.1589815    2.1597719    2.1621413    2.1621413    2.1627655
-:EIG01106:       2.1627655    2.1627785    2.1632606    2.1632606    2.1634607
-:EIG01111:       2.1636964    2.1650632    2.1650632    2.1656061    2.1656061
-:EIG01116:       2.1700939    2.1701850    2.1703832    2.1703832    2.1705075
-:EIG01121:       2.1722818    2.1722818    2.1757807    2.1763532    2.1763532
-:EIG01126:       2.1820954    2.1841542    2.1841542    2.1847683    2.1856578
-:EIG01131:       2.1859233    2.1863939    2.1863939    2.1864309    2.1864309
-:EIG01136:       2.1871894    2.1871894    2.1877962    2.1877962    2.1904024
-:EIG01141:       2.1910418    2.1930340    2.1930340    2.1981011    2.2000255
-:EIG01146:       2.2003739    2.2003739    2.2018195    2.2018195    2.2023528
- 
-:EIG01151:       2.2068064    2.2079152    2.2079152    2.2086171    2.2088698
-:EIG01156:       2.2088698    2.2090376    2.2090376    2.2099818    2.2099818
-:EIG01161:       2.2101173    2.2111761    2.2118205    2.2118205    2.2120894
-:EIG01166:       2.2127115    2.2137762    2.2137762    2.2149862    2.2167919
-:EIG01171:       2.2168047    2.2168047    2.2183320    2.2183320    2.2200864
-:EIG01176:       2.2203537    2.2203537    2.2207240    2.2207240    2.2211100
-:EIG01181:       2.2216375    2.2216375    2.2223301    2.2223301    2.2232010
-:EIG01186:       2.2246959    2.2252924    2.2252924    2.2286884    2.2307137
-:EIG01191:       2.2431319    2.2433091    2.2433091    2.2434077    2.2434077
-:EIG01196:       2.2446944    2.2448168    2.2448168    2.2489817    2.2489817
- 
-:EIG01201:       2.2497530    2.2527568    2.2527568    2.2544250    2.2558156
-:EIG01206:       2.2558156    2.2566508    2.2577083    2.2603610    2.2603610
-:EIG01211:       2.2717805    2.2717805    2.2722665    2.2739710    2.2739710
-:EIG01216:       2.2749624    2.2930649    2.3049922    2.3049922    2.3065797
-:EIG01221:       2.3104199    2.3104199    2.3369824    2.3410638    2.3410638
-:EIG01226:       2.3436394    2.3436394    2.3443087    2.3465342    2.3485407
-:EIG01231:       2.3489698    2.3489698    2.3509357    2.3511615    2.3511615
-:EIG01236:       2.3547228    2.3560498    2.3560498    2.3566051    2.3566051
-:EIG01241:       2.3609823    2.3789275    2.3789275    2.3792966    2.3810292
-:EIG01246:       2.3810292    2.3867429    2.3946369    2.3948014    2.3948014
- 
-:EIG01251:       2.3955648    2.3955648    2.3970211    2.3970211    2.3980926
-:EIG01256:       2.3985419    2.3986145    2.3992487    2.3992487    2.3997162
-:EIG01261:       2.3997885    2.3997885    2.4021570    2.4021570    2.4046043
-:EIG01266:       2.4046043    2.4099368    2.4099368    2.4100690    2.4127840
-:EIG01271:       2.4129924    2.4129924    2.4133072    2.4135239    2.4135239
-:EIG01276:       2.4143397    2.4161157    2.4161157    2.4163958    2.4177688
-:EIG01281:       2.4179852    2.4179852    2.4186433    2.4186433    2.4198818
-:EIG01286:       2.4198818    2.4203793    2.4208401    2.4208401    2.4216070
-:EIG01291:       2.4216070    2.4232451    2.4243924    2.4278377    2.4278377
-:EIG01296:       2.4316725    2.4360459    2.4399706    2.4403709    2.4403709
- 
-:EIG01301:       2.4409709    2.4423018    2.4423018    2.4424801    2.4424801
-:EIG01306:       2.4432089    2.4432089    2.4450697    2.4510310    2.4510310
-:EIG01311:       2.4521155    2.4522795    2.4522795    2.4542459    2.4558341
-:EIG01316:       2.4558341    2.4607090    2.4620497    2.4620566    2.4620566
-:EIG01321:       2.4672384    2.4679339    2.4679339    2.4690054    2.4690054
-:EIG01326:       2.4696905    2.4713343    2.4713343    2.4726402    2.4729685
-:EIG01331:       2.4729685    2.4752099    2.4752099    2.4781213    2.4804820
-:EIG01336:       2.4830425    2.4830425    2.4839052    2.4889557    2.4906457
-:EIG01341:       2.4906457    2.4912357    2.4912357    2.4971705
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454892   -0.398944  2.00000000
-:BAN00090:  90   -0.437560   -0.396888  2.00000000
-:BAN00091:  91   -0.433548   -0.390951  2.00000000
-:BAN00092:  92   -0.395738   -0.369700  2.00000000
-:BAN00093:  93   -0.383146   -0.307570  2.00000000
-:BAN00094:  94   -0.382637   -0.307570  2.00000000
-:BAN00095:  95   -0.375958   -0.307264  2.00000000
-:BAN00096:  96   -0.340193   -0.299908  2.00000000
-:BAN00097:  97   -0.305818   -0.268449  2.00000000
-:BAN00098:  98   -0.221752   -0.204693  1.89902806
-:BAN00099:  99   -0.205206   -0.193445  0.10097194
-:BAN00100: 100   -0.197622   -0.193445  0.00000000
-:BAN00101: 101   -0.156410   -0.100093  0.00000000
-:BAN00102: 102   -0.099441   -0.071653  0.00000000
-:BAN00103: 103   -0.098578   -0.058629  0.00000000
-:BAN00104: 104   -0.090788   -0.043050  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051626480
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828019
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1461 -0.6431    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45344    -5.10236     4.64892       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970091
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53584    -0.50758    -2.55074     4.08656       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970599
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48433    -0.12203    -2.64793     4.13226       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981028
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21181    -0.19187    -2.30301     4.51481       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980953
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46473    -2.13428    -2.33045       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992239
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83880    -1.52009    -2.31870       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987347
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61783    -2.31746    -2.30038       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982036
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72888    -2.29378    -2.43511       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983001
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49735    -2.31458    -2.18277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62958    -2.30997    -2.31963       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71159    -2.32204    -2.38956       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984886
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21609    -0.05207    -2.23978     4.45588       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986226
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.245058      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.881481181
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.237378332      0.000000000      0.000000000    163.237378332
-
-:1S 001: 1S                 -19.801534426 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.253342345      2.265704568     21.132229974      0.000000000
-
-:1S 002: 1S                 -19.739721808 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.525309207    -35.277532520     -4.188471504      0.000000000
-
-:1S 003: 1S                 -19.734677915 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.710384751     -0.961006294     13.676663224      0.000000000
-
-:1S 004: 1S                 -19.721549118 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.166565315      0.000000000      0.000000000     -5.166565315
-
-:1S 005: 1S                 -19.719927955 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.640575205      0.000000000      0.000000000    -13.640575205
-
-:1S 006: 1S                 -19.705255885 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.340326212      0.000000000      0.000000000      1.340326212
-
-:1S 007: 1S                 -19.720638401 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.277286448      0.000000000      0.000000000      6.277286448
-
-:1S 008: 1S                 -19.714727592 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.566371024      0.000000000      0.000000000     -6.566371024
-
-:1S 009: 1S                 -19.718065458 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.343678030      0.000000000      0.000000000     -0.343678030
-
-:1S 010: 1S                 -19.718106474 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.478684947      0.000000000      0.000000000     -4.478684947
-
-:1S 011: 1S                 -19.711752295 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.283539617     -3.257461817     -4.159895840      0.000000000
-
-:1S 012: 1S                 -19.710588429 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700866954 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778143        0.000000      122.811075      127.589217
-:RTO002:   2        4.611236        0.000000      122.765182      127.376418
-:RTO003:   3        4.610189        0.000000      122.763690      127.373879
-:RTO004:   4        4.607480        0.000000      122.759043      127.366523
-:RTO005:   5        4.605643        0.000000      122.758790      127.364432
-:RTO006:   6        4.606436        0.000000      122.752309      127.358745
-:RTO007:   7        4.610187        0.000000      122.755728      127.365915
-:RTO008:   8        4.610608        0.000000      122.758566      127.369175
-:RTO009:   9        4.604264        0.000000      122.757789      127.362053
-:RTO010:  10        4.607988        0.000000      122.757660      127.365649
-:RTO011:  11        4.610082        0.000000      122.758172      127.368255
-:RTO012:  12        4.601878        0.000000      122.756913      127.358791
-:RTO013:  13        4.590472        0.000000      122.756822      127.347293
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143557
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277786
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698451
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703543
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807832
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807065
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9919937
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871020
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817896
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827520
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834232
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824205
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846395
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859790
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4339057
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216922
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692909
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704399
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808057
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813049
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928209
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872340
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819333
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834344
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835565
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825571
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853808
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869906
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0073256
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006582
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001663
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000471
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007197
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009927
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001539
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001657
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008158
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001542
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001574
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008853
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012083
-
-:DIS  :  CHARGE DISTANCE       ( 0.0073256 for atom    1 spin 1)      0.0008817
-:BIG check (qbig,qrms,qtot)    0.244D-02   0.134D-02   0.882D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          26        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70133 DISTAN  1.111E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.786E-02 % 
- Step History
- 1  1.5691E-01  9.7029E-01  1.3758E-02  1.0000E+00
- 2  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 3  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 4  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 5  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 6  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 7  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 8  1.6190E-01  9.9705E-01  4.6710E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   18
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.754308E+00   0.000000E+00   6.410300E-01   6.315593E+00   9.042256E+00   0.000000E+00
-   2   6.967805E-01   0.000000E+00   5.793163E-01   1.196138E+00   1.895068E+00   0.000000E+00
-   3   2.243101E-01   0.000000E+00   9.276185E-03   4.124568E-01   6.705229E-01   0.000000E+00
-   4   1.813068E-02   0.000000E+00   6.130452E-01   5.313793E-02   7.849164E-02   0.000000E+00
-   5   4.335428E-03   0.000000E+00   6.983839E-01   1.690041E-02   7.553700E-03   0.000000E+00
-   6   3.906292E-04   0.000000E+00   9.274764E-03   4.529171E-03   2.847453E-03   0.000000E+00
-   7   2.406512E-06   0.000000E+00   5.787677E-01   1.244381E-03   1.518308E-03   0.000000E+00
-   8  -8.469950E-09   0.000000E+00   5.691637E-01   2.525121E-07   1.976917E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.162D+01  0.229D+01
-:INFO :   Ratio Explained   3.547E-06
-Expected diagonalization  3.4755E-07  2.5000E-04
-:INFO :  Singular value   9.209E+00 Weight   1.000E+00 Projections  -4.440E-04  2.784E-02
-:INFO :  Singular value   1.895E+00 Weight   1.000E+00 Projections   6.351E-04  5.150E-03
-:INFO :  Singular value   6.697E-01 Weight   1.000E+00 Projections   3.633E-02 -1.464E-02
-:INFO :  Singular value   7.929E-02 Weight   1.000E+00 Projections  -3.634E-05 -1.879E-02
-:INFO :  Singular value   1.489E-02 Weight   9.997E-01 Projections  -7.687E-04 -1.913E-02
-:INFO :  Singular value   2.141E-03 Weight   9.865E-01 Projections   3.546E-02 -1.931E-02
-:INFO :  Singular value   9.973E-04 Weight   9.409E-01 Projections  -1.225E-03  2.178E-02
-:INFO :  Singular value   1.976E-07 Weight   6.250E-07 Projections   1.270E-03 -1.329E-07
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   178.05  2.668E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.77  4.690E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.160D+00  0.200D+00  0.457D+02  0.160D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.75 RED 1.016 PRED 0.005 NEXT 0.003 COND 1.15E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       1.56
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 5.911E-04 |PRATT|= 5.090E-02 ANGLE=  30.1 DEGREES
-:DIRQ :  |MSR1|= 6.225E-04 |PRATT|= 5.088E-02 ANGLE=  29.7 DEGREES
-:DIR  :  |MSR1|= 8.584E-04 |PRATT|= 7.197E-02 ANGLE=  29.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.160  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336802
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217193
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693006
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704425
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808105
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813052
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928185
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872388
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819393
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834325
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835617
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825608
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853802
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869892
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707938
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.619          0.000          0.000        -25.619 partial forces
-:FOR002:   2.ATOM         50.739        -50.548          4.392          0.000 partial forces
-:FOR003:   3.ATOM         10.770          0.020         10.770          0.000 partial forces
-:FOR004:   4.ATOM          6.489         -5.364         -3.652          0.000 partial forces
-:FOR005:   5.ATOM          4.017          0.000          0.000          4.017 partial forces
-:FOR006:   6.ATOM         34.489          0.000          0.000         34.489 partial forces
-:FOR007:   7.ATOM          2.680          0.000          0.000         -2.680 partial forces
-:FOR008:   8.ATOM          9.013          0.000          0.000         -9.013 partial forces
-:FOR009:   9.ATOM          4.811          0.000          0.000          4.811 partial forces
-:FOR010:  10.ATOM          0.699          0.000          0.000          0.699 partial forces
-:FOR011:  11.ATOM          1.827          0.000          0.000          1.827 partial forces
-:FOR012:  12.ATOM          3.333          1.858          2.767          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.810         22.187          0.000 partial forces
-:FCA002:   2.ATOM                       -50.548          4.392          0.000 partial forces
-:FCA003:   3.ATOM                         0.020         10.770          0.000 partial forces
-:FCA004:   4.ATOM                        -5.364         -3.652          0.000 partial forces
-:FCA005:   5.ATOM                         2.009          3.479          0.000 partial forces
-:FCA006:   6.ATOM                        17.244         29.868          0.000 partial forces
-:FCA007:   7.ATOM                        -2.680          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.507         -7.806          0.000 partial forces
-:FCA009:   9.ATOM                         4.811          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.350          0.605          0.000 partial forces
-:FCA011:  11.ATOM                         1.827          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.858          2.767          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.791380821    14.791380821     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.368047165   -24.791596158     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.023193041    10.782044353     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.193705033    -6.748690569     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.319422264     4.638844529     0.000000000 partial forces
-:FGL006:   6.ATOM                19.912051539    39.824103077     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.094112401    -1.547056200     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.203865254   -10.407730507     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.554776487     2.777388243     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.403608033     0.807216067     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.109927905     1.054963953     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.146002208     3.839918710     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE028: 28. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75804   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12058     0.19363
-                               V22  TOT/SRF=     1.25701    -1.00287
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12200    0.00000    0.00000       -1.12200    0.00000    0.00000
-              0.00000   -3.63603    0.00000        0.00000   -3.63603    0.00000
-              0.00000    0.00000    4.75804        0.00000    0.00000    4.75804
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52837
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22291   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92509    -1.05264
-                               V22  TOT/SRF=     0.36904    -0.09772
-                               V22M TOT/SRF=    -0.54415    -0.04465
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74242   -0.54415    0.00000       -0.45396    0.00000    0.00000
-             -0.54415   -1.48049    0.00000        0.00000   -1.76894    0.00000
-              0.00000    0.00000    2.22291        0.00000    0.00000    2.22291
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5301  0.0000
-                                     -0.5301  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59156
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31128   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00163    -1.00570
-                               V22  TOT/SRF=     0.54334    -0.00449
-                               V22M TOT/SRF=    -0.09182     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61230   -0.09182    0.00000       -0.60460    0.00000    0.00000
-             -0.09182   -1.69898    0.00000        0.00000   -1.70668    0.00000
-              0.00000    0.00000    2.31128        0.00000    0.00000    2.31128
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47683
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70003   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33830    -0.99700
-                               V22  TOT/SRF=     0.03096    -0.01046
-                               V22M TOT/SRF=    -0.18116    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18116    0.00000       -1.16623    0.00000    0.00000
-             -0.18116   -1.38098    0.00000        0.00000   -1.53381    0.00000
-              0.00000    0.00000    2.70003        0.00000    0.00000    2.70003
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13614
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63512   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21723     0.50200
-                               V22  TOT/SRF=     1.93236    -0.86202
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63512    0.00000    0.00000        2.63512    0.00000    0.00000
-              0.00000   -1.22959    0.00000        0.00000   -1.22959    0.00000
-              0.00000    0.00000   -1.40554        0.00000    0.00000   -1.40554
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06677
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90552   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16099     0.53933
-                               V22  TOT/SRF=     1.23522    -0.95279
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90552    0.00000    0.00000        1.90552    0.00000    0.00000
-              0.00000   -0.56493    0.00000        0.00000   -0.56493    0.00000
-              0.00000    0.00000   -1.34060        0.00000    0.00000   -1.34060
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40706
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77925   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21826     0.48676
-                               V22  TOT/SRF=     2.07589    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77925    0.00000    0.00000        2.77925    0.00000    0.00000
-              0.00000   -1.37253    0.00000        0.00000   -1.37253    0.00000
-              0.00000    0.00000   -1.40672        0.00000    0.00000   -1.40672
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01230
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91610   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30520     0.50417
-                               V22  TOT/SRF=     2.16255    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91610    0.00000    0.00000        2.91610    0.00000    0.00000
-              0.00000   -1.40899    0.00000        0.00000   -1.40899    0.00000
-              0.00000    0.00000   -1.50711        0.00000    0.00000   -1.50711
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03365
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66388   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09791     0.50144
-                               V22  TOT/SRF=     2.03000    -0.86347
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66388    0.00000    0.00000        2.66388    0.00000    0.00000
-              0.00000   -1.39613    0.00000        0.00000   -1.39613    0.00000
-              0.00000    0.00000   -1.26775        0.00000    0.00000   -1.26775
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04819
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81675   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22272     0.49599
-                               V22  TOT/SRF=     2.11082    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81675    0.00000    0.00000        2.81675    0.00000    0.00000
-              0.00000   -1.40488    0.00000        0.00000   -1.40488    0.00000
-              0.00000    0.00000   -1.41187        0.00000    0.00000   -1.41187
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90261   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29113     0.48537
-                               V22  TOT/SRF=     2.15717    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90261    0.00000    0.00000        2.90261    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49087        0.00000    0.00000   -1.49087
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61297   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26290    -1.00627
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04272     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28352   -0.04272    0.00000       -1.25799    0.00000    0.00000
-             -0.04272   -1.32945    0.00000        0.00000   -1.35499    0.00000
-              0.00000    0.00000    2.61297        0.00000    0.00000    2.61297
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03712
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38542   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06583    -1.02355
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19271    0.00000    0.00000       -1.19271    0.00000    0.00000
-              0.00000   -1.19271    0.00000        0.00000   -1.19271    0.00000
-              0.00000    0.00000    2.38542        0.00000    0.00000    2.38542
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.629342413      0.000000000      0.000000000   -188.629342413
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.352873840    -52.788234295    -16.653617095      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.281201341     35.240504485     14.951829979      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.860159600     -4.393346835    -17.311377892      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.168102386      0.000000000      0.000000000      9.168102386
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.113184054      0.000000000      0.000000000     48.113184054
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.022174935      0.000000000      0.000000000     -4.022174935
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.311733118      0.000000000      0.000000000    -15.311733118
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.368568789      0.000000000      0.000000000     11.368568789
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.047629481      0.000000000      0.000000000      1.047629481
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.296053992      0.000000000      0.000000000      6.296053992
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.610752170      5.111234201      6.929670835      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708097E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708097E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904084E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904084E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907068E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907068E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866822E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866822E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893978E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893978E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146306E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146306E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892964E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892964E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884178E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884178E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912239E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912239E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889877E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889877E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887236E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887236E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955158E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955158E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977235E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977235E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20814577   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83349  -2.69370  -1.13979 v5,v5c,v5x  -0.00916   0.12968  -0.13884
-:VZERY:v0,v0c,v0x  -0.17547   0.00000  -0.17547 v5,v5c,v5x  -0.17547   0.00000  -0.17547
-:VZERX:v0,v0c,v0x  -0.27551  -0.08304  -0.19247 v5,v5c,v5x  -0.12035   0.04148  -0.16183
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642703   -1.6011418   -1.6011418   -1.5965104   -1.5965104
-:EIG00006:      -1.5955023   -1.5630456   -1.4624782   -1.4616508   -1.4616508
-:EIG00011:      -1.4551544   -1.4551544   -1.4313761   -1.3947758   -1.3947758
-:EIG00016:      -1.3932397   -1.3868115   -1.3868115   -1.3284159   -1.2344101
-:EIG00021:      -1.2327818   -1.2327818   -1.2292293   -1.2292293   -1.1866052
-:EIG00026:      -1.1573267   -1.1571054   -1.1571054   -1.1370903   -1.1370903
-:EIG00031:      -1.0990492   -1.0580138   -1.0569488   -1.0569488   -1.0364566
-:EIG00036:      -1.0364566   -0.9591654   -0.8804891   -0.8804891   -0.8804229
-:EIG00041:      -0.8739382   -0.8739382   -0.8673599   -0.8658355   -0.8631909
-:EIG00046:      -0.8631909   -0.8283153   -0.8283153   -0.7741896   -0.7624600
- 
-:EIG00051:      -0.7586993   -0.7568564   -0.7568564   -0.7294260   -0.7294260
-:EIG00056:      -0.7132293   -0.6844057   -0.6844057   -0.6806238   -0.6806238
-:EIG00061:      -0.6804025   -0.6698460   -0.6688506   -0.6688506   -0.6653708
-:EIG00066:      -0.6653708   -0.6652900   -0.6650276   -0.6626083   -0.6626083
-:EIG00071:      -0.6467432   -0.5840127   -0.5840127   -0.5427037   -0.5360917
-:EIG00076:      -0.5360917   -0.5323433   -0.5256676   -0.5245067   -0.5245067
-:EIG00081:      -0.5217604   -0.5217604   -0.5117918   -0.4979000   -0.4566850
-:EIG00086:      -0.4566850   -0.4563081   -0.4548859   -0.4548859   -0.4335429
-:EIG00091:      -0.4335429   -0.3957275   -0.3075664   -0.3075664   -0.3072568
-:EIG00096:      -0.3058112   -0.3058112   -0.2210571   -0.1933696   -0.1933696
- 
-:EIG00101:      -0.1000866   -0.0985775   -0.0985775   -0.0907786   -0.0907786
-:EIG00106:      -0.0374312    0.0420651    0.0420651    0.0468468    0.0489850
-:EIG00111:       0.0525050    0.0525050    0.1020028    0.1090178    0.1093440
-:EIG00116:       0.1411299    0.1411396    0.1411396    0.1441376    0.1441376
-:EIG00121:       0.1535296    0.1722754    0.1792935    0.1792935    0.1855621
-:EIG00126:       0.1855621    0.1887300    0.1978444    0.1984426    0.1984426
-:EIG00131:       0.2001706    0.2001706    0.2012502    0.2041527    0.2064451
-:EIG00136:       0.2064451    0.2067282    0.2067282    0.2087723    0.2133924
-:EIG00141:       0.2822249    0.2828647    0.2845741    0.2845741    0.2850945
-:EIG00146:       0.2850945    0.3070134    0.3078232    0.3078232    0.3099320
- 
-:EIG00151:       0.3099320    0.3130575    0.3251630    0.3307939    0.3313987
-:EIG00156:       0.3313987    0.3332612    0.3332612    0.3383426    0.3393358
-:EIG00161:       0.3393358    0.3402272    0.3431255    0.3465995    0.3465995
-:EIG00166:       0.3669665    0.3871675    0.3893699    0.3893699    0.3894082
-:EIG00171:       0.3897708    0.3897708    0.3928811    0.3995697    0.3995697
-:EIG00176:       0.4007642    0.4007642    0.4012487    0.4022870    0.4059446
-:EIG00181:       0.4059446    0.4064934    0.4100395    0.4100395    0.4247985
-:EIG00186:       0.4263428    0.4263428    0.4281492    0.4281492    0.4285928
-:EIG00191:       0.4338464    0.4338464    0.4344379    0.4344379    0.4348107
-:EIG00196:       0.4389542    0.4419994    0.4501259    0.4501259    0.4618764
- 
-:EIG00201:       0.4618764    0.4654805    0.4654805    0.4656314    0.4731946
-:EIG00206:       0.4731946    0.4739506    0.4739506    0.4744362    0.4744548
-:EIG00211:       0.4814797    0.4826007    0.4826007    0.4850072    0.4850072
-:EIG00216:       0.4875910    0.4876447    0.4876447    0.4880616    0.4880616
-:EIG00221:       0.4883738    0.4886351    0.4960006    0.4973491    0.4973491
-:EIG00226:       0.4988619    0.4988619    0.4991909    0.5005923    0.5005923
-:EIG00231:       0.5018012    0.5023360    0.5023360    0.5063535    0.5572521
-:EIG00236:       0.5692937    0.5713908    0.5713908    0.5717104    0.5721647
-:EIG00241:       0.5721647    0.5939352    0.5969934    0.5972938    0.5972938
-:EIG00246:       0.5987640    0.5987640    0.5997479    0.6014240    0.6014240
- 
-:EIG00251:       0.6051890    0.6051890    0.6056476    0.6067372    0.6070787
-:EIG00256:       0.6185076    0.6185076    0.6191207    0.6193399    0.6193399
-:EIG00261:       0.6193548    0.6242161    0.6264894    0.6264894    0.6307686
-:EIG00266:       0.6312057    0.6312057    0.6325488    0.6358346    0.6358346
-:EIG00271:       0.6463990    0.6473668    0.6473668    0.6508545    0.6508545
-:EIG00276:       0.6512223    0.6522476    0.6522476    0.6664618    0.6747428
-:EIG00281:       0.6747428    0.6751789    0.6751789    0.6757620    0.6759573
-:EIG00286:       0.6818775    0.6870608    0.6870608    0.6882129    0.6882129
-:EIG00291:       0.6890417    0.6895780    0.6895780    0.6921110    0.6935085
-:EIG00296:       0.6935085    0.6957074    0.7000771    0.7002155    0.7007694
- 
-:EIG00301:       0.7012370    0.7012370    0.7022375    0.7022375    0.7060710
-:EIG00306:       0.7123746    0.7132555    0.7132555    0.7143751    0.7143751
-:EIG00311:       0.7144452    0.7173412    0.7173412    0.7176706    0.7181241
-:EIG00316:       0.7181241    0.7185453    0.7185453    0.7247033    0.7670605
-:EIG00321:       0.7677582    0.7677582    0.7686849    0.7690872    0.7690872
-:EIG00326:       0.7748076    0.7751856    0.7768788    0.7768788    0.7781576
-:EIG00331:       0.7781576    0.7784996    0.7850932    0.7869231    0.7877162
-:EIG00336:       0.7877162    0.7877395    0.7877395    0.7885921    0.7885921
-:EIG00341:       0.7888503    0.7893960    0.7894629    0.7894629    0.7999836
-:EIG00346:       0.8077087    0.8081634    0.8081634    0.8086766    0.8086766
- 
-:EIG00351:       0.8097521    0.8097521    0.8101693    0.8101697    0.8114674
-:EIG00356:       0.8114674    0.8146436    0.8146436    0.8366807    0.8550201
-:EIG00361:       0.8588223    0.8588223    0.8626537    0.8626537    0.8631778
-:EIG00366:       0.8633690    0.8634805    0.8634805    0.8650418    0.8650418
-:EIG00371:       0.8691094    0.8691094    0.8694031    0.8719398    0.8758289
-:EIG00376:       0.8758289    0.8768370    0.8768370    0.8779169    0.8779234
-:EIG00381:       0.8782465    0.8800857    0.8805557    0.8805557    0.8823084
-:EIG00386:       0.8825518    0.8825518    0.9019812    0.9019812    0.9027145
-:EIG00391:       0.9027145    0.9030685    0.9030685    0.9037444    0.9038830
-:EIG00396:       0.9045766    0.9052393    0.9052393    0.9075444    0.9076990
- 
-:EIG00401:       0.9087384    0.9087384    0.9109473    0.9109473    0.9115289
-:EIG00406:       0.9208803    0.9208803    0.9224312    0.9276540    0.9276540
-:EIG00411:       0.9285241    0.9290474    0.9290474    0.9514279    0.9575320
-:EIG00416:       0.9575320    0.9583352    0.9583401    0.9587403    0.9587403
-:EIG00421:       0.9603982    0.9603982    0.9631777    0.9699228    0.9699228
-:EIG00426:       0.9801729    0.9803686    0.9803686    0.9809392    0.9832601
-:EIG00431:       0.9832601    0.9936392    0.9953945    0.9962775    0.9962775
-:EIG00436:       0.9963988    0.9974622    0.9974622    0.9980791    0.9994918
-:EIG00441:       0.9994918    1.0017384    1.0017384    1.0039490    1.0114032
-:EIG00446:       1.0114032    1.0115408    1.0134140    1.0134140    1.0163786
- 
-:EIG00451:       1.0221237    1.0221237    1.0240009    1.0271926    1.0326833
-:EIG00456:       1.0326833    1.0332871    1.0332871    1.0352000    1.0352000
-:EIG00461:       1.0357167    1.0372842    1.0374100    1.0411202    1.0411202
-:EIG00466:       1.0465479    1.0465479    1.0497520    1.0579778    1.0609926
-:EIG00471:       1.0611554    1.0611554    1.0623404    1.0623404    1.0643240
-:EIG00476:       1.0643432    1.0643432    1.0713269    1.0713269    1.0804622
-:EIG00481:       1.0975419    1.1297847    1.1298545    1.1298545    1.1340068
-:EIG00486:       1.1340068    1.1493979    1.1527017    1.1527017    1.1557732
-:EIG00491:       1.1563274    1.1563274    1.1572602    1.1585250    1.1585250
-:EIG00496:       1.1594331    1.1594331    1.1664456    1.1755980    1.1821939
- 
-:EIG00501:       1.1840858    1.1840858    1.1846388    1.1849472    1.1849472
-:EIG00506:       1.1888584    1.1937143    1.1997164    1.1997164    1.2015980
-:EIG00511:       1.2040421    1.2040421    1.2081428    1.2081428    1.2093127
-:EIG00516:       1.2093127    1.2094912    1.2119341    1.2124327    1.2132429
-:EIG00521:       1.2132429    1.2146672    1.2146681    1.2146681    1.2151015
-:EIG00526:       1.2151015    1.2165339    1.2165339    1.2185871    1.2231705
-:EIG00531:       1.2231705    1.2237251    1.2239181    1.2272721    1.2273658
-:EIG00536:       1.2273658    1.2286617    1.2286617    1.2311542    1.2378371
-:EIG00541:       1.2378371    1.2392059    1.2403451    1.2404029    1.2404029
-:EIG00546:       1.2404929    1.2410846    1.2410846    1.2412524    1.2412524
- 
-:EIG00551:       1.2416986    1.2431848    1.2433758    1.2433758    1.2508653
-:EIG00556:       1.2508653    1.2545851    1.2590722    1.2714154    1.2714154
-:EIG00561:       1.2730233    1.2739895    1.2739895    1.2776550    1.2779590
-:EIG00566:       1.2779590    1.2799334    1.2808013    1.2808013    1.2822310
-:EIG00571:       1.2951241    1.2960338    1.2977253    1.2977253    1.2998950
-:EIG00576:       1.2998950    1.3016642    1.3016642    1.3041123    1.3155002
-:EIG00581:       1.3159899    1.3159899    1.3171144    1.3197250    1.3197250
-:EIG00586:       1.3226426    1.3226426    1.3242712    1.3242712    1.3250014
-:EIG00591:       1.3262983    1.3270840    1.3270840    1.3311871    1.3341698
-:EIG00596:       1.3361781    1.3361781    1.3481214    1.3481929    1.3482127
- 
-:EIG00601:       1.3482127    1.3488646    1.3488646    1.3497107    1.3497107
-:EIG00606:       1.3501615    1.3501615    1.3508587    1.3508587    1.3513181
-:EIG00611:       1.3584526    1.3584526    1.3590711    1.3607431    1.3622857
-:EIG00616:       1.3622857    1.3632112    1.3645752    1.3708334    1.3708334
-:EIG00621:       1.3711063    1.3720551    1.3720551    1.3732908    1.3732908
-:EIG00626:       1.3741660    1.3759752    1.3759752    1.3763723    1.3769847
-:EIG00631:       1.3783736    1.3783736    1.3793490    1.3818697    1.3819788
-:EIG00636:       1.3819788    1.3841098    1.3841098    1.3846416    1.3847588
-:EIG00641:       1.3847588    1.3848532    1.3848532    1.3850550    1.3906603
-:EIG00646:       1.3963893    1.3963893    1.3969782    1.4167112    1.4171483
- 
-:EIG00651:       1.4171483    1.4173789    1.4200945    1.4264764    1.4264764
-:EIG00656:       1.4273851    1.4273851    1.4320750    1.4320750    1.4327431
-:EIG00661:       1.4346546    1.4346546    1.4352945    1.4352945    1.4357056
-:EIG00666:       1.4369847    1.4374489    1.4422367    1.4445081    1.4445081
-:EIG00671:       1.4475994    1.4509768    1.4509768    1.4515881    1.4515881
-:EIG00676:       1.4528526    1.4530891    1.4530891    1.4618862    1.4618862
-:EIG00681:       1.4629595    1.4651260    1.4697341    1.4697341    1.4720219
-:EIG00686:       1.4735900    1.4735900    1.4739571    1.4739571    1.4742854
-:EIG00691:       1.4754266    1.4801035    1.4801035    1.4807154    1.4901259
-:EIG00696:       1.4905019    1.4905019    1.4925149    1.4925149    1.4963394
- 
-:EIG00701:       1.4963394    1.4964482    1.4987013    1.5022374    1.5022374
-:EIG00706:       1.5042273    1.5042273    1.5044701    1.5051560    1.5056884
-:EIG00711:       1.5056884    1.5067644    1.5067644    1.5067653    1.5071918
-:EIG00716:       1.5071918    1.5073179    1.5246069    1.5246069    1.5257459
-:EIG00721:       1.5262360    1.5262908    1.5262908    1.5277308    1.5277308
-:EIG00726:       1.5304214    1.5416318    1.5416318    1.5427050    1.5474248
-:EIG00731:       1.5550968    1.5550968    1.5553814    1.5568265    1.5568265
-:EIG00736:       1.5584040    1.5592728    1.5692801    1.5692801    1.5725581
-:EIG00741:       1.5725581    1.5748590    1.5748590    1.5762123    1.5769507
-:EIG00746:       1.5769507    1.5771354    1.5776226    1.5776226    1.5776309
- 
-:EIG00751:       1.5820137    1.5831854    1.5845676    1.5845676    1.5845793
-:EIG00756:       1.5860777    1.5860777    1.5887348    1.5967433    1.6006997
-:EIG00761:       1.6006997    1.6037675    1.6037675    1.6040421    1.6051411
-:EIG00766:       1.6051411    1.6051755    1.6066305    1.6091509    1.6091509
-:EIG00771:       1.6098327    1.6098327    1.6107937    1.6167614    1.6183531
-:EIG00776:       1.6183531    1.6292399    1.6348810    1.6348810    1.6394179
-:EIG00781:       1.6394179    1.6399729    1.6403334    1.6424357    1.6424357
-:EIG00786:       1.6482281    1.6482281    1.6483598    1.6490779    1.6505593
-:EIG00791:       1.6505593    1.6513004    1.6515848    1.6515848    1.6528120
-:EIG00796:       1.6533549    1.6533549    1.6538730    1.6538730    1.6553912
- 
-:EIG00801:       1.6591967    1.6600253    1.6600253    1.6615235    1.6615235
-:EIG00806:       1.6624139    1.6626467    1.6626467    1.6630393    1.6640684
-:EIG00811:       1.6640684    1.6647914    1.6648534    1.6648534    1.6679671
-:EIG00816:       1.6718892    1.6767659    1.6767659    1.6790630    1.6924105
-:EIG00821:       1.6970703    1.6977032    1.6977032    1.6980180    1.6980180
-:EIG00826:       1.6991961    1.6991961    1.7017425    1.7017425    1.7033064
-:EIG00831:       1.7048165    1.7241031    1.7255953    1.7255953    1.7259377
-:EIG00836:       1.7259377    1.7298014    1.7389452    1.7555010    1.7555010
-:EIG00841:       1.7556100    1.7562926    1.7562926    1.7578305    1.7578305
-:EIG00846:       1.7582041    1.7595964    1.7595964    1.7606115    1.7606115
- 
-:EIG00851:       1.7611150    1.7636741    1.7686615    1.7686615    1.7707108
-:EIG00856:       1.7716582    1.7716582    1.7746006    1.7760112    1.7760112
-:EIG00861:       1.7810293    1.7862312    1.7866982    1.7870346    1.7870346
-:EIG00866:       1.7870785    1.7870785    1.7880636    1.7888047    1.7888047
-:EIG00871:       1.7889441    1.7889441    1.7892819    1.7903987    1.7903987
-:EIG00876:       1.7943105    1.7943105    1.7952666    1.7952666    1.7966569
-:EIG00881:       1.7973557    1.8007111    1.8015337    1.8015337    1.8075670
-:EIG00886:       1.8121481    1.8288728    1.8289587    1.8289587    1.8297082
-:EIG00891:       1.8297082    1.8331714    1.8372160    1.8372160    1.8378367
-:EIG00896:       1.8392836    1.8392836    1.8448284    1.8448284    1.8454938
- 
-:EIG00901:       1.8490808    1.8527392    1.8527392    1.8585513    1.8623809
-:EIG00906:       1.8623809    1.8681836    1.8681836    1.8709572    1.8716494
-:EIG00911:       1.8716510    1.8716510    1.8728015    1.8728015    1.8815028
-:EIG00916:       1.8866668    1.8866668    1.8893736    1.8895296    1.8895296
-:EIG00921:       1.8938575    1.8960967    1.8960967    1.9016008    1.9016008
-:EIG00926:       1.9029821    1.9037964    1.9038762    1.9038762    1.9040563
-:EIG00931:       1.9040563    1.9053059    1.9065756    1.9111830    1.9112141
-:EIG00936:       1.9112141    1.9215736    1.9215736    1.9242077    1.9250295
-:EIG00941:       1.9251113    1.9251113    1.9256028    1.9256028    1.9280036
-:EIG00946:       1.9280036    1.9286259    1.9312888    1.9395516    1.9395516
- 
-:EIG00951:       1.9396040    1.9409528    1.9409528    1.9446344    1.9446344
-:EIG00956:       1.9460231    1.9472438    1.9472438    1.9474126    1.9489811
-:EIG00961:       1.9528196    1.9528196    1.9537280    1.9539432    1.9539432
-:EIG00966:       1.9561459    1.9562155    1.9562155    1.9574356    1.9576290
-:EIG00971:       1.9577566    1.9577566    1.9609952    1.9624829    1.9636333
-:EIG00976:       1.9636333    1.9654722    1.9658253    1.9658253    1.9678147
-:EIG00981:       1.9682857    1.9682857    1.9696092    1.9701234    1.9701234
-:EIG00986:       1.9705861    1.9712050    1.9712050    1.9741488    1.9741488
-:EIG00991:       1.9747007    1.9747007    1.9765699    1.9765699    1.9767219
-:EIG00996:       1.9816968    1.9819333    1.9888937    1.9888937    1.9920974
- 
-:EIG01001:       1.9962701    1.9962701    1.9978731    1.9978731    2.0089902
-:EIG01006:       2.0089902    2.0091669    2.0093535    2.0183805    2.0218052
-:EIG01011:       2.0218052    2.0224523    2.0226902    2.0230860    2.0230860
-:EIG01016:       2.0236926    2.0246701    2.0246701    2.0263895    2.0263895
-:EIG01021:       2.0350775    2.0452445    2.0452445    2.0466381    2.0476058
-:EIG01026:       2.0477174    2.0477174    2.0481235    2.0486418    2.0487023
-:EIG01031:       2.0487023    2.0507591    2.0507591    2.0516645    2.0530205
-:EIG01036:       2.0530205    2.0545822    2.0545822    2.0587680    2.0587680
-:EIG01041:       2.0589139    2.0612489    2.0613224    2.0613224    2.0625885
-:EIG01046:       2.0625885    2.0644166    2.0650031    2.0650365    2.0650365
- 
-:EIG01051:       2.0715348    2.0724712    2.0724712    2.0740205    2.0742618
-:EIG01056:       2.0742618    2.0922619    2.0935398    2.0935398    2.0970680
-:EIG01061:       2.0993431    2.0993431    2.1067307    2.1085395    2.1085395
-:EIG01066:       2.1093553    2.1102368    2.1102368    2.1104281    2.1111270
-:EIG01071:       2.1117148    2.1117148    2.1158548    2.1158548    2.1166606
-:EIG01076:       2.1170967    2.1170967    2.1174962    2.1174962    2.1181375
-:EIG01081:       2.1215685    2.1218808    2.1218808    2.1228705    2.1228705
-:EIG01086:       2.1233059    2.1277144    2.1400529    2.1400529    2.1504406
-:EIG01091:       2.1504406    2.1510064    2.1519603    2.1519603    2.1535999
-:EIG01096:       2.1538949    2.1539263    2.1568362    2.1568362    2.1589580
- 
-:EIG01101:       2.1589580    2.1597640    2.1621386    2.1621386    2.1627340
-:EIG01106:       2.1627340    2.1627817    2.1632529    2.1632529    2.1634744
-:EIG01111:       2.1636921    2.1650693    2.1650693    2.1656197    2.1656197
-:EIG01116:       2.1701088    2.1701969    2.1703825    2.1703825    2.1705085
-:EIG01121:       2.1723005    2.1723005    2.1757555    2.1763523    2.1763523
-:EIG01126:       2.1820812    2.1841844    2.1841844    2.1847734    2.1856983
-:EIG01131:       2.1858869    2.1863970    2.1863970    2.1864024    2.1864024
-:EIG01136:       2.1871791    2.1871791    2.1878210    2.1878210    2.1903258
-:EIG01141:       2.1910130    2.1930422    2.1930422    2.1981281    2.1999979
-:EIG01146:       2.2003455    2.2003455    2.2018272    2.2018272    2.2023466
- 
-:EIG01151:       2.2068124    2.2079061    2.2079061    2.2086153    2.2088639
-:EIG01156:       2.2088639    2.2090675    2.2090675    2.2099874    2.2099874
-:EIG01161:       2.2101119    2.2111580    2.2118442    2.2118442    2.2120495
-:EIG01166:       2.2127183    2.2137730    2.2137730    2.2149441    2.2167876
-:EIG01171:       2.2167876    2.2168980    2.2183446    2.2183446    2.2200913
-:EIG01176:       2.2203301    2.2203301    2.2207041    2.2207041    2.2211077
-:EIG01181:       2.2216527    2.2216527    2.2223343    2.2223343    2.2231902
-:EIG01186:       2.2247036    2.2252958    2.2252958    2.2286772    2.2307870
-:EIG01191:       2.2431553    2.2433159    2.2433159    2.2434391    2.2434391
-:EIG01196:       2.2446946    2.2448298    2.2448298    2.2489842    2.2489842
- 
-:EIG01201:       2.2498785    2.2526710    2.2526710    2.2544309    2.2557918
-:EIG01206:       2.2557918    2.2566305    2.2576885    2.2603552    2.2603552
-:EIG01211:       2.2717812    2.2717812    2.2723172    2.2739304    2.2739304
-:EIG01216:       2.2750371    2.2930694    2.3049817    2.3049817    2.3065910
-:EIG01221:       2.3103714    2.3103714    2.3369636    2.3410784    2.3410784
-:EIG01226:       2.3436459    2.3436459    2.3443251    2.3465060    2.3485146
-:EIG01231:       2.3489741    2.3489741    2.3510907    2.3511403    2.3511403
-:EIG01236:       2.3546912    2.3559997    2.3559997    2.3565770    2.3565770
-:EIG01241:       2.3609676    2.3789156    2.3789156    2.3793306    2.3810206
-:EIG01246:       2.3810206    2.3868200    2.3946273    2.3948054    2.3948054
- 
-:EIG01251:       2.3955157    2.3955157    2.3969599    2.3969599    2.3982478
-:EIG01256:       2.3984922    2.3986613    2.3992061    2.3992061    2.3996858
-:EIG01261:       2.3997608    2.3997608    2.4021270    2.4021270    2.4046014
-:EIG01266:       2.4046014    2.4099506    2.4099506    2.4100617    2.4127799
-:EIG01271:       2.4130057    2.4130057    2.4133008    2.4135182    2.4135182
-:EIG01276:       2.4143414    2.4161021    2.4161021    2.4165556    2.4177876
-:EIG01281:       2.4179545    2.4179545    2.4186460    2.4186460    2.4198957
-:EIG01286:       2.4198957    2.4203561    2.4208423    2.4208423    2.4216227
-:EIG01291:       2.4216227    2.4231863    2.4243842    2.4278609    2.4278609
-:EIG01296:       2.4318328    2.4360430    2.4399969    2.4403587    2.4403587
- 
-:EIG01301:       2.4410235    2.4422838    2.4422838    2.4424628    2.4424628
-:EIG01306:       2.4431940    2.4431940    2.4451041    2.4510275    2.4510275
-:EIG01311:       2.4521248    2.4523063    2.4523063    2.4542055    2.4558701
-:EIG01316:       2.4558701    2.4606875    2.4620050    2.4620573    2.4620573
-:EIG01321:       2.4672211    2.4679303    2.4679303    2.4690021    2.4690021
-:EIG01326:       2.4696754    2.4713259    2.4713259    2.4725824    2.4729566
-:EIG01331:       2.4729566    2.4752069    2.4752069    2.4780907    2.4804852
-:EIG01336:       2.4830531    2.4830531    2.4838965    2.4889480    2.4906474
-:EIG01341:       2.4906474    2.4912395    2.4912395    2.4971680
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454886   -0.398939  2.00000000
-:BAN00090:  90   -0.437555   -0.396882  2.00000000
-:BAN00091:  91   -0.433543   -0.390945  2.00000000
-:BAN00092:  92   -0.395727   -0.369697  2.00000000
-:BAN00093:  93   -0.383144   -0.307566  2.00000000
-:BAN00094:  94   -0.382630   -0.307566  2.00000000
-:BAN00095:  95   -0.375954   -0.307257  2.00000000
-:BAN00096:  96   -0.340189   -0.299901  2.00000000
-:BAN00097:  97   -0.305811   -0.268430  2.00000000
-:BAN00098:  98   -0.221737   -0.204615  1.89903955
-:BAN00099:  99   -0.205128   -0.193370  0.10096045
-:BAN00100: 100   -0.197545   -0.193370  0.00000000
-:BAN00101: 101   -0.156401   -0.100087  0.00000000
-:BAN00102: 102   -0.099436   -0.071648  0.00000000
-:BAN00103: 103   -0.098577   -0.058624  0.00000000
-:BAN00104: 104   -0.090779   -0.043050  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050850295
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827923
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45430    -5.10285     4.64855       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970083
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53592    -0.50733    -2.55083     4.08678       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970603
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48460    -0.12203    -2.64779     4.13236       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981027
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21181    -0.19175    -2.30303     4.51485       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980962
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7222    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46461    -2.13428    -2.33035       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992257
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83882    -1.52028    -2.31852       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987353
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61771    -2.31745    -2.30027       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982038
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72882    -2.29366    -2.43512       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983012
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49725    -2.31447    -2.18278       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983672
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62944    -2.30990    -2.31955       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71152    -2.32201    -2.38950       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984899
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21601    -0.05205    -2.23966     4.45565       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986241
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244752      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880015218
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.043380358      0.000000000      0.000000000    163.043380358
-
-:1S 001: 1S                 -19.801427969 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.208671206      2.274516815     21.086353587      0.000000000
-
-:1S 002: 1S                 -19.739681010 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.488397363    -35.240449182     -4.187730757      0.000000000
-
-:1S 003: 1S                 -19.734665491 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.699028955     -0.960913491     13.665285931      0.000000000
-
-:1S 004: 1S                 -19.721542951 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.158274921      0.000000000      0.000000000     -5.158274921
-
-:1S 005: 1S                 -19.719930037 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.625290839      0.000000000      0.000000000    -13.625290839
-
-:1S 006: 1S                 -19.705251615 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.344253351      0.000000000      0.000000000      1.344253351
-
-:1S 007: 1S                 -19.720628367 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.288490756      0.000000000      0.000000000      6.288490756
-
-:1S 008: 1S                 -19.714721992 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.560129989      0.000000000      0.000000000     -6.560129989
-
-:1S 009: 1S                 -19.718072187 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.345321552      0.000000000      0.000000000     -0.345321552
-
-:1S 010: 1S                 -19.718102969 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.473884936      0.000000000      0.000000000     -4.473884936
-
-:1S 011: 1S                 -19.711755069 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.281648352     -3.255371205     -4.159130634      0.000000000
-
-:1S 012: 1S                 -19.710595083 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700879789 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.777980        0.000000      122.811043      127.589023
-:RTO002:   2        4.611217        0.000000      122.765169      127.376386
-:RTO003:   3        4.610190        0.000000      122.763683      127.373873
-:RTO004:   4        4.607475        0.000000      122.759036      127.366511
-:RTO005:   5        4.605652        0.000000      122.758785      127.364437
-:RTO006:   6        4.606467        0.000000      122.752304      127.358770
-:RTO007:   7        4.610182        0.000000      122.755720      127.365902
-:RTO008:   8        4.610607        0.000000      122.758557      127.369164
-:RTO009:   9        4.604279        0.000000      122.757787      127.362066
-:RTO010:  10        4.607983        0.000000      122.757652      127.365635
-:RTO011:  11        4.610078        0.000000      122.758166      127.368244
-:RTO012:  12        4.601891        0.000000      122.756908      127.358799
-:RTO013:  13        4.590483        0.000000      122.756819      127.347302
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4144353
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8276827
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698373
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703587
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807827
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807166
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920097
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871043
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817924
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827639
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834250
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824210
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846527
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859947
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336802
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217193
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693006
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704425
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808105
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813052
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928185
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872388
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819393
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834325
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835617
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825608
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853802
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869892
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0071751
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006358
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001608
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000469
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007079
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009709
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001573
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001699
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007994
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001586
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001615
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008689
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011881
-
-:DIS  :  CHARGE DISTANCE       ( 0.0071751 for atom    1 spin 1)      0.0008646
-:BIG check (qbig,qrms,qtot)    0.239D-02   0.132D-02   0.865D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          27        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.091E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.719E-02 % 
- Step History
- 1  1.5943E-01  9.7721E-01  1.3954E-02  1.0000E+00
- 2  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 3  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 4  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 5  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 6  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 7  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 8  1.6037E-01  1.0156E+00  3.2835E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   19
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.425304E+00   0.000000E+00   6.085360E-01   6.699972E+00   9.175225E+00   0.000000E+00
-   2   5.488523E-01   0.000000E+00   4.025639E-03   9.219068E-01   1.455364E+00   0.000000E+00
-   3   1.243162E-01   0.000000E+00   5.277503E-01   2.590080E-01   3.662313E-01   0.000000E+00
-   4   5.133400E-02   0.000000E+00   4.643636E-01   8.564983E-02   1.261848E-01   0.000000E+00
-   5   5.171139E-03   0.000000E+00   4.007317E-03   1.862044E-02   1.927374E-02   0.000000E+00
-   6   1.888262E-03   0.000000E+00   4.965377E-01   1.188077E-02   1.509528E-02   0.000000E+00
-   7   9.063127E-07   0.000000E+00   5.022474E-01   2.961417E-03  -5.079410E-04   0.000000E+00
-   8  -2.966108E-07   0.000000E+00   5.493985E-01   2.574216E-07   6.383435E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.185D+01  0.276D+01
-:INFO :   Ratio Explained   3.986E-06
-Expected diagonalization  1.0637E-06  2.5000E-04
-:INFO :  Singular value   9.326E+00 Weight   1.000E+00 Projections  -2.892E-04 -2.705E-02
-:INFO :  Singular value   1.462E+00 Weight   1.000E+00 Projections   3.343E-02  4.304E-03
-:INFO :  Singular value   3.759E-01 Weight   1.000E+00 Projections   8.926E-04  2.342E-02
-:INFO :  Singular value   1.325E-01 Weight   1.000E+00 Projections  -5.185E-04 -1.303E-02
-:INFO :  Singular value   1.889E-02 Weight   9.998E-01 Projections   3.475E-02 -1.690E-02
-:INFO :  Singular value   1.466E-02 Weight   9.997E-01 Projections   1.673E-04 -1.735E-02
-:INFO :  Singular value   4.857E-04 Weight   7.905E-01 Projections   3.346E-04  1.685E-02
-:INFO :  Singular value   6.376E-07 Weight   6.505E-06 Projections  -3.492E-03 -3.456E-07
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   178.92  3.519E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.83  6.234E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.161D+00  0.200D+00  0.226D+02  0.161D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.982 PRED 0.003 NEXT 0.007 COND 1.17E+00
-:INFOA :   Angle     MSEC  to MSR1 Full      15.31
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.401E-03 |PRATT|= 4.998E-02 ANGLE=  31.4 DEGREES
-:DIRQ :  |MSR1|= 1.491E-03 |PRATT|= 4.999E-02 ANGLE=  32.0 DEGREES
-:DIR  :  |MSR1|= 2.046E-03 |PRATT|= 7.069E-02 ANGLE=  31.7 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.161  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333581
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217669
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693168
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704460
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808171
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813036
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928116
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872454
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819474
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834280
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835689
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825651
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853779
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869842
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707622
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.586          0.000          0.000        -25.586 partial forces
-:FOR002:   2.ATOM         50.708        -50.514          4.433          0.000 partial forces
-:FOR003:   3.ATOM         10.764          0.000         10.764          0.000 partial forces
-:FOR004:   4.ATOM          6.478         -5.354         -3.646          0.000 partial forces
-:FOR005:   5.ATOM          4.010          0.000          0.000          4.010 partial forces
-:FOR006:   6.ATOM         34.488          0.000          0.000         34.488 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.023          0.000          0.000         -9.023 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.702          0.000          0.000          0.702 partial forces
-:FOR011:  11.ATOM          1.822          0.000          0.000          1.822 partial forces
-:FOR012:  12.ATOM          3.335          1.856          2.771          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.793         22.158          0.000 partial forces
-:FCA002:   2.ATOM                       -50.514          4.433          0.000 partial forces
-:FCA003:   3.ATOM                         0.000         10.764          0.000 partial forces
-:FCA004:   4.ATOM                        -5.354         -3.646          0.000 partial forces
-:FCA005:   5.ATOM                         2.005          3.473          0.000 partial forces
-:FCA006:   6.ATOM                        17.244         29.867          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.512         -7.814          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.351          0.608          0.000 partial forces
-:FCA011:  11.ATOM                         1.822          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.856          2.771          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.772062080    14.772062080     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.328216770   -24.731371893     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.000063858    10.764131151     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.182567281    -6.737375602     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.315074966     4.630149933     0.000000000 partial forces
-:FGL006:   6.ATOM                19.911594431    39.823188863     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.092197495    -1.546098747     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.209571407   -10.419142813     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.552306871     2.776153436     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.405477672     0.810955344     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.104059590     1.052029795     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.142966001     3.842023201     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE029: 29. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11495E+01
-:EFG001:                        EFG         =     4.74870   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11249     0.19284
-                               V22  TOT/SRF=     1.25966    -1.00257
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11468    0.00000    0.00000       -1.11468    0.00000    0.00000
-              0.00000   -3.63401    0.00000        0.00000   -3.63401    0.00000
-              0.00000    0.00000    4.74870        0.00000    0.00000    4.74870
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53053
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22379   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92586    -1.05250
-                               V22  TOT/SRF=     0.36915    -0.09770
-                               V22M TOT/SRF=    -0.54326    -0.04458
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74275   -0.54326    0.00000       -0.45508    0.00000    0.00000
-             -0.54326   -1.48104    0.00000        0.00000   -1.76870    0.00000
-              0.00000    0.00000    2.22379        0.00000    0.00000    2.22379
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5295  0.0000
-                                     -0.5295  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59071
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31256   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00274    -1.00557
-                               V22  TOT/SRF=     0.54251    -0.00458
-                               V22M TOT/SRF=    -0.09184     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61377   -0.09184    0.00000       -0.60605    0.00000    0.00000
-             -0.09184   -1.69879    0.00000        0.00000   -1.70651    0.00000
-              0.00000    0.00000    2.31256        0.00000    0.00000    2.31256
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47586
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70017   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33842    -0.99697
-                               V22  TOT/SRF=     0.03102    -0.01045
-                               V22M TOT/SRF=    -0.18091    -0.00026
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31907   -0.18091    0.00000       -1.16654    0.00000    0.00000
-             -0.18091   -1.38110    0.00000        0.00000   -1.53364    0.00000
-              0.00000    0.00000    2.70017        0.00000    0.00000    2.70017
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8431  0.0000
-                                     -0.8431  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13595
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63579   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21745     0.50197
-                               V22  TOT/SRF=     1.93290    -0.86196
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63579    0.00000    0.00000        2.63579    0.00000    0.00000
-              0.00000   -1.23000    0.00000        0.00000   -1.23000    0.00000
-              0.00000    0.00000   -1.40579        0.00000    0.00000   -1.40579
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06669
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90736   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16128     0.53926
-                               V22  TOT/SRF=     1.23689    -0.95261
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90736    0.00000    0.00000        1.90736    0.00000    0.00000
-              0.00000   -0.56642    0.00000        0.00000   -0.56642    0.00000
-              0.00000    0.00000   -1.34094        0.00000    0.00000   -1.34094
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40607
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77913   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21810     0.48676
-                               V22  TOT/SRF=     2.07586    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77913    0.00000    0.00000        2.77913    0.00000    0.00000
-              0.00000   -1.37259    0.00000        0.00000   -1.37259    0.00000
-              0.00000    0.00000   -1.40654        0.00000    0.00000   -1.40654
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01222
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91603   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30531     0.50415
-                               V22  TOT/SRF=     2.16241    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91603    0.00000    0.00000        2.91603    0.00000    0.00000
-              0.00000   -1.40879    0.00000        0.00000   -1.40879    0.00000
-              0.00000    0.00000   -1.50724        0.00000    0.00000   -1.50724
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03376
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66464   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09835     0.50139
-                               V22  TOT/SRF=     2.03051    -0.86341
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66464    0.00000    0.00000        2.66464    0.00000    0.00000
-              0.00000   -1.39637    0.00000        0.00000   -1.39637    0.00000
-              0.00000    0.00000   -1.26827        0.00000    0.00000   -1.26827
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04808
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81652   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22262     0.49599
-                               V22  TOT/SRF=     2.11064    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81652    0.00000    0.00000        2.81652    0.00000    0.00000
-              0.00000   -1.40476    0.00000        0.00000   -1.40476    0.00000
-              0.00000    0.00000   -1.41176        0.00000    0.00000   -1.41176
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90253   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29104     0.48537
-                               V22  TOT/SRF=     2.15714    -0.85547
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90253    0.00000    0.00000        2.90253    0.00000    0.00000
-              0.00000   -1.41176    0.00000        0.00000   -1.41176    0.00000
-              0.00000    0.00000   -1.49077        0.00000    0.00000   -1.49077
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02722
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61350   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26336    -1.00622
-                               V22  TOT/SRF=     0.02292     0.01016
-                               V22M TOT/SRF=    -0.04264     0.00487
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28383   -0.04264    0.00000       -1.25834    0.00000    0.00000
-             -0.04264   -1.32967    0.00000        0.00000   -1.35516    0.00000
-              0.00000    0.00000    2.61350        0.00000    0.00000    2.61350
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03705
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38602   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06636    -1.02349
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19301    0.00000    0.00000       -1.19301    0.00000    0.00000
-              0.00000   -1.19301    0.00000        0.00000   -1.19301    0.00000
-              0.00000    0.00000    2.38602        0.00000    0.00000    2.38602
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.075989223      0.000000000      0.000000000   -188.075989223
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.248547645    -52.735744435    -16.472500590      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.158462054     35.117036027     14.928563461      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.821197846     -4.382593106    -17.273910105      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.130598941      0.000000000      0.000000000      9.130598941
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.068335009      0.000000000      0.000000000     48.068335009
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.037102739      0.000000000      0.000000000     -4.037102739
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.367741372      0.000000000      0.000000000    -15.367741372
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.354632857      0.000000000      0.000000000     11.354632857
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.063598107      0.000000000      0.000000000      1.063598107
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.277106000      0.000000000      0.000000000      6.277106000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.603474303      5.095276240      6.932382716      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708607E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708607E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904624E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904624E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906848E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906848E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866829E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866829E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893902E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893902E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146155E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146155E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893026E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893026E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884304E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884304E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912182E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912182E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889897E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889897E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887246E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887246E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955129E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955129E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977164E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977164E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21236819   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69366   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83344  -2.69366  -1.13977 v5,v5c,v5x  -0.00907   0.12968  -0.13875
-:VZERY:v0,v0c,v0x  -0.17550   0.00000  -0.17550 v5,v5c,v5x  -0.17550   0.00000  -0.17550
-:VZERX:v0,v0c,v0x  -0.27545  -0.08305  -0.19240 v5,v5c,v5x  -0.12032   0.04148  -0.16181
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642672   -1.6011280   -1.6011280   -1.5965056   -1.5965056
-:EIG00006:      -1.5955176   -1.5630094   -1.4624685   -1.4616422   -1.4616422
-:EIG00011:      -1.4551421   -1.4551421   -1.4313778   -1.3947606   -1.3947606
-:EIG00016:      -1.3932381   -1.3867980   -1.3867980   -1.3283855   -1.2343900
-:EIG00021:      -1.2327808   -1.2327808   -1.2292113   -1.2292113   -1.1865986
-:EIG00026:      -1.1573189   -1.1570958   -1.1570958   -1.1370794   -1.1370794
-:EIG00031:      -1.0990346   -1.0580060   -1.0569371   -1.0569371   -1.0364367
-:EIG00036:      -1.0364367   -0.9591355   -0.8804762   -0.8804762   -0.8804048
-:EIG00041:      -0.8739269   -0.8739269   -0.8673638   -0.8658237   -0.8631835
-:EIG00046:      -0.8631835   -0.8283034   -0.8283034   -0.7741687   -0.7624607
- 
-:EIG00051:      -0.7586843   -0.7568392   -0.7568392   -0.7294194   -0.7294194
-:EIG00056:      -0.7132065   -0.6843991   -0.6843991   -0.6806221   -0.6806221
-:EIG00061:      -0.6804192   -0.6698136   -0.6688311   -0.6688311   -0.6653736
-:EIG00066:      -0.6653736   -0.6652921   -0.6650263   -0.6625974   -0.6625974
-:EIG00071:      -0.6467135   -0.5840039   -0.5840039   -0.5426873   -0.5360829
-:EIG00076:      -0.5360829   -0.5323399   -0.5256626   -0.5245060   -0.5245060
-:EIG00081:      -0.5217487   -0.5217487   -0.5116399   -0.4979038   -0.4566753
-:EIG00086:      -0.4566753   -0.4563139   -0.4548767   -0.4548767   -0.4335363
-:EIG00091:      -0.4335363   -0.3957076   -0.3075640   -0.3075640   -0.3072452
-:EIG00096:      -0.3058004   -0.3058004   -0.2210284   -0.1932057   -0.1932057
- 
-:EIG00101:      -0.1000769   -0.0985805   -0.0985805   -0.0907624   -0.0907624
-:EIG00106:      -0.0374211    0.0420700    0.0420700    0.0468430    0.0489790
-:EIG00111:       0.0525201    0.0525201    0.1019850    0.1090145    0.1093077
-:EIG00116:       0.1411114    0.1411314    0.1411314    0.1441385    0.1441385
-:EIG00121:       0.1535373    0.1722810    0.1792950    0.1792950    0.1855812
-:EIG00126:       0.1855812    0.1886656    0.1977838    0.1984205    0.1984205
-:EIG00131:       0.2001634    0.2001634    0.2012336    0.2040607    0.2064223
-:EIG00136:       0.2064223    0.2067115    0.2067115    0.2087202    0.2133889
-:EIG00141:       0.2821546    0.2827038    0.2845041    0.2845041    0.2850805
-:EIG00146:       0.2850805    0.3069844    0.3078183    0.3078183    0.3099240
- 
-:EIG00151:       0.3099240    0.3130520    0.3251808    0.3307906    0.3313959
-:EIG00156:       0.3313959    0.3332571    0.3332571    0.3383370    0.3393320
-:EIG00161:       0.3393320    0.3402233    0.3431152    0.3466188    0.3466188
-:EIG00166:       0.3669720    0.3870947    0.3893534    0.3893534    0.3893958
-:EIG00171:       0.3897546    0.3897546    0.3928442    0.3995403    0.3995403
-:EIG00176:       0.4007308    0.4007308    0.4011781    0.4022763    0.4059476
-:EIG00181:       0.4059476    0.4065061    0.4100366    0.4100366    0.4248013
-:EIG00186:       0.4263392    0.4263392    0.4281481    0.4281481    0.4285925
-:EIG00191:       0.4338426    0.4338426    0.4344292    0.4344292    0.4347739
-:EIG00196:       0.4389481    0.4420054    0.4501598    0.4501598    0.4618758
- 
-:EIG00201:       0.4618758    0.4654941    0.4654941    0.4656167    0.4731202
-:EIG00206:       0.4731202    0.4739054    0.4739054    0.4743277    0.4743967
-:EIG00211:       0.4813376    0.4825589    0.4825589    0.4849822    0.4849822
-:EIG00216:       0.4875841    0.4876210    0.4876210    0.4880452    0.4880452
-:EIG00221:       0.4883201    0.4886052    0.4959689    0.4973181    0.4973181
-:EIG00226:       0.4988227    0.4988227    0.4991268    0.5005859    0.5005859
-:EIG00231:       0.5017943    0.5023312    0.5023312    0.5063398    0.5572178
-:EIG00236:       0.5692590    0.5713231    0.5713231    0.5716185    0.5720932
-:EIG00241:       0.5720932    0.5939501    0.5969940    0.5972817    0.5972817
-:EIG00246:       0.5987598    0.5987598    0.5997318    0.6014189    0.6014189
- 
-:EIG00251:       0.6051867    0.6051867    0.6056605    0.6067377    0.6070782
-:EIG00256:       0.6184913    0.6184913    0.6191239    0.6193239    0.6193239
-:EIG00261:       0.6193317    0.6241915    0.6265159    0.6265159    0.6307647
-:EIG00266:       0.6312166    0.6312166    0.6325612    0.6358286    0.6358286
-:EIG00271:       0.6463671    0.6473811    0.6473811    0.6508184    0.6508184
-:EIG00276:       0.6511614    0.6522343    0.6522343    0.6664570    0.6747118
-:EIG00281:       0.6747118    0.6751243    0.6751243    0.6757291    0.6758454
-:EIG00286:       0.6818931    0.6870620    0.6870620    0.6882138    0.6882138
-:EIG00291:       0.6890411    0.6895877    0.6895877    0.6921132    0.6935067
-:EIG00296:       0.6935067    0.6957004    0.7000851    0.7002214    0.7007838
- 
-:EIG00301:       0.7012340    0.7012340    0.7022454    0.7022454    0.7060614
-:EIG00306:       0.7123179    0.7132412    0.7132412    0.7143787    0.7143787
-:EIG00311:       0.7144310    0.7173347    0.7173347    0.7176505    0.7181424
-:EIG00316:       0.7181424    0.7185305    0.7185305    0.7246828    0.7670524
-:EIG00321:       0.7676948    0.7676948    0.7686396    0.7690415    0.7690415
-:EIG00326:       0.7748023    0.7751605    0.7768660    0.7768660    0.7781522
-:EIG00331:       0.7781522    0.7784993    0.7849542    0.7868629    0.7876592
-:EIG00336:       0.7876592    0.7877079    0.7877079    0.7885879    0.7885879
-:EIG00341:       0.7888617    0.7893568    0.7894358    0.7894358    0.7999610
-:EIG00346:       0.8076626    0.8081976    0.8081976    0.8086566    0.8086566
- 
-:EIG00351:       0.8097489    0.8097489    0.8100422    0.8101028    0.8113652
-:EIG00356:       0.8113652    0.8146181    0.8146181    0.8366446    0.8549936
-:EIG00361:       0.8588309    0.8588309    0.8626269    0.8626269    0.8631684
-:EIG00366:       0.8633580    0.8634528    0.8634528    0.8650431    0.8650431
-:EIG00371:       0.8691107    0.8691107    0.8694029    0.8719369    0.8758397
-:EIG00376:       0.8758397    0.8768357    0.8768357    0.8778991    0.8779091
-:EIG00381:       0.8782676    0.8800658    0.8805283    0.8805283    0.8822968
-:EIG00386:       0.8825473    0.8825473    0.9019619    0.9019619    0.9027044
-:EIG00391:       0.9027044    0.9030435    0.9030435    0.9036990    0.9038531
-:EIG00396:       0.9045877    0.9052109    0.9052109    0.9073812    0.9076237
- 
-:EIG00401:       0.9086525    0.9086525    0.9109241    0.9109241    0.9114874
-:EIG00406:       0.9208953    0.9208953    0.9223796    0.9276254    0.9276254
-:EIG00411:       0.9284208    0.9290340    0.9290340    0.9514095    0.9575141
-:EIG00416:       0.9575141    0.9583127    0.9583210    0.9587300    0.9587300
-:EIG00421:       0.9603951    0.9603951    0.9631489    0.9699106    0.9699106
-:EIG00426:       0.9801477    0.9803546    0.9803546    0.9808649    0.9832163
-:EIG00431:       0.9832163    0.9936440    0.9953564    0.9962675    0.9962675
-:EIG00436:       0.9963843    0.9974410    0.9974410    0.9980259    0.9994689
-:EIG00441:       0.9994689    1.0017146    1.0017146    1.0039405    1.0113955
-:EIG00446:       1.0113955    1.0115425    1.0134088    1.0134088    1.0163786
- 
-:EIG00451:       1.0221098    1.0221098    1.0240126    1.0271226    1.0326373
-:EIG00456:       1.0326373    1.0332038    1.0332038    1.0351304    1.0351304
-:EIG00461:       1.0356016    1.0371903    1.0372804    1.0410636    1.0410636
-:EIG00466:       1.0465144    1.0465144    1.0497260    1.0579639    1.0609786
-:EIG00471:       1.0611451    1.0611451    1.0623323    1.0623323    1.0643187
-:EIG00476:       1.0643513    1.0643513    1.0713141    1.0713141    1.0804659
-:EIG00481:       1.0975379    1.1297587    1.1298367    1.1298367    1.1339878
-:EIG00486:       1.1339878    1.1493754    1.1526917    1.1526917    1.1557797
-:EIG00491:       1.1562976    1.1562976    1.1572590    1.1584893    1.1584893
-:EIG00496:       1.1594325    1.1594325    1.1663871    1.1755755    1.1821565
- 
-:EIG00501:       1.1840708    1.1840708    1.1846019    1.1849216    1.1849216
-:EIG00506:       1.1888254    1.1937328    1.1997025    1.1997025    1.2015684
-:EIG00511:       1.2039964    1.2039964    1.2081389    1.2081389    1.2093138
-:EIG00516:       1.2093138    1.2094644    1.2119300    1.2123945    1.2132075
-:EIG00521:       1.2132075    1.2146588    1.2146588    1.2146668    1.2151016
-:EIG00526:       1.2151016    1.2165332    1.2165332    1.2185147    1.2231821
-:EIG00531:       1.2231821    1.2237290    1.2239537    1.2272825    1.2273546
-:EIG00536:       1.2273546    1.2286521    1.2286521    1.2311183    1.2378274
-:EIG00541:       1.2378274    1.2391716    1.2402798    1.2404054    1.2404054
-:EIG00546:       1.2404578    1.2410766    1.2410766    1.2412346    1.2412346
- 
-:EIG00551:       1.2416893    1.2431586    1.2433424    1.2433424    1.2508518
-:EIG00556:       1.2508518    1.2545576    1.2589966    1.2714053    1.2714053
-:EIG00561:       1.2730204    1.2739629    1.2739629    1.2776039    1.2779532
-:EIG00566:       1.2779532    1.2799046    1.2807474    1.2807474    1.2822004
-:EIG00571:       1.2950236    1.2959880    1.2975726    1.2975726    1.2998740
-:EIG00576:       1.2998740    1.3016675    1.3016675    1.3040009    1.3154955
-:EIG00581:       1.3159816    1.3159816    1.3170981    1.3197191    1.3197191
-:EIG00586:       1.3226404    1.3226404    1.3242369    1.3242369    1.3249633
-:EIG00591:       1.3263103    1.3270652    1.3270652    1.3311743    1.3341838
-:EIG00596:       1.3361576    1.3361576    1.3480065    1.3481886    1.3482053
- 
-:EIG00601:       1.3482053    1.3488603    1.3488603    1.3496796    1.3496796
-:EIG00606:       1.3501440    1.3501440    1.3508267    1.3508267    1.3512665
-:EIG00611:       1.3584405    1.3584405    1.3590357    1.3607392    1.3622713
-:EIG00616:       1.3622713    1.3632062    1.3645832    1.3707847    1.3707847
-:EIG00621:       1.3710738    1.3720321    1.3720321    1.3732198    1.3732198
-:EIG00626:       1.3740819    1.3759199    1.3759199    1.3763802    1.3769568
-:EIG00631:       1.3783589    1.3783589    1.3793079    1.3818706    1.3819622
-:EIG00636:       1.3819622    1.3840583    1.3840583    1.3846149    1.3847167
-:EIG00641:       1.3847167    1.3848602    1.3848602    1.3850567    1.3905724
-:EIG00646:       1.3963907    1.3963907    1.3969819    1.4167066    1.4171410
- 
-:EIG00651:       1.4171410    1.4173833    1.4201095    1.4264784    1.4264784
-:EIG00656:       1.4273853    1.4273853    1.4320792    1.4320792    1.4327346
-:EIG00661:       1.4346366    1.4346366    1.4352514    1.4352514    1.4356973
-:EIG00666:       1.4369830    1.4374217    1.4422209    1.4445122    1.4445122
-:EIG00671:       1.4475020    1.4509506    1.4509506    1.4515051    1.4515051
-:EIG00676:       1.4529269    1.4530513    1.4530513    1.4618819    1.4618819
-:EIG00681:       1.4629144    1.4651184    1.4697108    1.4697108    1.4720130
-:EIG00686:       1.4735671    1.4735671    1.4739507    1.4739507    1.4742620
-:EIG00691:       1.4754192    1.4800956    1.4800956    1.4806476    1.4900810
-:EIG00696:       1.4904956    1.4904956    1.4924739    1.4924739    1.4963348
- 
-:EIG00701:       1.4963348    1.4964541    1.4986134    1.5022337    1.5022337
-:EIG00706:       1.5042031    1.5042031    1.5044354    1.5050866    1.5056626
-:EIG00711:       1.5056626    1.5067242    1.5067242    1.5067693    1.5071707
-:EIG00716:       1.5071707    1.5073232    1.5245702    1.5245702    1.5257181
-:EIG00721:       1.5261909    1.5262426    1.5262426    1.5277188    1.5277188
-:EIG00726:       1.5303388    1.5416309    1.5416309    1.5426767    1.5474038
-:EIG00731:       1.5550581    1.5550581    1.5553270    1.5567435    1.5567435
-:EIG00736:       1.5583605    1.5592404    1.5692792    1.5692792    1.5725665
-:EIG00741:       1.5725665    1.5748479    1.5748479    1.5762100    1.5769420
-:EIG00746:       1.5769420    1.5771258    1.5776183    1.5776183    1.5776371
- 
-:EIG00751:       1.5820068    1.5831187    1.5844991    1.5844991    1.5845452
-:EIG00756:       1.5860573    1.5860573    1.5887282    1.5966425    1.6006748
-:EIG00761:       1.6006748    1.6037631    1.6037631    1.6040002    1.6051210
-:EIG00766:       1.6051210    1.6051797    1.6066316    1.6091120    1.6091120
-:EIG00771:       1.6098371    1.6098371    1.6107601    1.6167342    1.6183280
-:EIG00776:       1.6183280    1.6292368    1.6348878    1.6348878    1.6393615
-:EIG00781:       1.6393615    1.6399589    1.6402228    1.6423681    1.6423681
-:EIG00786:       1.6481958    1.6481958    1.6483264    1.6490813    1.6505555
-:EIG00791:       1.6505555    1.6512831    1.6515676    1.6515676    1.6527580
-:EIG00796:       1.6533027    1.6533027    1.6538720    1.6538720    1.6553804
- 
-:EIG00801:       1.6591178    1.6599980    1.6599980    1.6614831    1.6614831
-:EIG00806:       1.6623682    1.6626426    1.6626426    1.6630223    1.6640590
-:EIG00811:       1.6640590    1.6647714    1.6648336    1.6648336    1.6679624
-:EIG00816:       1.6718893    1.6767627    1.6767627    1.6790382    1.6924211
-:EIG00821:       1.6969423    1.6977086    1.6977086    1.6979420    1.6979420
-:EIG00826:       1.6991485    1.6991485    1.7017439    1.7017439    1.7033111
-:EIG00831:       1.7047681    1.7240974    1.7255706    1.7255706    1.7259176
-:EIG00836:       1.7259176    1.7298220    1.7389378    1.7554906    1.7554906
-:EIG00841:       1.7555551    1.7562556    1.7562556    1.7578430    1.7578430
-:EIG00846:       1.7581818    1.7595680    1.7595680    1.7606014    1.7606014
- 
-:EIG00851:       1.7610616    1.7636569    1.7686540    1.7686540    1.7707164
-:EIG00856:       1.7716486    1.7716486    1.7745945    1.7759670    1.7759670
-:EIG00861:       1.7809761    1.7861980    1.7866486    1.7869966    1.7869966
-:EIG00866:       1.7870428    1.7870428    1.7880324    1.7887775    1.7887775
-:EIG00871:       1.7889409    1.7889409    1.7892069    1.7903642    1.7903642
-:EIG00876:       1.7942937    1.7942937    1.7952579    1.7952579    1.7966101
-:EIG00881:       1.7973788    1.8007651    1.8015053    1.8015053    1.8075454
-:EIG00886:       1.8121119    1.8288821    1.8289360    1.8289360    1.8296850
-:EIG00891:       1.8296850    1.8331493    1.8372145    1.8372145    1.8378429
-:EIG00896:       1.8392796    1.8392796    1.8448216    1.8448216    1.8454874
- 
-:EIG00901:       1.8490877    1.8527488    1.8527488    1.8584815    1.8623843
-:EIG00906:       1.8623843    1.8681548    1.8681548    1.8709365    1.8716384
-:EIG00911:       1.8716384    1.8716479    1.8727908    1.8727908    1.8815004
-:EIG00916:       1.8866685    1.8866685    1.8893645    1.8895291    1.8895291
-:EIG00921:       1.8937250    1.8960743    1.8960743    1.9015860    1.9015860
-:EIG00926:       1.9029723    1.9037831    1.9037831    1.9038069    1.9040427
-:EIG00931:       1.9040427    1.9052061    1.9065564    1.9110990    1.9111707
-:EIG00936:       1.9111707    1.9215627    1.9215627    1.9241823    1.9250051
-:EIG00941:       1.9251055    1.9251055    1.9256024    1.9256024    1.9280062
-:EIG00946:       1.9280062    1.9286071    1.9312827    1.9395437    1.9395437
- 
-:EIG00951:       1.9395915    1.9409522    1.9409522    1.9446191    1.9446191
-:EIG00956:       1.9460058    1.9472447    1.9472447    1.9474222    1.9489406
-:EIG00961:       1.9527807    1.9527807    1.9536924    1.9538643    1.9538643
-:EIG00966:       1.9561240    1.9561682    1.9561682    1.9573988    1.9576068
-:EIG00971:       1.9577412    1.9577412    1.9608991    1.9624167    1.9635934
-:EIG00976:       1.9635934    1.9654221    1.9657885    1.9657885    1.9677855
-:EIG00981:       1.9682358    1.9682358    1.9695306    1.9701086    1.9701086
-:EIG00986:       1.9705614    1.9711081    1.9711081    1.9741282    1.9741282
-:EIG00991:       1.9746514    1.9746514    1.9765184    1.9765184    1.9767367
-:EIG00996:       1.9816492    1.9818882    1.9888825    1.9888825    1.9920896
- 
-:EIG01001:       1.9962529    1.9962529    1.9978530    1.9978530    2.0090031
-:EIG01006:       2.0090031    2.0091383    2.0093907    2.0182828    2.0217183
-:EIG01011:       2.0217183    2.0224126    2.0225878    2.0230539    2.0230539
-:EIG01016:       2.0235931    2.0246323    2.0246323    2.0263406    2.0263406
-:EIG01021:       2.0350361    2.0452409    2.0452409    2.0466498    2.0476053
-:EIG01026:       2.0477281    2.0477281    2.0481222    2.0486408    2.0487023
-:EIG01031:       2.0487023    2.0507498    2.0507498    2.0516428    2.0530229
-:EIG01036:       2.0530229    2.0545577    2.0545577    2.0587723    2.0587723
-:EIG01041:       2.0589005    2.0611980    2.0612937    2.0612937    2.0625066
-:EIG01046:       2.0625066    2.0643742    2.0649858    2.0649911    2.0649911
- 
-:EIG01051:       2.0715277    2.0724426    2.0724426    2.0740198    2.0742518
-:EIG01056:       2.0742518    2.0922244    2.0934950    2.0934950    2.0970120
-:EIG01061:       2.0993151    2.0993151    2.1066766    2.1085402    2.1085402
-:EIG01066:       2.1093425    2.1102150    2.1102150    2.1104048    2.1111155
-:EIG01071:       2.1117125    2.1117125    2.1158435    2.1158435    2.1166315
-:EIG01076:       2.1170744    2.1170744    2.1174764    2.1174764    2.1181181
-:EIG01081:       2.1215219    2.1218643    2.1218643    2.1228428    2.1228428
-:EIG01086:       2.1232257    2.1276902    2.1400530    2.1400530    2.1504155
-:EIG01091:       2.1504155    2.1509802    2.1519076    2.1519076    2.1535815
-:EIG01096:       2.1538941    2.1539184    2.1568135    2.1568135    2.1589321
- 
-:EIG01101:       2.1589321    2.1597184    2.1620896    2.1620896    2.1626922
-:EIG01106:       2.1626922    2.1628218    2.1632243    2.1632243    2.1634653
-:EIG01111:       2.1636810    2.1650642    2.1650642    2.1655700    2.1655700
-:EIG01116:       2.1699827    2.1701970    2.1703697    2.1703697    2.1705115
-:EIG01121:       2.1723029    2.1723029    2.1757298    2.1763431    2.1763431
-:EIG01126:       2.1820641    2.1841325    2.1841325    2.1846658    2.1856783
-:EIG01131:       2.1858191    2.1863504    2.1863504    2.1864086    2.1864086
-:EIG01136:       2.1871557    2.1871557    2.1877867    2.1877867    2.1902720
-:EIG01141:       2.1909682    2.1930173    2.1930173    2.1981341    2.1999600
-:EIG01146:       2.2003244    2.2003244    2.2018440    2.2018440    2.2023344
- 
-:EIG01151:       2.2068017    2.2078884    2.2078884    2.2085832    2.2088627
-:EIG01156:       2.2088627    2.2090012    2.2090012    2.2099708    2.2099708
-:EIG01161:       2.2100911    2.2111465    2.2118254    2.2118254    2.2120238
-:EIG01166:       2.2127052    2.2137473    2.2137473    2.2149376    2.2167579
-:EIG01171:       2.2167579    2.2168602    2.2183217    2.2183217    2.2200413
-:EIG01176:       2.2203008    2.2203008    2.2206883    2.2206883    2.2210986
-:EIG01181:       2.2216381    2.2216381    2.2223281    2.2223281    2.2231728
-:EIG01186:       2.2247061    2.2252847    2.2252847    2.2286718    2.2308010
-:EIG01191:       2.2431742    2.2433116    2.2433116    2.2434247    2.2434247
-:EIG01196:       2.2446991    2.2448249    2.2448249    2.2488992    2.2488992
- 
-:EIG01201:       2.2497659    2.2526040    2.2526040    2.2543677    2.2557422
-:EIG01206:       2.2557422    2.2565851    2.2576602    2.2602986    2.2602986
-:EIG01211:       2.2717586    2.2717586    2.2723135    2.2738963    2.2738963
-:EIG01216:       2.2749805    2.2929453    2.3049855    2.3049855    2.3064980
-:EIG01221:       2.3103171    2.3103171    2.3369293    2.3410729    2.3410729
-:EIG01226:       2.3436517    2.3436517    2.3443446    2.3464570    2.3484355
-:EIG01231:       2.3489626    2.3489626    2.3510787    2.3510877    2.3510877
-:EIG01236:       2.3546745    2.3559649    2.3559649    2.3565782    2.3565782
-:EIG01241:       2.3608781    2.3788793    2.3788793    2.3793088    2.3810166
-:EIG01246:       2.3810166    2.3867885    2.3946743    2.3947983    2.3947983
- 
-:EIG01251:       2.3954788    2.3954788    2.3969078    2.3969078    2.3982054
-:EIG01256:       2.3984362    2.3985204    2.3991804    2.3991804    2.3996150
-:EIG01261:       2.3996918    2.3996918    2.4020748    2.4020748    2.4045890
-:EIG01266:       2.4045890    2.4098978    2.4098978    2.4100366    2.4127768
-:EIG01271:       2.4129773    2.4129773    2.4132816    2.4135059    2.4135059
-:EIG01276:       2.4143389    2.4160904    2.4160904    2.4165625    2.4177720
-:EIG01281:       2.4179112    2.4179112    2.4186366    2.4186366    2.4198838
-:EIG01286:       2.4198838    2.4203334    2.4208113    2.4208113    2.4215994
-:EIG01291:       2.4215994    2.4231349    2.4243900    2.4278316    2.4278316
-:EIG01296:       2.4318138    2.4360297    2.4399739    2.4403499    2.4403499
- 
-:EIG01301:       2.4409658    2.4422598    2.4422598    2.4424495    2.4424495
-:EIG01306:       2.4431131    2.4431131    2.4449432    2.4510225    2.4510225
-:EIG01311:       2.4520956    2.4522382    2.4522382    2.4541660    2.4558437
-:EIG01316:       2.4558437    2.4606310    2.4619714    2.4620454    2.4620454
-:EIG01321:       2.4671913    2.4679195    2.4679195    2.4689833    2.4689833
-:EIG01326:       2.4696609    2.4713118    2.4713118    2.4725329    2.4729418
-:EIG01331:       2.4729418    2.4752104    2.4752104    2.4780541    2.4804888
-:EIG01336:       2.4830545    2.4830545    2.4838880    2.4889394    2.4906431
-:EIG01341:       2.4906431    2.4912357    2.4912357    2.4971560
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454877   -0.398934  2.00000000
-:BAN00090:  90   -0.437550   -0.396875  2.00000000
-:BAN00091:  91   -0.433536   -0.390936  2.00000000
-:BAN00092:  92   -0.395708   -0.369694  2.00000000
-:BAN00093:  93   -0.383145   -0.307564  2.00000000
-:BAN00094:  94   -0.382618   -0.307564  2.00000000
-:BAN00095:  95   -0.375950   -0.307245  2.00000000
-:BAN00096:  96   -0.340183   -0.299891  2.00000000
-:BAN00097:  97   -0.305800   -0.268393  2.00000000
-:BAN00098:  98   -0.221706   -0.204564  1.90012071
-:BAN00099:  99   -0.204960   -0.193206  0.09987928
-:BAN00100: 100   -0.197380   -0.193206  0.00000000
-:BAN00101: 101   -0.156386   -0.100077  0.00000000
-:BAN00102: 102   -0.099430   -0.071641  0.00000000
-:BAN00103: 103   -0.098581   -0.058618  0.00000000
-:BAN00104: 104   -0.090762   -0.043054  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2049204415
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.815876
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1370 0.0207 0.0030 0.3772 0.4868 0.2728 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6546 -1.1786    1.1370 -0.6464    0.0207 -0.8169    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18240    -5.25296     5.07058       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969004
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2802    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8344
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52691    -0.52642    -2.53482     4.06173       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970788
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4586 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2906 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44000    -0.12030    -2.64073     4.08070       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981091
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20843    -0.19376    -2.29661     4.50505       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982160
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3016 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41924    -2.11241    -2.30683       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993901
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3124 -0.7125    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75518    -1.46739    -2.28778       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987629
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60835    -2.31249    -2.29587       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982342
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71996    -2.28899    -2.43098       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984366
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45145    -2.29203    -2.15944       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983951
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7540    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62104    -2.30575    -2.31528       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982949
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70370    -2.31810    -2.38560       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986374
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3058 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19076    -0.05252    -2.21513     4.40587       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988258
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7055    0.0307 -0.7479    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.178939      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.877717654
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.584233635      0.000000000      0.000000000    162.584233635
-
-:1S 001: 1S                 -19.801216908 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.108841055      2.302539951     20.982885418      0.000000000
-
-:1S 002: 1S                 -19.739603128 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.403618665    -35.155482043     -4.184291686      0.000000000
-
-:1S 003: 1S                 -19.734644842 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.671841233     -0.956161507     13.638364927      0.000000000
-
-:1S 004: 1S                 -19.721540102 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.139223601      0.000000000      0.000000000     -5.139223601
-
-:1S 005: 1S                 -19.719944105 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.587071947      0.000000000      0.000000000    -13.587071947
-
-:1S 006: 1S                 -19.705247855 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.359360629      0.000000000      0.000000000      1.359360629
-
-:1S 007: 1S                 -19.720615442 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.317495432      0.000000000      0.000000000      6.317495432
-
-:1S 008: 1S                 -19.714722290 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.547063577      0.000000000      0.000000000     -6.547063577
-
-:1S 009: 1S                 -19.718090862 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.350231843      0.000000000      0.000000000     -0.350231843
-
-:1S 010: 1S                 -19.718105796 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.464339151      0.000000000      0.000000000     -4.464339151
-
-:1S 011: 1S                 -19.711773198 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.274346531     -3.247835484     -4.155754564      0.000000000
-
-:1S 012: 1S                 -19.710616489 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700918044 Ry
-:CINT Core integral, Spin Up atom    1      1.99975931
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.754785        0.000000      122.811001      127.565786
-:RTO002:   2        4.608855        0.000000      122.765154      127.374009
-:RTO003:   3        4.608271        0.000000      122.763677      127.371948
-:RTO004:   4        4.606784        0.000000      122.759028      127.365812
-:RTO005:   5        4.605037        0.000000      122.758782      127.363819
-:RTO006:   6        4.605812        0.000000      122.752300      127.358112
-:RTO007:   7        4.610152        0.000000      122.755713      127.365865
-:RTO008:   8        4.610606        0.000000      122.758549      127.369155
-:RTO009:   9        4.604186        0.000000      122.757786      127.361972
-:RTO010:  10        4.607974        0.000000      122.757645      127.365619
-:RTO011:  11        4.610064        0.000000      122.758162      127.368226
-:RTO012:  12        4.601903        0.000000      122.756906      127.358809
-:RTO013:  13        4.590514        0.000000      122.756819      127.347333
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4286706
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8156348
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687594
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705422
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808449
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9819139
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936528
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873831
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820958
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9841203
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837071
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827038
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9861286
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9880100
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333581
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217669
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693168
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704460
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808171
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813036
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928116
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872454
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819474
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834280
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835689
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825651
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853779
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869842
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0073825
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006661
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001932
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000704
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007367
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0010121
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001626
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001729
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008291
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001617
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001615
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008978
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012268
-
-:DIS  :  CHARGE DISTANCE       ( 0.0073825 for atom    1 spin 1)      0.0008990
-:BIG check (qbig,qrms,qtot)    0.246D-02   0.135D-02   0.899D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          28        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70136 DISTAN  1.121E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33952 DISTAN  3.816E-02 % 
- Step History
- 1  1.6327E-01  1.0452E+00  7.2854E-03  1.0000E+00
- 2  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 3  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 4  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 5  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 6  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 7  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 8  1.6102E-01  9.8235E-01  6.6489E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   20
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   6.518978E-01   0.000000E+00   3.065287E-01   7.963873E+00   8.622796E+00   0.000000E+00
-   2   9.668323E-03   0.000000E+00   1.675716E-02   3.023566E-02   3.765669E-02   0.000000E+00
-   3   7.837921E-04   0.000000E+00   1.443661E-02   5.888091E-03   1.898954E-03   0.000000E+00
-   4   7.546857E-07   0.000000E+00   2.690217E-01   1.573530E-06  -2.627132E-06   0.000000E+00
-   5   1.036782E-08   0.000000E+00   1.355337E-02   8.870243E-07   1.877782E-06   0.000000E+00
-   6   6.018934E-08   4.248781E-08   1.273689E-02   2.036418E-07   4.833451E-07   0.000000E+00
-   7   6.018934E-08  -4.248781E-08   1.717450E-02   8.462077E-08   9.205851E-08   4.654278E-08
-   8   2.530357E-07   0.000000E+00   1.214217E-02   4.336193E-08   9.205851E-08  -4.654278E-08
- 
-:INFO : <Y>/<S>   0.584D+01  0.122D+02
-:INFO :   Ratio Explained   5.056E-07
-Expected diagonalization  1.8128E-07  2.5000E-04
-:INFO :  Singular value   8.676E+00 Weight   1.000E+00 Projections  -2.538E-04 -2.571E-02
-:INFO :  Singular value   3.761E-02 Weight   1.000E+00 Projections   1.333E-02 -9.862E-03
-:INFO :  Singular value   1.896E-03 Weight   9.829E-01 Projections   1.260E-02 -1.708E-02
-:INFO :  Singular value   5.847E-06 Weight   5.466E-04 Projections  -5.438E-03 -1.046E-04
-:INFO :  Singular value   1.042E-06 Weight   1.737E-05 Projections   1.291E-02 -4.812E-06
-:INFO :  Singular value   4.901E-07 Weight   3.844E-06 Projections   1.301E-02  1.651E-06
-:INFO :  Singular value   1.111E-07 Weight   1.974E-07 Projections   1.341E-02 -2.607E-08
-:INFO :  Singular value   7.624E-08 Weight   9.301E-08 Projections   1.296E-02 -1.276E-08
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     3.74  3.130E-01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.25  5.580E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.159D+00  0.200D+00  0.199D+02  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.027 PRED 0.007 NEXT 0.008 COND 1.08E+00
-:INFOA :   Angle     MSEC  to MSR1 Full     152.41
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 4.084E-04 |PRATT|= 5.133E-02 ANGLE= 136.4 DEGREES
-:DIRQ :  |MSR1|= 4.133E-04 |PRATT|= 5.129E-02 ANGLE= 144.7 DEGREES
-:DIR  :  |MSR1|= 5.811E-04 |PRATT|= 7.256E-02 ANGLE= 140.4 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4331009
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217847
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693225
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704520
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808206
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813086
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928157
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872494
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819515
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834320
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835734
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825672
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853824
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869866
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707540
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.492          0.000          0.000        -25.492 partial forces
-:FOR002:   2.ATOM         50.634        -50.433          4.510          0.000 partial forces
-:FOR003:   3.ATOM         10.744         -0.038         10.744          0.000 partial forces
-:FOR004:   4.ATOM          6.459         -5.339         -3.636          0.000 partial forces
-:FOR005:   5.ATOM          3.991          0.000          0.000          3.991 partial forces
-:FOR006:   6.ATOM         34.481          0.000          0.000         34.481 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.050          0.000          0.000         -9.050 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.713          0.000          0.000          0.713 partial forces
-:FOR011:  11.ATOM          1.813          0.000          0.000          1.813 partial forces
-:FOR012:  12.ATOM          3.335          1.847          2.777          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.746         22.077          0.000 partial forces
-:FCA002:   2.ATOM                       -50.433          4.510          0.000 partial forces
-:FCA003:   3.ATOM                        -0.038         10.744          0.000 partial forces
-:FCA004:   4.ATOM                        -5.339         -3.636          0.000 partial forces
-:FCA005:   5.ATOM                         1.996          3.457          0.000 partial forces
-:FCA006:   6.ATOM                        17.241         29.862          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.525         -7.838          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.357          0.618          0.000 partial forces
-:FCA011:  11.ATOM                         1.813          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.847          2.777          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.717671951    14.717671951     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.235248370   -24.607239357     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.044393635    10.722074957     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.164662826    -6.717876591     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.304421627     4.608843254     0.000000000 partial forces
-:FGL006:   6.ATOM                19.907766511    39.815533022     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.091990256    -1.545995128     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.225161930   -10.450323859     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.551302836     2.775651418     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.411862205     0.823724409     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.093202856     1.046601428     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.133240836     3.843248570     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE030: 30. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11495E+01
-:EFG001:                        EFG         =     4.74617   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11030     0.19263
-                               V22  TOT/SRF=     1.26015    -1.00252
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11293    0.00000    0.00000       -1.11293    0.00000    0.00000
-              0.00000   -3.63324    0.00000        0.00000   -3.63324    0.00000
-              0.00000    0.00000    4.74617        0.00000    0.00000    4.74617
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53102
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22402   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92606    -1.05246
-                               V22  TOT/SRF=     0.36920    -0.09769
-                               V22M TOT/SRF=    -0.54300    -0.04456
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74281   -0.54300    0.00000       -0.45538    0.00000    0.00000
-             -0.54300   -1.48121    0.00000        0.00000   -1.76864    0.00000
-              0.00000    0.00000    2.22402        0.00000    0.00000    2.22402
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5293  0.0000
-                                     -0.5293  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59049
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31279   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00294    -1.00554
-                               V22  TOT/SRF=     0.54225    -0.00460
-                               V22M TOT/SRF=    -0.09184     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61415   -0.09184    0.00000       -0.60642    0.00000    0.00000
-             -0.09184   -1.69865    0.00000        0.00000   -1.70637    0.00000
-              0.00000    0.00000    2.31279        0.00000    0.00000    2.31279
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0841  0.0000
-                                     -0.0841  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47559
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70019   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33843    -0.99697
-                               V22  TOT/SRF=     0.03105    -0.01044
-                               V22M TOT/SRF=    -0.18084    -0.00025
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18084    0.00000       -1.16661    0.00000    0.00000
-             -0.18084   -1.38114    0.00000        0.00000   -1.53358    0.00000
-              0.00000    0.00000    2.70019        0.00000    0.00000    2.70019
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8429  0.0000
-                                     -0.8429  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13591
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63577   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21741     0.50197
-                               V22  TOT/SRF=     1.93289    -0.86196
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63577    0.00000    0.00000        2.63577    0.00000    0.00000
-              0.00000   -1.23002    0.00000        0.00000   -1.23002    0.00000
-              0.00000    0.00000   -1.40575        0.00000    0.00000   -1.40575
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06667
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90758   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16124     0.53926
-                               V22  TOT/SRF=     1.23713    -0.95258
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90758    0.00000    0.00000        1.90758    0.00000    0.00000
-              0.00000   -0.56669    0.00000        0.00000   -0.56669    0.00000
-              0.00000    0.00000   -1.34089        0.00000    0.00000   -1.34089
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40586
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77902   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21801     0.48677
-                               V22  TOT/SRF=     2.07579    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77902    0.00000    0.00000        2.77902    0.00000    0.00000
-              0.00000   -1.37257    0.00000        0.00000   -1.37257    0.00000
-              0.00000    0.00000   -1.40644        0.00000    0.00000   -1.40644
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01219
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91593   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30532     0.50415
-                               V22  TOT/SRF=     2.16230    -0.84692
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91593    0.00000    0.00000        2.91593    0.00000    0.00000
-              0.00000   -1.40868    0.00000        0.00000   -1.40868    0.00000
-              0.00000    0.00000   -1.50725        0.00000    0.00000   -1.50725
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03380
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66466   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09840     0.50139
-                               V22  TOT/SRF=     2.03050    -0.86342
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66466    0.00000    0.00000        2.66466    0.00000    0.00000
-              0.00000   -1.39634    0.00000        0.00000   -1.39634    0.00000
-              0.00000    0.00000   -1.26832        0.00000    0.00000   -1.26832
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04804
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81641   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22258     0.49600
-                               V22  TOT/SRF=     2.11055    -0.85696
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81641    0.00000    0.00000        2.81641    0.00000    0.00000
-              0.00000   -1.40470    0.00000        0.00000   -1.40470    0.00000
-              0.00000    0.00000   -1.41171        0.00000    0.00000   -1.41171
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90246   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29100     0.48538
-                               V22  TOT/SRF=     2.15709    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90246    0.00000    0.00000        2.90246    0.00000    0.00000
-              0.00000   -1.41173    0.00000        0.00000   -1.41173    0.00000
-              0.00000    0.00000   -1.49072        0.00000    0.00000   -1.49072
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02721
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61342   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26329    -1.00623
-                               V22  TOT/SRF=     0.02292     0.01016
-                               V22M TOT/SRF=    -0.04262     0.00487
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28379   -0.04262    0.00000       -1.25832    0.00000    0.00000
-             -0.04262   -1.32963    0.00000        0.00000   -1.35510    0.00000
-              0.00000    0.00000    2.61342        0.00000    0.00000    2.61342
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03703
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38597   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06631    -1.02349
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19298    0.00000    0.00000       -1.19298    0.00000    0.00000
-              0.00000   -1.19298    0.00000        0.00000   -1.19298    0.00000
-              0.00000    0.00000    2.38597        0.00000    0.00000    2.38597
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    187.936261611      0.000000000      0.000000000   -187.936261611
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.222594164    -52.722286249    -16.428494723      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.131082336     35.090556569     14.920867261      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.799799218     -4.374187798    -17.253965727      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.123097387      0.000000000      0.000000000      9.123097387
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.044838900      0.000000000      0.000000000     48.044838900
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.035712896      0.000000000      0.000000000     -4.035712896
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.373896240      0.000000000      0.000000000    -15.373896240
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.351113124      0.000000000      0.000000000     11.351113124
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.075799154      0.000000000      0.000000000      1.075799154
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.274732605      0.000000000      0.000000000      6.274732605
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.607018477      5.096741428      6.935704282      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708635E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708635E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904774E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904774E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906731E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906731E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866793E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866793E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893856E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893856E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146102E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146102E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893030E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893030E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884342E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884342E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912181E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912181E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889867E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889867E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887250E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887250E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955123E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955123E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977128E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977128E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21377310   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69365   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83338  -2.69365  -1.13972 v5,v5c,v5x  -0.00923   0.12968  -0.13891
-:VZERY:v0,v0c,v0x  -0.17554   0.00000  -0.17554 v5,v5c,v5x  -0.17554   0.00000  -0.17554
-:VZERX:v0,v0c,v0x  -0.27540  -0.08305  -0.19235 v5,v5c,v5x  -0.12034   0.04148  -0.16182
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642668   -1.6011248   -1.6011248   -1.5965049   -1.5965049
-:EIG00006:      -1.5955218   -1.5630005   -1.4624667   -1.4616404   -1.4616404
-:EIG00011:      -1.4551391   -1.4551391   -1.4313786   -1.3947571   -1.3947571
-:EIG00016:      -1.3932384   -1.3867948   -1.3867948   -1.3283779   -1.2343856
-:EIG00021:      -1.2327806   -1.2327806   -1.2292068   -1.2292068   -1.1865972
-:EIG00026:      -1.1573171   -1.1570939   -1.1570939   -1.1370768   -1.1370768
-:EIG00031:      -1.0990308   -1.0580042   -1.0569342   -1.0569342   -1.0364320
-:EIG00036:      -1.0364320   -0.9591281   -0.8804731   -0.8804731   -0.8804004
-:EIG00041:      -0.8739241   -0.8739241   -0.8673649   -0.8658206   -0.8631819
-:EIG00046:      -0.8631819   -0.8283007   -0.8283007   -0.7741633   -0.7624614
- 
-:EIG00051:      -0.7586803   -0.7568353   -0.7568353   -0.7294177   -0.7294177
-:EIG00056:      -0.7132004   -0.6843978   -0.6843978   -0.6806223   -0.6806223
-:EIG00061:      -0.6804242   -0.6698057   -0.6688262   -0.6688262   -0.6653746
-:EIG00066:      -0.6653746   -0.6652929   -0.6650258   -0.6625947   -0.6625947
-:EIG00071:      -0.6467063   -0.5840017   -0.5840017   -0.5426832   -0.5360804
-:EIG00076:      -0.5360804   -0.5323391   -0.5256619   -0.5245063   -0.5245063
-:EIG00081:      -0.5217463   -0.5217463   -0.5115998   -0.4979053   -0.4566734
-:EIG00086:      -0.4566734   -0.4563163   -0.4548749   -0.4548749   -0.4335347
-:EIG00091:      -0.4335347   -0.3957029   -0.3075639   -0.3075639   -0.3072430
-:EIG00096:      -0.3057982   -0.3057982   -0.2210207   -0.1931618   -0.1931618
- 
-:EIG00101:      -0.1000750   -0.0985819   -0.0985819   -0.0907586   -0.0907586
-:EIG00106:      -0.0374191    0.0420706    0.0420706    0.0468412    0.0489722
-:EIG00111:       0.0525236    0.0525236    0.1019560    0.1090066    0.1092530
-:EIG00116:       0.1410940    0.1411257    0.1411257    0.1441382    0.1441382
-:EIG00121:       0.1535318    0.1722819    0.1792948    0.1792948    0.1855856
-:EIG00126:       0.1855856    0.1885748    0.1976815    0.1983914    0.1983914
-:EIG00131:       0.2001567    0.2001567    0.2011973    0.2038824    0.2063768
-:EIG00136:       0.2063768    0.2067125    0.2067125    0.2086548    0.2133681
-:EIG00141:       0.2819833    0.2824719    0.2844169    0.2844169    0.2850798
-:EIG00146:       0.2850798    0.3069169    0.3077954    0.3077954    0.3099063
- 
-:EIG00151:       0.3099063    0.3130389    0.3251813    0.3307887    0.3313939
-:EIG00156:       0.3313939    0.3332516    0.3332516    0.3383289    0.3393303
-:EIG00161:       0.3393303    0.3402138    0.3431091    0.3466233    0.3466233
-:EIG00166:       0.3669724    0.3869654    0.3893326    0.3893326    0.3893844
-:EIG00171:       0.3897300    0.3897300    0.3927687    0.3994957    0.3994957
-:EIG00176:       0.4006964    0.4006964    0.4010415    0.4022701    0.4059471
-:EIG00181:       0.4059471    0.4065079    0.4100346    0.4100346    0.4248023
-:EIG00186:       0.4263355    0.4263355    0.4281453    0.4281453    0.4285825
-:EIG00191:       0.4338544    0.4338544    0.4344267    0.4344267    0.4347328
-:EIG00196:       0.4389462    0.4419934    0.4501683    0.4501683    0.4618753
- 
-:EIG00201:       0.4618753    0.4654970    0.4654970    0.4656112    0.4730188
-:EIG00206:       0.4730188    0.4738445    0.4738445    0.4740849    0.4743715
-:EIG00211:       0.4810783    0.4824840    0.4824840    0.4849626    0.4849626
-:EIG00216:       0.4875700    0.4875914    0.4875914    0.4880210    0.4880210
-:EIG00221:       0.4882248    0.4885405    0.4958921    0.4972819    0.4972819
-:EIG00226:       0.4987700    0.4987700    0.4990298    0.5005735    0.5005735
-:EIG00231:       0.5017701    0.5023179    0.5023179    0.5062767    0.5571578
-:EIG00236:       0.5691946    0.5712438    0.5712438    0.5714429    0.5719957
-:EIG00241:       0.5719957    0.5939537    0.5969675    0.5972568    0.5972568
-:EIG00246:       0.5987469    0.5987469    0.5996945    0.6014171    0.6014171
- 
-:EIG00251:       0.6051849    0.6051849    0.6056629    0.6067279    0.6070735
-:EIG00256:       0.6184862    0.6184862    0.6191440    0.6193071    0.6193155
-:EIG00261:       0.6193155    0.6241594    0.6265190    0.6265190    0.6307637
-:EIG00266:       0.6312183    0.6312183    0.6325569    0.6358266    0.6358266
-:EIG00271:       0.6462949    0.6473823    0.6473823    0.6507593    0.6507593
-:EIG00276:       0.6510662    0.6522088    0.6522088    0.6664389    0.6746627
-:EIG00281:       0.6746627    0.6750386    0.6750386    0.6756223    0.6756977
-:EIG00286:       0.6818973    0.6870619    0.6870619    0.6882130    0.6882130
-:EIG00291:       0.6890408    0.6895901    0.6895901    0.6921135    0.6935059
-:EIG00296:       0.6935059    0.6956917    0.7000870    0.7002220    0.7007869
- 
-:EIG00301:       0.7012317    0.7012317    0.7022469    0.7022469    0.7060370
-:EIG00306:       0.7122464    0.7132267    0.7132267    0.7143993    0.7143993
-:EIG00311:       0.7144121    0.7173418    0.7173418    0.7176308    0.7181555
-:EIG00316:       0.7181555    0.7185233    0.7185233    0.7246366    0.7670165
-:EIG00321:       0.7676053    0.7676053    0.7685368    0.7689714    0.7689714
-:EIG00326:       0.7747854    0.7750999    0.7768485    0.7768485    0.7781406
-:EIG00331:       0.7781406    0.7785008    0.7846792    0.7868133    0.7875720
-:EIG00336:       0.7875720    0.7876783    0.7876783    0.7885696    0.7885696
-:EIG00341:       0.7888698    0.7893032    0.7894068    0.7894068    0.7998820
-:EIG00346:       0.8075872    0.8082052    0.8082052    0.8086249    0.8086249
- 
-:EIG00351:       0.8097413    0.8097413    0.8097778    0.8100243    0.8112447
-:EIG00356:       0.8112447    0.8145691    0.8145691    0.8365751    0.8549447
-:EIG00361:       0.8588334    0.8588334    0.8625841    0.8625841    0.8631622
-:EIG00366:       0.8633542    0.8634051    0.8634051    0.8650429    0.8650429
-:EIG00371:       0.8691103    0.8691103    0.8694019    0.8719309    0.8758428
-:EIG00376:       0.8758428    0.8768163    0.8768163    0.8778678    0.8778786
-:EIG00381:       0.8782834    0.8800388    0.8804948    0.8804948    0.8822447
-:EIG00386:       0.8825347    0.8825347    0.9019401    0.9019401    0.9027020
-:EIG00391:       0.9027020    0.9030045    0.9030045    0.9035987    0.9038055
-:EIG00396:       0.9046262    0.9051694    0.9051694    0.9070925    0.9075562
- 
-:EIG00401:       0.9085642    0.9085642    0.9109000    0.9109000    0.9114160
-:EIG00406:       0.9208934    0.9208934    0.9222914    0.9275709    0.9275709
-:EIG00411:       0.9282510    0.9290333    0.9290333    0.9513475    0.9574846
-:EIG00416:       0.9574846    0.9582765    0.9582959    0.9587132    0.9587132
-:EIG00421:       0.9603877    0.9603877    0.9630896    0.9698781    0.9698781
-:EIG00426:       0.9800954    0.9803353    0.9803353    0.9807405    0.9831580
-:EIG00431:       0.9831580    0.9936217    0.9953015    0.9962761    0.9962761
-:EIG00436:       0.9963415    0.9974217    0.9974217    0.9979229    0.9994373
-:EIG00441:       0.9994373    1.0016788    1.0016788    1.0039198    1.0113902
-:EIG00446:       1.0113902    1.0115479    1.0134039    1.0134039    1.0163426
- 
-:EIG00451:       1.0220731    1.0220731    1.0240171    1.0269719    1.0325558
-:EIG00456:       1.0325558    1.0330839    1.0330839    1.0350423    1.0350423
-:EIG00461:       1.0353988    1.0369889    1.0370719    1.0409858    1.0409858
-:EIG00466:       1.0464719    1.0464719    1.0496624    1.0579439    1.0609761
-:EIG00471:       1.0611519    1.0611519    1.0623261    1.0623261    1.0643064
-:EIG00476:       1.0643568    1.0643568    1.0712843    1.0712843    1.0804258
-:EIG00481:       1.0975268    1.1297383    1.1298174    1.1298174    1.1339640
-:EIG00486:       1.1339640    1.1493235    1.1526704    1.1526704    1.1557817
-:EIG00491:       1.1562609    1.1562609    1.1572713    1.1584300    1.1584300
-:EIG00496:       1.1594256    1.1594256    1.1663053    1.1755229    1.1820954
- 
-:EIG00501:       1.1840466    1.1840466    1.1845506    1.1848877    1.1848877
-:EIG00506:       1.1887423    1.1937388    1.1996723    1.1996723    1.2015070
-:EIG00511:       1.2039225    1.2039225    1.2081363    1.2081363    1.2093137
-:EIG00516:       1.2093137    1.2094107    1.2119286    1.2123334    1.2131637
-:EIG00521:       1.2131637    1.2146606    1.2146606    1.2146699    1.2150977
-:EIG00526:       1.2150977    1.2165322    1.2165322    1.2184038    1.2231836
-:EIG00531:       1.2231836    1.2237214    1.2239646    1.2272880    1.2273286
-:EIG00536:       1.2273286    1.2286226    1.2286226    1.2310535    1.2378304
-:EIG00541:       1.2378304    1.2391415    1.2401709    1.2404059    1.2404214
-:EIG00546:       1.2404214    1.2410680    1.2410680    1.2412146    1.2412146
- 
-:EIG00551:       1.2416701    1.2431594    1.2433185    1.2433185    1.2508308
-:EIG00556:       1.2508308    1.2544865    1.2588494    1.2713937    1.2713937
-:EIG00561:       1.2730028    1.2739277    1.2739277    1.2775107    1.2779448
-:EIG00566:       1.2779448    1.2798718    1.2806725    1.2806725    1.2821144
-:EIG00571:       1.2948630    1.2958409    1.2973692    1.2973692    1.2998398
-:EIG00576:       1.2998398    1.3016626    1.3016626    1.3037548    1.3154921
-:EIG00581:       1.3159697    1.3159697    1.3170669    1.3197080    1.3197080
-:EIG00586:       1.3226316    1.3226316    1.3241873    1.3241873    1.3248940
-:EIG00591:       1.3263231    1.3270403    1.3270403    1.3311442    1.3342022
-:EIG00596:       1.3361222    1.3361222    1.3477722    1.3481835    1.3481958
- 
-:EIG00601:       1.3481958    1.3488531    1.3488531    1.3496178    1.3496178
-:EIG00606:       1.3501103    1.3501103    1.3507859    1.3507859    1.3511911
-:EIG00611:       1.3584278    1.3584278    1.3589441    1.3607073    1.3622455
-:EIG00616:       1.3622455    1.3631839    1.3646060    1.3707189    1.3707189
-:EIG00621:       1.3710384    1.3720072    1.3720072    1.3731187    1.3731187
-:EIG00626:       1.3739588    1.3758539    1.3758539    1.3764276    1.3768639
-:EIG00631:       1.3783238    1.3783238    1.3792497    1.3818704    1.3819274
-:EIG00636:       1.3819274    1.3839858    1.3839858    1.3845832    1.3846504
-:EIG00641:       1.3846504    1.3848606    1.3848606    1.3850377    1.3904095
-:EIG00646:       1.3963888    1.3963888    1.3969678    1.4167054    1.4171386
- 
-:EIG00651:       1.4171386    1.4173758    1.4201124    1.4264797    1.4264797
-:EIG00656:       1.4273916    1.4273916    1.4320806    1.4320806    1.4327189
-:EIG00661:       1.4346158    1.4346158    1.4351835    1.4351835    1.4357086
-:EIG00666:       1.4369738    1.4373749    1.4421909    1.4445078    1.4445078
-:EIG00671:       1.4473220    1.4509109    1.4509109    1.4513994    1.4513994
-:EIG00676:       1.4530142    1.4530142    1.4530914    1.4618804    1.4618804
-:EIG00681:       1.4628557    1.4650903    1.4696842    1.4696842    1.4719871
-:EIG00686:       1.4735133    1.4735133    1.4739362    1.4739362    1.4742088
-:EIG00691:       1.4754036    1.4800761    1.4800761    1.4805627    1.4900328
-:EIG00696:       1.4904962    1.4904962    1.4924371    1.4924371    1.4963138
- 
-:EIG00701:       1.4963138    1.4964404    1.4984523    1.5022172    1.5022172
-:EIG00706:       1.5041762    1.5041762    1.5044069    1.5049707    1.5056291
-:EIG00711:       1.5056291    1.5066545    1.5066545    1.5067620    1.5071320
-:EIG00716:       1.5071320    1.5073086    1.5245068    1.5245068    1.5256780
-:EIG00721:       1.5261281    1.5261439    1.5261439    1.5277028    1.5277028
-:EIG00726:       1.5301483    1.5416281    1.5416281    1.5426306    1.5473409
-:EIG00731:       1.5550013    1.5550013    1.5552355    1.5566129    1.5566129
-:EIG00736:       1.5582270    1.5591951    1.5692767    1.5692767    1.5725672
-:EIG00741:       1.5725672    1.5748441    1.5748441    1.5761987    1.5769369
-:EIG00746:       1.5769369    1.5771105    1.5776041    1.5776041    1.5776459
- 
-:EIG00751:       1.5819800    1.5829728    1.5844129    1.5844129    1.5845116
-:EIG00756:       1.5860362    1.5860362    1.5886903    1.5964806    1.6006252
-:EIG00761:       1.6006252    1.6037932    1.6037932    1.6039425    1.6051093
-:EIG00766:       1.6051093    1.6051803    1.6066316    1.6090497    1.6090497
-:EIG00771:       1.6098379    1.6098379    1.6106867    1.6166572    1.6182729
-:EIG00776:       1.6182729    1.6292417    1.6348917    1.6348917    1.6392673
-:EIG00781:       1.6392673    1.6399621    1.6400222    1.6422683    1.6422683
-:EIG00786:       1.6481748    1.6481748    1.6482870    1.6490866    1.6505485
-:EIG00791:       1.6505485    1.6512550    1.6515428    1.6515428    1.6526920
-:EIG00796:       1.6532296    1.6532296    1.6538722    1.6538722    1.6553220
- 
-:EIG00801:       1.6590017    1.6599600    1.6599600    1.6614178    1.6614178
-:EIG00806:       1.6622962    1.6626249    1.6626249    1.6630131    1.6640354
-:EIG00811:       1.6640354    1.6647330    1.6647918    1.6647918    1.6679467
-:EIG00816:       1.6718877    1.6767570    1.6767570    1.6790119    1.6924166
-:EIG00821:       1.6966840    1.6977032    1.6977032    1.6978085    1.6978085
-:EIG00826:       1.6990797    1.6990797    1.7017454    1.7017454    1.7033096
-:EIG00831:       1.7046907    1.7240938    1.7255300    1.7255300    1.7258857
-:EIG00836:       1.7258857    1.7298053    1.7388944    1.7554811    1.7554969
-:EIG00841:       1.7554969    1.7562043    1.7562043    1.7578830    1.7578830
-:EIG00846:       1.7581478    1.7595171    1.7595171    1.7605737    1.7605737
- 
-:EIG00851:       1.7609609    1.7636202    1.7686368    1.7686368    1.7707016
-:EIG00856:       1.7716303    1.7716303    1.7745749    1.7759067    1.7759067
-:EIG00861:       1.7808734    1.7861747    1.7866022    1.7869389    1.7869389
-:EIG00866:       1.7869925    1.7869925    1.7880009    1.7887466    1.7887466
-:EIG00871:       1.7889462    1.7889462    1.7890555    1.7903152    1.7903152
-:EIG00876:       1.7942603    1.7942603    1.7952472    1.7952472    1.7965449
-:EIG00881:       1.7974026    1.8008765    1.8014574    1.8014574    1.8074955
-:EIG00886:       1.8120122    1.8289047    1.8289047    1.8289068    1.8296580
-:EIG00891:       1.8296580    1.8331335    1.8372209    1.8372209    1.8378626
-:EIG00896:       1.8392819    1.8392819    1.8448194    1.8448194    1.8454857
- 
-:EIG00901:       1.8490894    1.8527523    1.8527523    1.8583948    1.8623817
-:EIG00906:       1.8623817    1.8681458    1.8681458    1.8709300    1.8716383
-:EIG00911:       1.8716383    1.8716390    1.8727686    1.8727686    1.8814815
-:EIG00916:       1.8866710    1.8866710    1.8893522    1.8895256    1.8895256
-:EIG00921:       1.8934858    1.8960256    1.8960256    1.9015811    1.9015811
-:EIG00926:       1.9029777    1.9036401    1.9036401    1.9038049    1.9040293
-:EIG00931:       1.9040293    1.9050581    1.9065276    1.9108944    1.9110764
-:EIG00936:       1.9110764    1.9215495    1.9215495    1.9241367    1.9249773
-:EIG00941:       1.9250996    1.9250996    1.9256120    1.9256120    1.9280118
-:EIG00946:       1.9280118    1.9285952    1.9312529    1.9395411    1.9395411
- 
-:EIG00951:       1.9395753    1.9409499    1.9409499    1.9445696    1.9445696
-:EIG00956:       1.9459704    1.9472233    1.9472233    1.9474132    1.9488614
-:EIG00961:       1.9527176    1.9527176    1.9536182    1.9537154    1.9537154
-:EIG00966:       1.9560800    1.9560941    1.9560941    1.9573268    1.9575999
-:EIG00971:       1.9577190    1.9577190    1.9607037    1.9623166    1.9635350
-:EIG00976:       1.9635350    1.9653309    1.9657376    1.9657376    1.9677551
-:EIG00981:       1.9681588    1.9681588    1.9694307    1.9700853    1.9700853
-:EIG00986:       1.9705313    1.9709848    1.9709848    1.9740983    1.9740983
-:EIG00991:       1.9745677    1.9745677    1.9764457    1.9764457    1.9767432
-:EIG00996:       1.9814997    1.9817953    1.9888593    1.9888593    1.9920577
- 
-:EIG01001:       1.9962206    1.9962206    1.9978376    1.9978376    2.0090319
-:EIG01006:       2.0090319    2.0090952    2.0094590    2.0181229    2.0215850
-:EIG01011:       2.0215850    2.0223351    2.0223443    2.0230416    2.0230416
-:EIG01016:       2.0234273    2.0245753    2.0245753    2.0262706    2.0262706
-:EIG01021:       2.0349705    2.0452204    2.0452204    2.0466471    2.0476029
-:EIG01026:       2.0477282    2.0477282    2.0481175    2.0486407    2.0487021
-:EIG01031:       2.0487021    2.0507337    2.0507337    2.0515874    2.0530225
-:EIG01036:       2.0530225    2.0545122    2.0545122    2.0587800    2.0587800
-:EIG01041:       2.0588706    2.0611466    2.0612690    2.0612690    2.0623936
-:EIG01046:       2.0623936    2.0643462    2.0649343    2.0649343    2.0649516
- 
-:EIG01051:       2.0715209    2.0724021    2.0724021    2.0740010    2.0742258
-:EIG01056:       2.0742258    2.0921338    2.0934290    2.0934290    2.0969141
-:EIG01061:       2.0993032    2.0993032    2.1065861    2.1085560    2.1085560
-:EIG01066:       2.1093342    2.1101986    2.1101986    2.1103593    2.1111055
-:EIG01071:       2.1117093    2.1117093    2.1158241    2.1158241    2.1165821
-:EIG01076:       2.1170436    2.1170436    2.1174439    2.1174439    2.1180817
-:EIG01081:       2.1214207    2.1218296    2.1218296    2.1228125    2.1228125
-:EIG01086:       2.1230963    2.1276603    2.1400453    2.1400453    2.1503800
-:EIG01091:       2.1503800    2.1509412    2.1518175    2.1518175    2.1535568
-:EIG01096:       2.1538639    2.1539035    2.1567901    2.1567901    2.1589054
- 
-:EIG01101:       2.1589054    2.1596722    2.1620178    2.1620178    2.1626415
-:EIG01106:       2.1626415    2.1628968    2.1631896    2.1631896    2.1634555
-:EIG01111:       2.1636773    2.1650481    2.1650481    2.1654876    2.1654876
-:EIG01116:       2.1697560    2.1701927    2.1703555    2.1703555    2.1705111
-:EIG01121:       2.1722886    2.1722886    2.1756837    2.1763202    2.1763202
-:EIG01126:       2.1820375    2.1840352    2.1840352    2.1845038    2.1856335
-:EIG01131:       2.1857317    2.1862792    2.1862792    2.1864142    2.1864142
-:EIG01136:       2.1871264    2.1871264    2.1877428    2.1877428    2.1902068
-:EIG01141:       2.1908972    2.1929786    2.1929786    2.1981218    2.1999177
-:EIG01146:       2.2003100    2.2003100    2.2018748    2.2018748    2.2023284
- 
-:EIG01151:       2.2067852    2.2078645    2.2078645    2.2085229    2.2088607
-:EIG01156:       2.2088607    2.2088721    2.2088721    2.2099401    2.2099401
-:EIG01161:       2.2100613    2.2111178    2.2117693    2.2117693    2.2119787
-:EIG01166:       2.2126653    2.2137014    2.2137014    2.2149317    2.2167087
-:EIG01171:       2.2167087    2.2167849    2.2182862    2.2182862    2.2199628
-:EIG01176:       2.2202625    2.2202625    2.2206654    2.2206654    2.2210976
-:EIG01181:       2.2216139    2.2216139    2.2223356    2.2223356    2.2231703
-:EIG01186:       2.2247234    2.2252828    2.2252828    2.2286637    2.2308047
-:EIG01191:       2.2431847    2.2432954    2.2432954    2.2433939    2.2433939
-:EIG01196:       2.2446898    2.2447985    2.2447985    2.2487712    2.2487712
- 
-:EIG01201:       2.2495251    2.2525316    2.2525316    2.2542595    2.2556842
-:EIG01206:       2.2556842    2.2565417    2.2576407    2.2602256    2.2602256
-:EIG01211:       2.2717265    2.2717265    2.2722796    2.2738409    2.2738409
-:EIG01216:       2.2748722    2.2927455    2.3050024    2.3050024    2.3063422
-:EIG01221:       2.3102432    2.3102432    2.3368729    2.3410578    2.3410578
-:EIG01226:       2.3436581    2.3436581    2.3443650    2.3463807    2.3483175
-:EIG01231:       2.3489488    2.3489488    2.3510056    2.3510056    2.3510166
-:EIG01236:       2.3547118    2.3559601    2.3559601    2.3566253    2.3566253
-:EIG01241:       2.3607328    2.3788220    2.3788220    2.3792527    2.3810028
-:EIG01246:       2.3810028    2.3867021    2.3947525    2.3947525    2.3947664
- 
-:EIG01251:       2.3954436    2.3954436    2.3968420    2.3968420    2.3979594
-:EIG01256:       2.3983750    2.3983964    2.3991561    2.3991561    2.3995187
-:EIG01261:       2.3995869    2.3995869    2.4020045    2.4020045    2.4045722
-:EIG01266:       2.4045722    2.4098004    2.4098004    2.4099838    2.4127550
-:EIG01271:       2.4129263    2.4129263    2.4132807    2.4135072    2.4135072
-:EIG01276:       2.4143535    2.4160646    2.4160646    2.4165158    2.4177222
-:EIG01281:       2.4178319    2.4178319    2.4186346    2.4186346    2.4198441
-:EIG01286:       2.4198441    2.4203030    2.4207646    2.4207646    2.4215454
-:EIG01291:       2.4215454    2.4230562    2.4244031    2.4277668    2.4277668
-:EIG01296:       2.4317343    2.4360133    2.4399221    2.4403302    2.4403302
- 
-:EIG01301:       2.4408550    2.4422308    2.4422308    2.4424206    2.4424206
-:EIG01306:       2.4429888    2.4429888    2.4446719    2.4510094    2.4510094
-:EIG01311:       2.4520468    2.4521223    2.4521223    2.4541165    2.4557966
-:EIG01316:       2.4557966    2.4605439    2.4619432    2.4620261    2.4620261
-:EIG01321:       2.4671556    2.4679156    2.4679156    2.4689662    2.4689662
-:EIG01326:       2.4696541    2.4712980    2.4712980    2.4724707    2.4729432
-:EIG01331:       2.4729432    2.4752298    2.4752298    2.4779979    2.4804841
-:EIG01336:       2.4830669    2.4830669    2.4838822    2.4889220    2.4906452
-:EIG01341:       2.4906452    2.4912091    2.4912091    2.4971327
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454875   -0.398933  2.00000000
-:BAN00090:  90   -0.437548   -0.396874  2.00000000
-:BAN00091:  91   -0.433535   -0.390935  2.00000000
-:BAN00092:  92   -0.395703   -0.369693  2.00000000
-:BAN00093:  93   -0.383145   -0.307564  2.00000000
-:BAN00094:  94   -0.382616   -0.307564  2.00000000
-:BAN00095:  95   -0.375950   -0.307243  2.00000000
-:BAN00096:  96   -0.340182   -0.299889  2.00000000
-:BAN00097:  97   -0.305798   -0.268383  2.00000000
-:BAN00098:  98   -0.221698   -0.204559  1.90041892
-:BAN00099:  99   -0.204915   -0.193162  0.09958108
-:BAN00100: 100   -0.197335   -0.193162  0.00000000
-:BAN00101: 101   -0.156382   -0.100075  0.00000000
-:BAN00102: 102   -0.099429   -0.071640  0.00000000
-:BAN00103: 103   -0.098582   -0.058617  0.00000000
-:BAN00104: 104   -0.090759   -0.043055  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2048763967
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.815750
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1368 0.0207 0.0030 0.3772 0.4868 0.2727 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6546 -1.1786    1.1368 -0.6464    0.0207 -0.8169    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18167    -5.25432     5.07264       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.968998
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2802    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8344
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52690    -0.52637    -2.53479     4.06168       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970788
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4586 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2906 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.43991    -0.12030    -2.64059     4.08050       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981096
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20841    -0.19371    -2.29656     4.50497       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982168
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3016 -0.7217    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41898    -2.11231    -2.30666       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993911
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3629 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2663    1.3124 -0.7125    0.0309 -0.7648    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75478    -1.46724    -2.28755       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987636
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60821    -2.31244    -2.29576       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982349
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6465 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.71980    -2.28888    -2.43093       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984375
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45108    -2.29178    -2.15929       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983959
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7540    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62087    -2.30568    -2.31519       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982956
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70350    -2.31804    -2.38548       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986388
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3058 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19059    -0.05252    -2.21492     4.40551       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988274
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7055    0.0307 -0.7479    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.178419      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.877184823
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.455825269      0.000000000      0.000000000    162.455825269
-
-:1S 001: 1S                 -19.801154533 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.082319887      2.314276521     20.954911978      0.000000000
-
-:1S 002: 1S                 -19.739582656 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.380024225    -35.131861268     -4.183113429      0.000000000
-
-:1S 003: 1S                 -19.734633838 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.661371649     -0.955831010     13.627892809      0.000000000
-
-:1S 004: 1S                 -19.721538860 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.133913336      0.000000000      0.000000000     -5.133913336
-
-:1S 005: 1S                 -19.719940565 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.570841357      0.000000000      0.000000000    -13.570841357
-
-:1S 006: 1S                 -19.705239467 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.362811455      0.000000000      0.000000000      1.362811455
-
-:1S 007: 1S                 -19.720609628 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.322703351      0.000000000      0.000000000      6.322703351
-
-:1S 008: 1S                 -19.714721022 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.542310826      0.000000000      0.000000000     -6.542310826
-
-:1S 009: 1S                 -19.718087345 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.354627266      0.000000000      0.000000000     -0.354627266
-
-:1S 010: 1S                 -19.718102469 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.463614790      0.000000000      0.000000000     -4.463614790
-
-:1S 011: 1S                 -19.711778984 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.274851984     -3.248525943     -4.155856429      0.000000000
-
-:1S 012: 1S                 -19.710616427 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700925291 Ry
-:CINT Core integral, Spin Up atom    1      1.99975931
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975384
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.754551        0.000000      122.810981      127.565531
-:RTO002:   2        4.608837        0.000000      122.765144      127.373982
-:RTO003:   3        4.608254        0.000000      122.763666      127.371920
-:RTO004:   4        4.606784        0.000000      122.759020      127.365804
-:RTO005:   5        4.605032        0.000000      122.758772      127.363804
-:RTO006:   6        4.605816        0.000000      122.752290      127.358106
-:RTO007:   7        4.610152        0.000000      122.755705      127.365857
-:RTO008:   8        4.610611        0.000000      122.758540      127.369151
-:RTO009:   9        4.604187        0.000000      122.757776      127.361963
-:RTO010:  10        4.607975        0.000000      122.757636      127.365611
-:RTO011:  11        4.610067        0.000000      122.758155      127.368221
-:RTO012:  12        4.601904        0.000000      122.756896      127.358799
-:RTO013:  13        4.590519        0.000000      122.756811      127.347330
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4287922
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8155102
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687535
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705429
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808497
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9819217
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936644
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873887
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9821035
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9841300
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837129
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827099
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9861406
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9880289
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4331009
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217847
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693225
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704520
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808206
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813086
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928157
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872494
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819515
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834320
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835734
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825672
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853824
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869866
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0075556
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006814
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001976
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000782
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007410
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0010219
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001655
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001779
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008363
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001642
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001673
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0009070
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012465
-
-:DIS  :  CHARGE DISTANCE       ( 0.0075556 for atom    1 spin 1)      0.0009167
-:BIG check (qbig,qrms,qtot)    0.252D-02   0.139D-02   0.917D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          29        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.145E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33952 DISTAN  3.897E-02 % 
- Step History
- 1  1.6085E-01  9.9263E-01  3.0727E-03  1.0000E+00
- 2  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 3  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 4  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 5  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 6  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 7  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 8  1.5918E-01  1.0266E+00  7.5416E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   21
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   6.769672E-01   0.000000E+00   1.964907E-02   7.964239E+00   8.634927E+00   0.000000E+00
-   2   7.393918E-03   0.000000E+00   1.736720E-02   3.394681E-02   4.972368E-02   0.000000E+00
-   3   2.536934E-04   0.000000E+00   2.763511E-01   1.811181E-03  -1.899605E-05   2.287453E-05
-   4   1.533204E-06   0.000000E+00   1.649740E-02   2.613531E-06  -1.899605E-05  -2.287453E-05
-   5   2.383311E-07   0.000000E+00   1.569391E-02   5.048935E-07   3.509100E-06   0.000000E+00
-   6   8.915512E-08   0.000000E+00   2.005932E-02   1.572524E-07   4.306229E-07   0.000000E+00
-   7   2.103442E-08   0.000000E+00   1.510887E-02   4.155344E-08   1.362221E-07   0.000000E+00
-   8   8.470830E-09   0.000000E+00   3.038897E-01   8.508373E-08   3.575217E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.565D+01  0.118D+02
-:INFO :   Ratio Explained   6.334E-07
-Expected diagonalization  6.6640E-08  1.2145E-03
-:INFO :  Singular value   8.684E+00 Weight   1.000E+00 Projections   1.176E-02 -2.623E-02
-:INFO :  Singular value   4.954E-02 Weight   9.994E-01 Projections   1.168E-02 -1.363E-02
-:INFO :  Singular value   1.087E-04 Weight   7.944E-03 Projections   6.239E-03  8.194E-05
-:INFO :  Singular value   1.311E-05 Weight   1.166E-04 Projections   1.174E-02 -1.446E-05
-:INFO :  Singular value   2.526E-06 Weight   4.328E-06 Projections   1.174E-02  5.463E-07
-:INFO :  Singular value   4.444E-07 Weight   1.339E-07 Projections   1.180E-02  4.812E-08
-:INFO :  Singular value   1.415E-07 Weight   1.358E-08 Projections   1.175E-02 -4.161E-09
-:INFO :  Singular value   2.868E-08 Weight   5.577E-10 Projections  -2.620E-03 -3.249E-10
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.51  3.280E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.52  1.130E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy    -1.00
-:INFO :  Bounds         0.157D+00  0.200D+00  0.411D+02  0.157D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.021 PRED 0.008 NEXT 0.004 COND 1.09E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.17
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.761E-03 |PRATT|= 5.242E-02 ANGLE=  30.2 DEGREES
-:DIRQ :  |MSR1|= 1.891E-03 |PRATT|= 5.238E-02 ANGLE=  31.2 DEGREES
-:DIR  :  |MSR1|= 2.584E-03 |PRATT|= 7.410E-02 ANGLE=  30.8 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 1.21E-03  GREED: 0.157  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4337410
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217116
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692982
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704424
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808098
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813046
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928184
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872378
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819376
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834327
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835603
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825594
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853799
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869892
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707395
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.480          0.000          0.000        -25.480 partial forces
-:FOR002:   2.ATOM         50.611        -50.408          4.526          0.000 partial forces
-:FOR003:   3.ATOM         10.738         -0.041         10.738          0.000 partial forces
-:FOR004:   4.ATOM          6.447         -5.330         -3.626          0.000 partial forces
-:FOR005:   5.ATOM          3.989          0.000          0.000          3.989 partial forces
-:FOR006:   6.ATOM         34.474          0.000          0.000         34.474 partial forces
-:FOR007:   7.ATOM          2.673          0.000          0.000         -2.673 partial forces
-:FOR008:   8.ATOM          9.051          0.000          0.000         -9.051 partial forces
-:FOR009:   9.ATOM          4.809          0.000          0.000          4.809 partial forces
-:FOR010:  10.ATOM          0.721          0.000          0.000          0.721 partial forces
-:FOR011:  11.ATOM          1.811          0.000          0.000          1.811 partial forces
-:FOR012:  12.ATOM          3.338          1.848          2.780          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.740         22.067          0.000 partial forces
-:FCA002:   2.ATOM                       -50.408          4.526          0.000 partial forces
-:FCA003:   3.ATOM                        -0.041         10.738          0.000 partial forces
-:FCA004:   4.ATOM                        -5.330         -3.626          0.000 partial forces
-:FCA005:   5.ATOM                         1.995          3.455          0.000 partial forces
-:FCA006:   6.ATOM                        17.237         29.855          0.000 partial forces
-:FCA007:   7.ATOM                        -2.673          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.526         -7.839          0.000 partial forces
-:FCA009:   9.ATOM                         4.809          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.361          0.625          0.000 partial forces
-:FCA011:  11.ATOM                         1.811          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.848          2.780          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.711136781    14.711136781     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.206155972   -24.576660731     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.047694558    10.713906553     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.154575587    -6.703360712     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.303156486     4.606312971     0.000000000 partial forces
-:FGL006:   6.ATOM                19.903571761    39.807143523     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.086400733    -1.543200366     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.225708651   -10.451417302     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.552726602     2.776363301     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.416368784     0.832737567     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.091298716     1.045649358     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.134135416     3.846915561     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE031: 31. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75784   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12041     0.19363
-                               V22  TOT/SRF=     1.25712    -1.00287
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12180    0.00000    0.00000       -1.12180    0.00000    0.00000
-              0.00000   -3.63604    0.00000        0.00000   -3.63604    0.00000
-              0.00000    0.00000    4.75784        0.00000    0.00000    4.75784
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52844
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22296   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92514    -1.05265
-                               V22  TOT/SRF=     0.36902    -0.09772
-                               V22M TOT/SRF=    -0.54411    -0.04466
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74246   -0.54411    0.00000       -0.45404    0.00000    0.00000
-             -0.54411   -1.48050    0.00000        0.00000   -1.76892    0.00000
-              0.00000    0.00000    2.22296        0.00000    0.00000    2.22296
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5301  0.0000
-                                     -0.5301  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59150
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31128   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00163    -1.00571
-                               V22  TOT/SRF=     0.54331    -0.00448
-                               V22M TOT/SRF=    -0.09181     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61233   -0.09181    0.00000       -0.60463    0.00000    0.00000
-             -0.09181   -1.69895    0.00000        0.00000   -1.70665    0.00000
-              0.00000    0.00000    2.31128        0.00000    0.00000    2.31128
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47680
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70006   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33832    -0.99700
-                               V22  TOT/SRF=     0.03096    -0.01046
-                               V22M TOT/SRF=    -0.18115    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31907   -0.18115    0.00000       -1.16626    0.00000    0.00000
-             -0.18115   -1.38099    0.00000        0.00000   -1.53380    0.00000
-              0.00000    0.00000    2.70006        0.00000    0.00000    2.70006
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13613
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63512   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21722     0.50200
-                               V22  TOT/SRF=     1.93236    -0.86203
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63512    0.00000    0.00000        2.63512    0.00000    0.00000
-              0.00000   -1.22959    0.00000        0.00000   -1.22959    0.00000
-              0.00000    0.00000   -1.40553        0.00000    0.00000   -1.40553
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06677
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90552   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16097     0.53933
-                               V22  TOT/SRF=     1.23523    -0.95280
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90552    0.00000    0.00000        1.90552    0.00000    0.00000
-              0.00000   -0.56495    0.00000        0.00000   -0.56495    0.00000
-              0.00000    0.00000   -1.34058        0.00000    0.00000   -1.34058
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40704
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77926   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21826     0.48676
-                               V22  TOT/SRF=     2.07589    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77926    0.00000    0.00000        2.77926    0.00000    0.00000
-              0.00000   -1.37253    0.00000        0.00000   -1.37253    0.00000
-              0.00000    0.00000   -1.40672        0.00000    0.00000   -1.40672
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01230
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91612   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30521     0.50417
-                               V22  TOT/SRF=     2.16255    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91612    0.00000    0.00000        2.91612    0.00000    0.00000
-              0.00000   -1.40899    0.00000        0.00000   -1.40899    0.00000
-              0.00000    0.00000   -1.50712        0.00000    0.00000   -1.50712
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03365
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66383   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09790     0.50145
-                               V22  TOT/SRF=     2.02996    -0.86348
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66383    0.00000    0.00000        2.66383    0.00000    0.00000
-              0.00000   -1.39609    0.00000        0.00000   -1.39609    0.00000
-              0.00000    0.00000   -1.26774        0.00000    0.00000   -1.26774
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04818
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81675   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22271     0.49599
-                               V22  TOT/SRF=     2.11082    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81675    0.00000    0.00000        2.81675    0.00000    0.00000
-              0.00000   -1.40489    0.00000        0.00000   -1.40489    0.00000
-              0.00000    0.00000   -1.41186        0.00000    0.00000   -1.41186
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90261   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29112     0.48537
-                               V22  TOT/SRF=     2.15718    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90261    0.00000    0.00000        2.90261    0.00000    0.00000
-              0.00000   -1.41175    0.00000        0.00000   -1.41175    0.00000
-              0.00000    0.00000   -1.49086        0.00000    0.00000   -1.49086
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61295   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26288    -1.00628
-                               V22  TOT/SRF=     0.02296     0.01016
-                               V22M TOT/SRF=    -0.04272     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28351   -0.04272    0.00000       -1.25797    0.00000    0.00000
-             -0.04272   -1.32944    0.00000        0.00000   -1.35497    0.00000
-              0.00000    0.00000    2.61295        0.00000    0.00000    2.61295
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03712
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38542   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06583    -1.02355
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19271    0.00000    0.00000       -1.19271    0.00000    0.00000
-              0.00000   -1.19271    0.00000        0.00000   -1.19271    0.00000
-              0.00000    0.00000    2.38542        0.00000    0.00000    2.38542
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.651452439      0.000000000      0.000000000   -188.651452439
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.350616096    -52.782220660    -16.665169798      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.290925956     35.251490904     14.950832740      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.859288663     -4.395795904    -17.309857594      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.167199727      0.000000000      0.000000000      9.167199727
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.118130809      0.000000000      0.000000000     48.118130809
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.027382046      0.000000000      0.000000000     -4.027382046
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.311013387      0.000000000      0.000000000    -15.311013387
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.367952641      0.000000000      0.000000000     11.367952641
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.048658004      0.000000000      0.000000000      1.048658004
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.299620319      0.000000000      0.000000000      6.299620319
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.609962765      5.109574226      6.929914144      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708202E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708202E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904080E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904080E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907084E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907084E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866851E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866851E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894005E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894005E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146331E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146331E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892983E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892983E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884209E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912245E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912245E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889896E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889896E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887239E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887239E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955181E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955181E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977255E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977255E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20662707   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83350  -2.69370  -1.13980 v5,v5c,v5x  -0.00900   0.12968  -0.13868
-:VZERY:v0,v0c,v0x  -0.17549   0.00000  -0.17549 v5,v5c,v5x  -0.17549   0.00000  -0.17549
-:VZERX:v0,v0c,v0x  -0.27552  -0.08304  -0.19249 v5,v5c,v5x  -0.12053   0.04148  -0.16201
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4049
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642737   -1.6011453   -1.6011453   -1.5965142   -1.5965142
-:EIG00006:      -1.5955050   -1.5630514   -1.4624815   -1.4616545   -1.4616545
-:EIG00011:      -1.4551588   -1.4551588   -1.4313795   -1.3947799   -1.3947799
-:EIG00016:      -1.3932428   -1.3868160   -1.3868160   -1.3284212   -1.2344150
-:EIG00021:      -1.2327849   -1.2327849   -1.2292339   -1.2292339   -1.1866095
-:EIG00026:      -1.1573303   -1.1571090   -1.1571090   -1.1370946   -1.1370946
-:EIG00031:      -1.0990530   -1.0580179   -1.0569528   -1.0569528   -1.0364613
-:EIG00036:      -1.0364613   -0.9591703   -0.8804930   -0.8804930   -0.8804274
-:EIG00041:      -0.8739426   -0.8739426   -0.8673628   -0.8658393   -0.8631949
-:EIG00046:      -0.8631949   -0.8283193   -0.8283193   -0.7741936   -0.7624629
- 
-:EIG00051:      -0.7587039   -0.7568605   -0.7568605   -0.7294298   -0.7294298
-:EIG00056:      -0.7132341   -0.6844088   -0.6844088   -0.6806270   -0.6806270
-:EIG00061:      -0.6804047   -0.6698519   -0.6688550   -0.6688550   -0.6653741
-:EIG00066:      -0.6653741   -0.6652934   -0.6650309   -0.6626123   -0.6626123
-:EIG00071:      -0.6467484   -0.5840168   -0.5840168   -0.5427074   -0.5360958
-:EIG00076:      -0.5360958   -0.5323471   -0.5256709   -0.5245096   -0.5245096
-:EIG00081:      -0.5217644   -0.5217644   -0.5118036   -0.4979033   -0.4566887
-:EIG00086:      -0.4566887   -0.4563106   -0.4548899   -0.4548899   -0.4335468
-:EIG00091:      -0.4335468   -0.3957316   -0.3075695   -0.3075695   -0.3072608
-:EIG00096:      -0.3058154   -0.3058154   -0.2210624   -0.1933827   -0.1933827
- 
-:EIG00101:      -0.1000903   -0.0985805   -0.0985805   -0.0907830   -0.0907830
-:EIG00106:      -0.0374345    0.0420617    0.0420617    0.0468439    0.0489809
-:EIG00111:       0.0525005    0.0525005    0.1019872    0.1090104    0.1093250
-:EIG00116:       0.1411139    0.1411388    0.1411388    0.1441391    0.1441391
-:EIG00121:       0.1535214    0.1722715    0.1792902    0.1792902    0.1855575
-:EIG00126:       0.1855575    0.1887016    0.1977352    0.1984385    0.1984385
-:EIG00131:       0.2001863    0.2001863    0.2012281    0.2039892    0.2064419
-:EIG00136:       0.2064419    0.2067706    0.2067706    0.2087453    0.2133749
-:EIG00141:       0.2820665    0.2827072    0.2845939    0.2845939    0.2851299
-:EIG00146:       0.2851299    0.3069123    0.3078108    0.3078108    0.3099456
- 
-:EIG00151:       0.3099456    0.3130396    0.3251585    0.3307965    0.3313976
-:EIG00156:       0.3313976    0.3332583    0.3332583    0.3383306    0.3393327
-:EIG00161:       0.3393327    0.3402125    0.3431292    0.3465954    0.3465954
-:EIG00166:       0.3669627    0.3870898    0.3893641    0.3893641    0.3894289
-:EIG00171:       0.3897632    0.3897632    0.3927941    0.3995767    0.3995767
-:EIG00176:       0.4007522    0.4007522    0.4011292    0.4023437    0.4059409
-:EIG00181:       0.4059409    0.4064888    0.4100365    0.4100365    0.4247966
-:EIG00186:       0.4263418    0.4263418    0.4281486    0.4281486    0.4285765
-:EIG00191:       0.4338538    0.4338538    0.4344435    0.4344435    0.4348037
-:EIG00196:       0.4389576    0.4419832    0.4501215    0.4501215    0.4618732
- 
-:EIG00201:       0.4618732    0.4654767    0.4654767    0.4656278    0.4731710
-:EIG00206:       0.4731710    0.4739528    0.4739528    0.4742108    0.4745271
-:EIG00211:       0.4812569    0.4825832    0.4825832    0.4850633    0.4850633
-:EIG00216:       0.4875602    0.4876421    0.4876421    0.4880630    0.4880630
-:EIG00221:       0.4883244    0.4885616    0.4958844    0.4973620    0.4973620
-:EIG00226:       0.4988629    0.4988629    0.4991423    0.5005914    0.5005914
-:EIG00231:       0.5018182    0.5023257    0.5023257    0.5062497    0.5572158
-:EIG00236:       0.5692412    0.5714131    0.5714131    0.5714990    0.5721698
-:EIG00241:       0.5721698    0.5939315    0.5969359    0.5972873    0.5972873
-:EIG00246:       0.5987580    0.5987580    0.5997271    0.6014211    0.6014211
- 
-:EIG00251:       0.6051857    0.6051857    0.6056451    0.6067302    0.6070692
-:EIG00256:       0.6185109    0.6185109    0.6191320    0.6193495    0.6193495
-:EIG00261:       0.6193596    0.6241997    0.6264839    0.6264839    0.6307675
-:EIG00266:       0.6312019    0.6312019    0.6325357    0.6358330    0.6358330
-:EIG00271:       0.6462741    0.6473666    0.6473666    0.6508435    0.6508435
-:EIG00276:       0.6511497    0.6522649    0.6522649    0.6664163    0.6747282
-:EIG00281:       0.6747282    0.6751659    0.6751659    0.6757213    0.6758420
-:EIG00286:       0.6818734    0.6870596    0.6870596    0.6882108    0.6882108
-:EIG00291:       0.6890401    0.6895743    0.6895743    0.6921077    0.6935053
-:EIG00296:       0.6935053    0.6956958    0.7000734    0.7002142    0.7007670
- 
-:EIG00301:       0.7012358    0.7012358    0.7022358    0.7022358    0.7060657
-:EIG00306:       0.7123592    0.7132713    0.7132713    0.7143891    0.7143891
-:EIG00311:       0.7144461    0.7173485    0.7173485    0.7176636    0.7181235
-:EIG00316:       0.7181235    0.7185545    0.7185545    0.7246941    0.7669777
-:EIG00321:       0.7677648    0.7677648    0.7685676    0.7690917    0.7690917
-:EIG00326:       0.7747991    0.7751265    0.7768711    0.7768711    0.7781445
-:EIG00331:       0.7781445    0.7785013    0.7848210    0.7869694    0.7876802
-:EIG00336:       0.7876802    0.7877864    0.7877864    0.7885891    0.7885891
-:EIG00341:       0.7888497    0.7893904    0.7894656    0.7894656    0.7998375
-:EIG00346:       0.8076976    0.8081579    0.8081579    0.8086697    0.8086697
- 
-:EIG00351:       0.8097308    0.8097308    0.8098352    0.8102375    0.8115062
-:EIG00356:       0.8115062    0.8146291    0.8146291    0.8366194    0.8550234
-:EIG00361:       0.8588190    0.8588190    0.8626238    0.8626238    0.8631884
-:EIG00366:       0.8633659    0.8634299    0.8634299    0.8650388    0.8650388
-:EIG00371:       0.8691079    0.8691079    0.8694013    0.8719380    0.8758194
-:EIG00376:       0.8758194    0.8768353    0.8768353    0.8778490    0.8779148
-:EIG00381:       0.8782419    0.8800801    0.8805586    0.8805586    0.8822096
-:EIG00386:       0.8825489    0.8825489    0.9019893    0.9019893    0.9027266
-:EIG00391:       0.9027266    0.9030502    0.9030502    0.9036017    0.9038733
-:EIG00396:       0.9046021    0.9052463    0.9052463    0.9073155    0.9077535
- 
-:EIG00401:       0.9087935    0.9087935    0.9109498    0.9109498    0.9114998
-:EIG00406:       0.9208797    0.9208797    0.9223800    0.9276503    0.9276503
-:EIG00411:       0.9284373    0.9291035    0.9291035    0.9512893    0.9575109
-:EIG00416:       0.9575109    0.9583109    0.9583736    0.9587257    0.9587257
-:EIG00421:       0.9603976    0.9603976    0.9631105    0.9699169    0.9699169
-:EIG00426:       0.9801103    0.9803582    0.9803582    0.9809190    0.9832491
-:EIG00431:       0.9832491    0.9936241    0.9953827    0.9963039    0.9963039
-:EIG00436:       0.9963691    0.9974782    0.9974782    0.9979259    0.9994826
-:EIG00441:       0.9994826    1.0017447    1.0017447    1.0039238    1.0113993
-:EIG00446:       1.0113993    1.0115436    1.0134098    1.0134098    1.0163077
- 
-:EIG00451:       1.0220953    1.0220953    1.0240033    1.0269813    1.0326586
-:EIG00456:       1.0326586    1.0332523    1.0332523    1.0352317    1.0352317
-:EIG00461:       1.0356287    1.0370299    1.0373250    1.0411720    1.0411720
-:EIG00466:       1.0465428    1.0465428    1.0497154    1.0579412    1.0609965
-:EIG00471:       1.0611622    1.0611622    1.0623420    1.0623420    1.0643184
-:EIG00476:       1.0643363    1.0643363    1.0713232    1.0713232    1.0804019
-:EIG00481:       1.0975588    1.1297970    1.1298391    1.1298391    1.1339911
-:EIG00486:       1.1339911    1.1493461    1.1526801    1.1526801    1.1557739
-:EIG00491:       1.1563283    1.1563283    1.1573183    1.1585302    1.1585302
-:EIG00496:       1.1594284    1.1594284    1.1663925    1.1755469    1.1821697
- 
-:EIG00501:       1.1840726    1.1840726    1.1846618    1.1849168    1.1849168
-:EIG00506:       1.1887136    1.1937110    1.1996939    1.1996939    1.2015815
-:EIG00511:       1.2040348    1.2040348    1.2081385    1.2081385    1.2093097
-:EIG00516:       1.2093097    1.2094301    1.2119302    1.2123975    1.2132584
-:EIG00521:       1.2132584    1.2146680    1.2147017    1.2147017    1.2150993
-:EIG00526:       1.2150993    1.2165334    1.2165334    1.2185207    1.2231674
-:EIG00531:       1.2231674    1.2237133    1.2239140    1.2272733    1.2273541
-:EIG00536:       1.2273541    1.2286178    1.2286178    1.2311063    1.2378523
-:EIG00541:       1.2378523    1.2391926    1.2403194    1.2404053    1.2404053
-:EIG00546:       1.2404966    1.2410764    1.2410764    1.2412477    1.2412477
- 
-:EIG00551:       1.2416575    1.2432257    1.2434232    1.2434232    1.2508893
-:EIG00556:       1.2508893    1.2545749    1.2589914    1.2714052    1.2714052
-:EIG00561:       1.2729890    1.2739789    1.2739789    1.2775631    1.2779631
-:EIG00566:       1.2779631    1.2799234    1.2808019    1.2808019    1.2820901
-:EIG00571:       1.2951017    1.2957140    1.2977675    1.2977675    1.2999041
-:EIG00576:       1.2999041    1.3016505    1.3016505    1.3037948    1.3155099
-:EIG00581:       1.3159835    1.3159835    1.3170773    1.3197219    1.3197219
-:EIG00586:       1.3226305    1.3226305    1.3242718    1.3242718    1.3249706
-:EIG00591:       1.3262980    1.3270941    1.3270941    1.3311750    1.3341387
-:EIG00596:       1.3361851    1.3361851    1.3479034    1.3481918    1.3482063
- 
-:EIG00601:       1.3482063    1.3488625    1.3488625    1.3496923    1.3496923
-:EIG00606:       1.3501647    1.3501647    1.3509201    1.3509201    1.3513348
-:EIG00611:       1.3584526    1.3584526    1.3589474    1.3607550    1.3622654
-:EIG00616:       1.3622654    1.3632094    1.3645608    1.3708065    1.3708065
-:EIG00621:       1.3711115    1.3720344    1.3720344    1.3732522    1.3732522
-:EIG00626:       1.3741687    1.3759641    1.3759641    1.3764208    1.3767604
-:EIG00631:       1.3783801    1.3783801    1.3793197    1.3818786    1.3819702
-:EIG00636:       1.3819702    1.3840501    1.3840501    1.3846979    1.3847316
-:EIG00641:       1.3847316    1.3848377    1.3848377    1.3850455    1.3905295
-:EIG00646:       1.3963783    1.3963783    1.3969786    1.4167092    1.4171465
- 
-:EIG00651:       1.4171465    1.4173841    1.4200912    1.4264727    1.4264727
-:EIG00656:       1.4273954    1.4273954    1.4320708    1.4320708    1.4327313
-:EIG00661:       1.4346406    1.4346406    1.4352441    1.4352441    1.4357162
-:EIG00666:       1.4369780    1.4374465    1.4422358    1.4445038    1.4445038
-:EIG00671:       1.4474369    1.4509844    1.4509844    1.4516195    1.4516195
-:EIG00676:       1.4529278    1.4530827    1.4530827    1.4618715    1.4618715
-:EIG00681:       1.4629623    1.4651228    1.4697117    1.4697117    1.4719497
-:EIG00686:       1.4735736    1.4735736    1.4739487    1.4739487    1.4742331
-:EIG00691:       1.4754432    1.4800937    1.4800937    1.4807149    1.4901502
-:EIG00696:       1.4905215    1.4905215    1.4925581    1.4925581    1.4963275
- 
-:EIG00701:       1.4963275    1.4964414    1.4985814    1.5022204    1.5022204
-:EIG00706:       1.5041800    1.5041800    1.5045315    1.5050449    1.5056785
-:EIG00711:       1.5056785    1.5067165    1.5067165    1.5067732    1.5071792
-:EIG00716:       1.5071792    1.5073121    1.5245758    1.5245758    1.5257375
-:EIG00721:       1.5262842    1.5262842    1.5263310    1.5277332    1.5277332
-:EIG00726:       1.5302084    1.5416250    1.5416250    1.5426806    1.5473541
-:EIG00731:       1.5551157    1.5551157    1.5553532    1.5568138    1.5568138
-:EIG00736:       1.5581155    1.5592696    1.5692781    1.5692781    1.5725534
-:EIG00741:       1.5725534    1.5748549    1.5748549    1.5762057    1.5769458
-:EIG00746:       1.5769458    1.5771403    1.5776028    1.5776028    1.5776268
- 
-:EIG00751:       1.5819794    1.5830088    1.5845905    1.5845905    1.5846071
-:EIG00756:       1.5860927    1.5860927    1.5886926    1.5966584    1.6006755
-:EIG00761:       1.6006755    1.6037786    1.6037786    1.6040500    1.6051626
-:EIG00766:       1.6051626    1.6051732    1.6066281    1.6091621    1.6091621
-:EIG00771:       1.6098319    1.6098319    1.6107318    1.6167442    1.6183404
-:EIG00776:       1.6183404    1.6292370    1.6348793    1.6348793    1.6394147
-:EIG00781:       1.6394147    1.6400456    1.6401772    1.6423783    1.6423783
-:EIG00786:       1.6482284    1.6482284    1.6483360    1.6490849    1.6505380
-:EIG00791:       1.6505380    1.6512568    1.6515875    1.6515875    1.6528355
-:EIG00796:       1.6533478    1.6533478    1.6538741    1.6538741    1.6552128
- 
-:EIG00801:       1.6591696    1.6600330    1.6600330    1.6614925    1.6614925
-:EIG00806:       1.6623759    1.6626345    1.6626345    1.6630437    1.6640376
-:EIG00811:       1.6640376    1.6647922    1.6648129    1.6648129    1.6679613
-:EIG00816:       1.6718852    1.6767566    1.6767566    1.6790769    1.6924088
-:EIG00821:       1.6967696    1.6976986    1.6976986    1.6979738    1.6979738
-:EIG00826:       1.6992111    1.6992111    1.7017409    1.7017409    1.7032992
-:EIG00831:       1.7047885    1.7240945    1.7255584    1.7255584    1.7259325
-:EIG00836:       1.7259325    1.7297676    1.7388143    1.7555163    1.7555163
-:EIG00841:       1.7555722    1.7562746    1.7562746    1.7578446    1.7578446
-:EIG00846:       1.7581881    1.7596096    1.7596096    1.7605890    1.7605890
- 
-:EIG00851:       1.7610330    1.7636626    1.7686444    1.7686444    1.7707003
-:EIG00856:       1.7716437    1.7716437    1.7745381    1.7760310    1.7760310
-:EIG00861:       1.7809888    1.7862577    1.7867189    1.7870354    1.7870354
-:EIG00866:       1.7870430    1.7870430    1.7880722    1.7888053    1.7888053
-:EIG00871:       1.7889548    1.7889548    1.7891343    1.7904037    1.7904037
-:EIG00876:       1.7942955    1.7942955    1.7952687    1.7952687    1.7966787
-:EIG00881:       1.7973344    1.8007699    1.8015669    1.8015669    1.8075331
-:EIG00886:       1.8120962    1.8288644    1.8289578    1.8289578    1.8296747
-:EIG00891:       1.8296747    1.8331803    1.8372092    1.8372092    1.8378405
-:EIG00896:       1.8392739    1.8392739    1.8448271    1.8448271    1.8454930
- 
-:EIG00901:       1.8490795    1.8527370    1.8527370    1.8585302    1.8623737
-:EIG00906:       1.8623737    1.8682203    1.8682203    1.8709758    1.8716205
-:EIG00911:       1.8716547    1.8716547    1.8727848    1.8727848    1.8815010
-:EIG00916:       1.8866655    1.8866655    1.8893829    1.8895195    1.8895195
-:EIG00921:       1.8936954    1.8960819    1.8960819    1.9015961    1.9015961
-:EIG00926:       1.9029898    1.9037737    1.9037737    1.9037935    1.9040559
-:EIG00931:       1.9040559    1.9054664    1.9065925    1.9108408    1.9111817
-:EIG00936:       1.9111817    1.9215796    1.9215796    1.9241859    1.9250188
-:EIG00941:       1.9251105    1.9251105    1.9256103    1.9256103    1.9280140
-:EIG00946:       1.9280140    1.9286269    1.9312902    1.9395475    1.9395475
- 
-:EIG00951:       1.9396083    1.9409500    1.9409500    1.9446076    1.9446076
-:EIG00956:       1.9459984    1.9472358    1.9472358    1.9474151    1.9489600
-:EIG00961:       1.9528082    1.9528082    1.9536317    1.9538205    1.9538205
-:EIG00966:       1.9561438    1.9561802    1.9561802    1.9574120    1.9576532
-:EIG00971:       1.9577664    1.9577664    1.9608006    1.9624454    1.9636179
-:EIG00976:       1.9636179    1.9654700    1.9658290    1.9658290    1.9678077
-:EIG00981:       1.9682257    1.9682257    1.9696541    1.9701001    1.9701001
-:EIG00986:       1.9706059    1.9712592    1.9712592    1.9741800    1.9741800
-:EIG00991:       1.9746672    1.9746672    1.9765661    1.9765661    1.9766223
-:EIG00996:       1.9814379    1.9818714    1.9888748    1.9888748    1.9920932
- 
-:EIG01001:       1.9962414    1.9962414    1.9978903    1.9978903    2.0090095
-:EIG01006:       2.0090095    2.0091720    2.0093637    2.0183353    2.0217978
-:EIG01011:       2.0217978    2.0222627    2.0224291    2.0231324    2.0231324
-:EIG01016:       2.0236882    2.0246868    2.0246868    2.0263963    2.0263963
-:EIG01021:       2.0350533    2.0452238    2.0452238    2.0466290    2.0476068
-:EIG01026:       2.0477088    2.0477088    2.0481234    2.0486411    2.0487013
-:EIG01031:       2.0487013    2.0507580    2.0507580    2.0515724    2.0530157
-:EIG01036:       2.0530157    2.0545877    2.0545877    2.0587553    2.0587553
-:EIG01041:       2.0588609    2.0612514    2.0613251    2.0613251    2.0625166
-:EIG01046:       2.0625166    2.0644544    2.0649918    2.0650023    2.0650023
- 
-:EIG01051:       2.0715188    2.0724600    2.0724600    2.0739162    2.0742417
-:EIG01056:       2.0742417    2.0921642    2.0935468    2.0935468    2.0970121
-:EIG01061:       2.0993950    2.0993950    2.1067281    2.1085480    2.1085480
-:EIG01066:       2.1093490    2.1102263    2.1102263    2.1103901    2.1111401
-:EIG01071:       2.1117133    2.1117133    2.1158432    2.1158432    2.1165989
-:EIG01076:       2.1171083    2.1171083    2.1174775    2.1174775    2.1181271
-:EIG01081:       2.1214372    2.1218777    2.1218777    2.1229210    2.1229210
-:EIG01086:       2.1232670    2.1276954    2.1400448    2.1400448    2.1504289
-:EIG01091:       2.1504289    2.1510149    2.1519077    2.1519077    2.1535974
-:EIG01096:       2.1538221    2.1539286    2.1568211    2.1568211    2.1589644
- 
-:EIG01101:       2.1589644    2.1597531    2.1621064    2.1621064    2.1627470
-:EIG01106:       2.1627470    2.1628141    2.1632465    2.1632465    2.1634647
-:EIG01111:       2.1636989    2.1650589    2.1650589    2.1655657    2.1655657
-:EIG01116:       2.1699901    2.1701855    2.1703765    2.1703765    2.1705096
-:EIG01121:       2.1722799    2.1722799    2.1757630    2.1763444    2.1763444
-:EIG01126:       2.1820857    2.1841174    2.1841174    2.1846897    2.1856447
-:EIG01131:       2.1858842    2.1863957    2.1863957    2.1864106    2.1864106
-:EIG01136:       2.1871712    2.1871712    2.1877747    2.1877747    2.1903848
-:EIG01141:       2.1910136    2.1930241    2.1930241    2.1980939    2.2000115
-:EIG01146:       2.2003656    2.2003656    2.2018295    2.2018295    2.2023420
- 
-:EIG01151:       2.2068015    2.2079017    2.2079017    2.2086024    2.2088715
-:EIG01156:       2.2088715    2.2089756    2.2089756    2.2099664    2.2099664
-:EIG01161:       2.2101079    2.2111662    2.2117999    2.2117999    2.2120806
-:EIG01166:       2.2126948    2.2137558    2.2137558    2.2149880    2.2167350
-:EIG01171:       2.2167861    2.2167861    2.2183181    2.2183181    2.2200406
-:EIG01176:       2.2203386    2.2203386    2.2207101    2.2207101    2.2211056
-:EIG01181:       2.2216201    2.2216201    2.2223334    2.2223334    2.2231971
-:EIG01186:       2.2247038    2.2252872    2.2252872    2.2286864    2.2307031
-:EIG01191:       2.2431494    2.2433054    2.2433054    2.2433906    2.2433906
-:EIG01196:       2.2446944    2.2448092    2.2448092    2.2489355    2.2489355
- 
-:EIG01201:       2.2496191    2.2527325    2.2527325    2.2543890    2.2557886
-:EIG01206:       2.2557886    2.2566340    2.2577053    2.2603227    2.2603227
-:EIG01211:       2.2717653    2.2717653    2.2722528    2.2739480    2.2739480
-:EIG01216:       2.2749085    2.2929721    2.3050011    2.3050011    2.3065112
-:EIG01221:       2.3103955    2.3103955    2.3369630    2.3410574    2.3410574
-:EIG01226:       2.3436441    2.3436441    2.3443282    2.3465060    2.3484977
-:EIG01231:       2.3489670    2.3489670    2.3508820    2.3511330    2.3511330
-:EIG01236:       2.3547441    2.3560486    2.3560486    2.3566224    2.3566224
-:EIG01241:       2.3609271    2.3789047    2.3789047    2.3792730    2.3810306
-:EIG01246:       2.3810306    2.3866814    2.3946720    2.3947908    2.3947908
- 
-:EIG01251:       2.3955524    2.3955524    2.3970049    2.3970049    2.3979765
-:EIG01256:       2.3985116    2.3985344    2.3992458    2.3992458    2.3996813
-:EIG01261:       2.3997507    2.3997507    2.4021299    2.4021299    2.4045972
-:EIG01266:       2.4045972    2.4098936    2.4098936    2.4100663    2.4127824
-:EIG01271:       2.4129672    2.4129672    2.4133003    2.4135206    2.4135206
-:EIG01276:       2.4143488    2.4161095    2.4161095    2.4163460    2.4177580
-:EIG01281:       2.4179565    2.4179565    2.4186405    2.4186405    2.4198635
-:EIG01286:       2.4198635    2.4203739    2.4208184    2.4208184    2.4215915
-:EIG01291:       2.4215915    2.4232244    2.4244015    2.4278078    2.4278078
-:EIG01296:       2.4316075    2.4360353    2.4399430    2.4403561    2.4403561
- 
-:EIG01301:       2.4409217    2.4422938    2.4422938    2.4424701    2.4424701
-:EIG01306:       2.4431621    2.4431621    2.4449397    2.4510267    2.4510267
-:EIG01311:       2.4521005    2.4522201    2.4522201    2.4542288    2.4558109
-:EIG01316:       2.4558109    2.4606715    2.4620403    2.4620478    2.4620478
-:EIG01321:       2.4672363    2.4679312    2.4679312    2.4689964    2.4689964
-:EIG01326:       2.4696844    2.4713277    2.4713277    2.4726076    2.4729692
-:EIG01331:       2.4729692    2.4752105    2.4752105    2.4780986    2.4804822
-:EIG01336:       2.4830450    2.4830450    2.4838997    2.4889480    2.4906438
-:EIG01341:       2.4906438    2.4912258    2.4912258    2.4971589
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454890   -0.398943  2.00000000
-:BAN00090:  90   -0.437559   -0.396886  2.00000000
-:BAN00091:  91   -0.433547   -0.390948  2.00000000
-:BAN00092:  92   -0.395732   -0.369700  2.00000000
-:BAN00093:  93   -0.383147   -0.307570  2.00000000
-:BAN00094:  94   -0.382634   -0.307570  2.00000000
-:BAN00095:  95   -0.375958   -0.307261  2.00000000
-:BAN00096:  96   -0.340192   -0.299905  2.00000000
-:BAN00097:  97   -0.305815   -0.268436  2.00000000
-:BAN00098:  98   -0.221742   -0.204628  1.89903818
-:BAN00099:  99   -0.205142   -0.193383  0.10096182
-:BAN00100: 100   -0.197559   -0.193383  0.00000000
-:BAN00101: 101   -0.156406   -0.100090  0.00000000
-:BAN00102: 102   -0.099440   -0.071651  0.00000000
-:BAN00103: 103   -0.098580   -0.058628  0.00000000
-:BAN00104: 104   -0.090783   -0.043053  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050983215
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827939
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45441    -5.10301     4.64862       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970084
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53593    -0.50737    -2.55081     4.08673       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970602
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48457    -0.12203    -2.64780     4.13235       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981028
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21181    -0.19175    -2.30302     4.51481       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980960
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46466    -2.13428    -2.33036       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992254
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83880    -1.52027    -2.31854       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987352
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61775    -2.31746    -2.30027       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982038
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72882    -2.29368    -2.43511       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983009
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49719    -2.31446    -2.18275       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62943    -2.30990    -2.31955       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982668
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71144    -2.32198    -2.38945       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984898
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7525    0.0042 -0.8479
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21601    -0.05205    -2.23966     4.45569       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986241
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244775      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880796222
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.057392620      0.000000000      0.000000000    163.057392620
-
-:1S 001: 1S                 -19.801454029 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.211619848      2.275425572     21.089221300      0.000000000
-
-:1S 002: 1S                 -19.739693110 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.490844816    -35.242873304     -4.188071999      0.000000000
-
-:1S 003: 1S                 -19.734670144 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.698270380     -0.959532342     13.664622538      0.000000000
-
-:1S 004: 1S                 -19.721548081 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.158401673      0.000000000      0.000000000     -5.158401673
-
-:1S 005: 1S                 -19.719935310 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.626668195      0.000000000      0.000000000    -13.626668195
-
-:1S 006: 1S                 -19.705258263 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.347288907      0.000000000      0.000000000      1.347288907
-
-:1S 007: 1S                 -19.720633350 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.288516263      0.000000000      0.000000000      6.288516263
-
-:1S 008: 1S                 -19.714729585 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.559530592      0.000000000      0.000000000     -6.559530592
-
-:1S 009: 1S                 -19.718075375 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.345635852      0.000000000      0.000000000     -0.345635852
-
-:1S 010: 1S                 -19.718108792 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.475016100      0.000000000      0.000000000     -4.475016100
-
-:1S 011: 1S                 -19.711762139 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.281150016     -3.254719340     -4.159007996      0.000000000
-
-:1S 012: 1S                 -19.710600327 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700884973 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778003        0.000000      122.811062      127.589065
-:RTO002:   2        4.611222        0.000000      122.765180      127.376402
-:RTO003:   3        4.610188        0.000000      122.763692      127.373880
-:RTO004:   4        4.607477        0.000000      122.759044      127.366521
-:RTO005:   5        4.605652        0.000000      122.758794      127.364446
-:RTO006:   6        4.606464        0.000000      122.752313      127.358777
-:RTO007:   7        4.610183        0.000000      122.755729      127.365912
-:RTO008:   8        4.610608        0.000000      122.758567      127.369175
-:RTO009:   9        4.604278        0.000000      122.757795      127.362072
-:RTO010:  10        4.607985        0.000000      122.757662      127.365647
-:RTO011:  11        4.610082        0.000000      122.758175      127.368257
-:RTO012:  12        4.601889        0.000000      122.756917      127.358806
-:RTO013:  13        4.590484        0.000000      122.756827      127.347311
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143937
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8276990
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698393
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703569
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807838
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807151
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920081
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871035
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817926
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827624
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834262
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824238
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846509
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859941
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4337410
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217116
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692982
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704424
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808098
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813046
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928184
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872378
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819376
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834327
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835603
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825594
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853799
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869892
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072065
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006431
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001684
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000523
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007094
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009729
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001568
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001674
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008014
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001553
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001564
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008707
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011888
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072065 for atom    1 spin 1)      0.0008689
-:BIG check (qbig,qrms,qtot)    0.240D-02   0.132D-02   0.869D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          30        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.093E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.725E-02 % 
- Step History
- 1  1.6091E-01  9.5777E-01  3.1164E-03  1.0000E+00
- 2  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 3  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 4  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 5  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 6  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 7  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 8  1.5665E-01  1.0212E+00  3.6540E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   22
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.325121E+00   0.000000E+00   5.685099E-01   6.130170E+00   8.191025E+00   0.000000E+00
-   2   7.491353E-01   0.000000E+00   4.252740E-03   1.519153E+00   2.544532E+00   0.000000E+00
-   3   9.338749E-02   0.000000E+00   7.653351E-01   2.018817E-01   2.807711E-01   0.000000E+00
-   4   8.116352E-02   0.000000E+00   8.603504E-01   1.254145E-01   2.055037E-01   0.000000E+00
-   5   5.405060E-03   0.000000E+00   6.157192E-01   2.054128E-02   2.956633E-02   0.000000E+00
-   6   1.754215E-05   0.000000E+00   4.123622E-01   2.837494E-03   2.831476E-03   0.000000E+00
-   7   5.180357E-07   0.000000E+00   1.237050E-02   1.045865E-06   1.306957E-06   0.000000E+00
-   8   9.915293E-09   0.000000E+00   1.533020E-02   3.308913E-08   2.704122E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.171D+01  0.264D+01
-:INFO :   Ratio Explained   5.641E-07
-Expected diagonalization  8.4294E-08  2.5000E-04
-:INFO :  Singular value   8.395E+00 Weight   1.000E+00 Projections   3.045E-04  2.780E-02
-:INFO :  Singular value   2.549E+00 Weight   1.000E+00 Projections   2.430E-02  6.428E-03
-:INFO :  Singular value   2.950E-01 Weight   1.000E+00 Projections  -7.899E-04 -1.768E-02
-:INFO :  Singular value   2.057E-01 Weight   1.000E+00 Projections  -1.898E-04  7.002E-03
-:INFO :  Singular value   2.890E-02 Weight   9.999E-01 Projections   3.159E-03 -1.363E-02
-:INFO :  Singular value   2.682E-03 Weight   9.914E-01 Projections   3.506E-04 -2.093E-02
-:INFO :  Singular value   1.307E-06 Weight   2.732E-05 Projections   2.450E-02  4.605E-07
-:INFO :  Singular value   2.704E-08 Weight   1.170E-08 Projections   2.446E-02 -2.627E-10
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.09  6.184E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.84  1.165E+03
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.159D+00  0.200D+00  0.529D+02  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.955 PRED 0.004 NEXT 0.003 COND 1.05E+00
-:INFOA :   Angle     MSEC  to MSR1 Full     169.50
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 5.831E-04 |PRATT|= 5.006E-02 ANGLE= 145.9 DEGREES
-:DIRQ :  |MSR1|= 6.384E-04 |PRATT|= 5.007E-02 ANGLE= 143.2 DEGREES
-:DIR  :  |MSR1|= 8.646E-04 |PRATT|= 7.080E-02 ANGLE= 144.4 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4337243
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217034
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704416
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808092
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813079
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928239
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872384
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819382
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834363
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835604
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853834
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869917
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707424
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.594          0.000          0.000        -25.594 partial forces
-:FOR002:   2.ATOM         50.700        -50.507          4.424          0.000 partial forces
-:FOR003:   3.ATOM         10.763          0.009         10.763          0.000 partial forces
-:FOR004:   4.ATOM          6.478         -5.355         -3.645          0.000 partial forces
-:FOR005:   5.ATOM          4.009          0.000          0.000          4.009 partial forces
-:FOR006:   6.ATOM         34.491          0.000          0.000         34.491 partial forces
-:FOR007:   7.ATOM          2.680          0.000          0.000         -2.680 partial forces
-:FOR008:   8.ATOM          9.022          0.000          0.000         -9.022 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.703          0.000          0.000          0.703 partial forces
-:FOR011:  11.ATOM          1.825          0.000          0.000          1.825 partial forces
-:FOR012:  12.ATOM          3.334          1.855          2.771          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.797         22.165          0.000 partial forces
-:FCA002:   2.ATOM                       -50.507          4.424          0.000 partial forces
-:FCA003:   3.ATOM                         0.009         10.763          0.000 partial forces
-:FCA004:   4.ATOM                        -5.355         -3.645          0.000 partial forces
-:FCA005:   5.ATOM                         2.004          3.472          0.000 partial forces
-:FCA006:   6.ATOM                        17.246         29.870          0.000 partial forces
-:FCA007:   7.ATOM                        -2.680          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.511         -7.814          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.352          0.609          0.000 partial forces
-:FCA011:  11.ATOM                         1.825          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.855          2.771          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.776737326    14.776737326     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.320223480   -24.736060238     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.009950747    10.767736115     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.183800409    -6.737135260     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.314480636     4.628961271     0.000000000 partial forces
-:FGL006:   6.ATOM                19.913655225    39.827310450     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.094704991    -1.547352495     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.209141143   -10.418282287     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.552287529     2.776143764     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.405890029     0.811780057     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.106871474     1.053435737     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.141801935     3.841807116     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE032: 32. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.76195   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12397     0.19396
-                               V22  TOT/SRF=     1.25569    -1.00299
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12528    0.00000    0.00000       -1.12528    0.00000    0.00000
-              0.00000   -3.63667    0.00000        0.00000   -3.63667    0.00000
-              0.00000    0.00000    4.76195        0.00000    0.00000    4.76195
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52739
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22254   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92478    -1.05270
-                               V22  TOT/SRF=     0.36901    -0.09772
-                               V22M TOT/SRF=    -0.54452    -0.04469
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74226   -0.54452    0.00000       -0.45349    0.00000    0.00000
-             -0.54452   -1.48029    0.00000        0.00000   -1.76905    0.00000
-              0.00000    0.00000    2.22254        0.00000    0.00000    2.22254
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5303  0.0000
-                                     -0.5303  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59192
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31073   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00116    -1.00575
-                               V22  TOT/SRF=     0.54367    -0.00445
-                               V22M TOT/SRF=    -0.09180     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61169   -0.09180    0.00000       -0.60400    0.00000    0.00000
-             -0.09180   -1.69904    0.00000        0.00000   -1.70674    0.00000
-              0.00000    0.00000    2.31073        0.00000    0.00000    2.31073
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0838  0.0000
-                                     -0.0838  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47722
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.69997   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33824    -0.99701
-                               V22  TOT/SRF=     0.03096    -0.01046
-                               V22M TOT/SRF=    -0.18127    -0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31903   -0.18127    0.00000       -1.16609    0.00000    0.00000
-             -0.18127   -1.38094    0.00000        0.00000   -1.53388    0.00000
-              0.00000    0.00000    2.69997        0.00000    0.00000    2.69997
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8437  0.0000
-                                     -0.8437  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13622
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63477   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21711     0.50201
-                               V22  TOT/SRF=     1.93207    -0.86205
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63477    0.00000    0.00000        2.63477    0.00000    0.00000
-              0.00000   -1.22937    0.00000        0.00000   -1.22937    0.00000
-              0.00000    0.00000   -1.40540        0.00000    0.00000   -1.40540
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06681
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90464   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16081     0.53936
-                               V22  TOT/SRF=     1.23445    -0.95287
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90464    0.00000    0.00000        1.90464    0.00000    0.00000
-              0.00000   -0.56425    0.00000        0.00000   -0.56425    0.00000
-              0.00000    0.00000   -1.34039        0.00000    0.00000   -1.34039
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40750
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77926   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21830     0.48675
-                               V22  TOT/SRF=     2.07588    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77926    0.00000    0.00000        2.77926    0.00000    0.00000
-              0.00000   -1.37249    0.00000        0.00000   -1.37249    0.00000
-              0.00000    0.00000   -1.40677        0.00000    0.00000   -1.40677
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01234
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91610   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30514     0.50417
-                               V22  TOT/SRF=     2.16257    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91610    0.00000    0.00000        2.91610    0.00000    0.00000
-              0.00000   -1.40905    0.00000        0.00000   -1.40905    0.00000
-              0.00000    0.00000   -1.50705        0.00000    0.00000   -1.50705
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03361
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66353   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09771     0.50147
-                               V22  TOT/SRF=     2.02977    -0.86350
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66353    0.00000    0.00000        2.66353    0.00000    0.00000
-              0.00000   -1.39601    0.00000        0.00000   -1.39601    0.00000
-              0.00000    0.00000   -1.26752        0.00000    0.00000   -1.26752
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04824
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81683   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22276     0.49598
-                               V22  TOT/SRF=     2.11087    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81683    0.00000    0.00000        2.81683    0.00000    0.00000
-              0.00000   -1.40491    0.00000        0.00000   -1.40491    0.00000
-              0.00000    0.00000   -1.41192        0.00000    0.00000   -1.41192
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90267   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29118     0.48536
-                               V22  TOT/SRF=     2.15720    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90267    0.00000    0.00000        2.90267    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49093        0.00000    0.00000   -1.49093
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02728
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61266   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26263    -1.00630
-                               V22  TOT/SRF=     0.02299     0.01016
-                               V22M TOT/SRF=    -0.04274     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28334   -0.04274    0.00000       -1.25779    0.00000    0.00000
-             -0.04274   -1.32932    0.00000        0.00000   -1.35487    0.00000
-              0.00000    0.00000    2.61266        0.00000    0.00000    2.61266
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5976  0.0000
-                                     -0.5976  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03715
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38514   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06559    -1.02357
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19257    0.00000    0.00000       -1.19257    0.00000    0.00000
-              0.00000   -1.19257    0.00000        0.00000   -1.19257    0.00000
-              0.00000    0.00000    2.38514        0.00000    0.00000    2.38514
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.922112941      0.000000000      0.000000000   -188.922112941
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.383827458    -52.799617306    -16.720309694      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.334623051     35.291810442     14.967679853      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.875320760     -4.389756138    -17.327929285      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.182191037      0.000000000      0.000000000      9.182191037
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.143749325      0.000000000      0.000000000     48.143749325
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.011058714      0.000000000      0.000000000     -4.011058714
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.284435354      0.000000000      0.000000000    -15.284435354
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.374275772      0.000000000      0.000000000     11.374275772
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.047489952      0.000000000      0.000000000      1.047489952
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.300269859      0.000000000      0.000000000      6.300269859
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.618536599      5.120905473      6.932207458      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707524E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707524E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903875E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903875E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907164E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907164E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866816E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866816E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894026E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894026E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146393E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146393E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892960E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7892960E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884158E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884158E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912347E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912347E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889882E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889882E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887304E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887304E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955207E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955207E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977312E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977312E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20641719   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69371   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83348  -2.69371  -1.13977 v5,v5c,v5x  -0.00923   0.12968  -0.13891
-:VZERY:v0,v0c,v0x  -0.17548   0.00000  -0.17548 v5,v5c,v5x  -0.17548   0.00000  -0.17548
-:VZERX:v0,v0c,v0x  -0.27549  -0.08303  -0.19246 v5,v5c,v5x  -0.12029   0.04147  -0.16176
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642715   -1.6011476   -1.6011476   -1.5965126   -1.5965126
-:EIG00006:      -1.5954955   -1.5630614   -1.4624827   -1.4616542   -1.4616542
-:EIG00011:      -1.4551594   -1.4551594   -1.4313754   -1.3947822   -1.3947822
-:EIG00016:      -1.3932407   -1.3868172   -1.3868172   -1.3284288   -1.2344186
-:EIG00021:      -1.2327821   -1.2327821   -1.2292368   -1.2292368   -1.1866082
-:EIG00026:      -1.1573301   -1.1571096   -1.1571096   -1.1370949   -1.1370949
-:EIG00031:      -1.0990551   -1.0580170   -1.0569535   -1.0569535   -1.0364651
-:EIG00036:      -1.0364651   -0.9591787   -0.8804946   -0.8804946   -0.8804307
-:EIG00041:      -0.8739429   -0.8739429   -0.8673581   -0.8658402   -0.8631939
-:EIG00046:      -0.8631939   -0.8283202   -0.8283202   -0.7741983   -0.7624599
- 
-:EIG00051:      -0.7587050   -0.7568639   -0.7568639   -0.7294285   -0.7294285
-:EIG00056:      -0.7132388   -0.6844087   -0.6844087   -0.6806250   -0.6806250
-:EIG00061:      -0.6803956   -0.6698597   -0.6688590   -0.6688590   -0.6653694
-:EIG00066:      -0.6653694   -0.6652888   -0.6650276   -0.6626130   -0.6626130
-:EIG00071:      -0.6467565   -0.5840163   -0.5840163   -0.5427108   -0.5360950
-:EIG00076:      -0.5360950   -0.5323443   -0.5256700   -0.5245074   -0.5245074
-:EIG00081:      -0.5217656   -0.5217656   -0.5118579   -0.4978986   -0.4566895
-:EIG00086:      -0.4566895   -0.4563063   -0.4548901   -0.4548901   -0.4335455
-:EIG00091:      -0.4335455   -0.3957364   -0.3075677   -0.3075677   -0.3072619
-:EIG00096:      -0.3058160   -0.3058160   -0.2210702   -0.1934405   -0.1934405
- 
-:EIG00101:      -0.1000911   -0.0985765   -0.0985765   -0.0907857   -0.0907857
-:EIG00106:      -0.0374357    0.0420627    0.0420627    0.0468478    0.0489848
-:EIG00111:       0.0524982    0.0524982    0.1019992    0.1090160    0.1093357
-:EIG00116:       0.1411341    0.1411408    0.1411408    0.1441354    0.1441354
-:EIG00121:       0.1535230    0.1722729    0.1792925    0.1792925    0.1855536
-:EIG00126:       0.1855536    0.1887170    0.1978459    0.1984396    0.1984396
-:EIG00131:       0.2001637    0.2001637    0.2012437    0.2041453    0.2064390
-:EIG00136:       0.2064390    0.2067150    0.2067150    0.2087668    0.2133892
-:EIG00141:       0.2822147    0.2828417    0.2845555    0.2845555    0.2850882
-:EIG00146:       0.2850882    0.3070244    0.3078202    0.3078202    0.3099180
- 
-:EIG00151:       0.3099180    0.3130578    0.3251524    0.3307932    0.3313988
-:EIG00156:       0.3313988    0.3332602    0.3332602    0.3383435    0.3393373
-:EIG00161:       0.3393373    0.3402267    0.3431230    0.3465907    0.3465907
-:EIG00166:       0.3669640    0.3871517    0.3893654    0.3893654    0.3893999
-:EIG00171:       0.3897702    0.3897702    0.3928784    0.3995621    0.3995621
-:EIG00176:       0.4007648    0.4007648    0.4012343    0.4022641    0.4059432
-:EIG00181:       0.4059432    0.4064872    0.4100401    0.4100401    0.4247977
-:EIG00186:       0.4263419    0.4263419    0.4281475    0.4281475    0.4285905
-:EIG00191:       0.4338498    0.4338498    0.4344373    0.4344373    0.4348032
-:EIG00196:       0.4389530    0.4419943    0.4501112    0.4501112    0.4618765
- 
-:EIG00201:       0.4618765    0.4654738    0.4654738    0.4656368    0.4731803
-:EIG00206:       0.4731803    0.4739457    0.4739457    0.4744043    0.4744377
-:EIG00211:       0.4814626    0.4825926    0.4825926    0.4849853    0.4849853
-:EIG00216:       0.4875968    0.4876391    0.4876391    0.4880555    0.4880555
-:EIG00221:       0.4883572    0.4886317    0.4960022    0.4973361    0.4973361
-:EIG00226:       0.4988502    0.4988502    0.4991859    0.5005943    0.5005943
-:EIG00231:       0.5017840    0.5023351    0.5023351    0.5063544    0.5572464
-:EIG00236:       0.5693027    0.5713664    0.5713664    0.5717050    0.5721443
-:EIG00241:       0.5721443    0.5939289    0.5969974    0.5972868    0.5972868
-:EIG00246:       0.5987635    0.5987635    0.5997368    0.6014265    0.6014265
- 
-:EIG00251:       0.6051894    0.6051894    0.6056408    0.6067320    0.6070781
-:EIG00256:       0.6185063    0.6185063    0.6191264    0.6193391    0.6193391
-:EIG00261:       0.6193494    0.6242120    0.6264762    0.6264762    0.6307699
-:EIG00266:       0.6312008    0.6312008    0.6325411    0.6358367    0.6358367
-:EIG00271:       0.6464091    0.6473572    0.6473572    0.6508472    0.6508472
-:EIG00276:       0.6512188    0.6522317    0.6522317    0.6664676    0.6747392
-:EIG00281:       0.6747392    0.6751668    0.6751668    0.6757270    0.6759443
-:EIG00286:       0.6818715    0.6870597    0.6870597    0.6882119    0.6882119
-:EIG00291:       0.6890419    0.6895739    0.6895739    0.6921100    0.6935092
-:EIG00296:       0.6935092    0.6957086    0.7000735    0.7002118    0.7007626
- 
-:EIG00301:       0.7012369    0.7012369    0.7022334    0.7022334    0.7060616
-:EIG00306:       0.7123653    0.7132488    0.7132488    0.7143776    0.7143776
-:EIG00311:       0.7144407    0.7173447    0.7173447    0.7176648    0.7181205
-:EIG00316:       0.7181205    0.7185423    0.7185423    0.7246873    0.7670723
-:EIG00321:       0.7677323    0.7677323    0.7686783    0.7690726    0.7690726
-:EIG00326:       0.7747996    0.7751793    0.7768753    0.7768753    0.7781578
-:EIG00331:       0.7781578    0.7785008    0.7850950    0.7869186    0.7877044
-:EIG00336:       0.7877044    0.7877195    0.7877195    0.7885813    0.7885813
-:EIG00341:       0.7888500    0.7893830    0.7894566    0.7894566    0.7999882
-:EIG00346:       0.8076915    0.8081469    0.8081469    0.8086688    0.8086688
- 
-:EIG00351:       0.8097633    0.8097633    0.8101271    0.8101872    0.8114332
-:EIG00356:       0.8114332    0.8146380    0.8146380    0.8366705    0.8550051
-:EIG00361:       0.8588188    0.8588188    0.8626506    0.8626506    0.8631800
-:EIG00366:       0.8633733    0.8634794    0.8634794    0.8650409    0.8650409
-:EIG00371:       0.8691079    0.8691079    0.8694023    0.8719372    0.8758282
-:EIG00376:       0.8758282    0.8768188    0.8768188    0.8779192    0.8779251
-:EIG00381:       0.8782477    0.8800890    0.8805521    0.8805521    0.8823173
-:EIG00386:       0.8825494    0.8825494    0.9019768    0.9019768    0.9027115
-:EIG00391:       0.9027115    0.9030651    0.9030651    0.9037501    0.9038750
-:EIG00396:       0.9045828    0.9052255    0.9052255    0.9075250    0.9076733
- 
-:EIG00401:       0.9087062    0.9087062    0.9109466    0.9109466    0.9115134
-:EIG00406:       0.9208681    0.9208681    0.9224178    0.9276386    0.9276386
-:EIG00411:       0.9284977    0.9290267    0.9290267    0.9514415    0.9575299
-:EIG00416:       0.9575299    0.9583205    0.9583316    0.9587390    0.9587390
-:EIG00421:       0.9603945    0.9603945    0.9631723    0.9699137    0.9699137
-:EIG00426:       0.9801721    0.9803748    0.9803748    0.9809137    0.9832462
-:EIG00431:       0.9832462    0.9936236    0.9953792    0.9962772    0.9962772
-:EIG00436:       0.9963884    0.9974571    0.9974571    0.9980906    0.9994950
-:EIG00441:       0.9994950    1.0017274    1.0017274    1.0039418    1.0114026
-:EIG00446:       1.0114026    1.0115423    1.0134122    1.0134122    1.0163808
- 
-:EIG00451:       1.0221136    1.0221136    1.0239981    1.0271991    1.0326690
-:EIG00456:       1.0326690    1.0332748    1.0332748    1.0351637    1.0351637
-:EIG00461:       1.0356986    1.0372533    1.0374303    1.0410890    1.0410890
-:EIG00466:       1.0465412    1.0465412    1.0497347    1.0579854    1.0609939
-:EIG00471:       1.0611625    1.0611625    1.0623377    1.0623377    1.0643199
-:EIG00476:       1.0643469    1.0643469    1.0713141    1.0713141    1.0804490
-:EIG00481:       1.0975298    1.1297809    1.1298548    1.1298548    1.1340042
-:EIG00486:       1.1340042    1.1493877    1.1526978    1.1526978    1.1557692
-:EIG00491:       1.1563145    1.1563145    1.1572425    1.1585083    1.1585083
-:EIG00496:       1.1594297    1.1594297    1.1664377    1.1755919    1.1821794
- 
-:EIG00501:       1.1840913    1.1840913    1.1846194    1.1849525    1.1849525
-:EIG00506:       1.1888689    1.1937068    1.1997202    1.1997202    1.2015915
-:EIG00511:       1.2040189    1.2040189    1.2081444    1.2081444    1.2093122
-:EIG00516:       1.2093122    1.2094913    1.2119365    1.2124265    1.2132279
-:EIG00521:       1.2132279    1.2146572    1.2146572    1.2146691    1.2150990
-:EIG00526:       1.2150990    1.2165334    1.2165334    1.2185687    1.2231642
-:EIG00531:       1.2231642    1.2237219    1.2239036    1.2272728    1.2273575
-:EIG00536:       1.2273575    1.2286608    1.2286608    1.2311471    1.2378391
-:EIG00541:       1.2378391    1.2392095    1.2403205    1.2404103    1.2404103
-:EIG00546:       1.2404765    1.2410864    1.2410864    1.2412496    1.2412496
- 
-:EIG00551:       1.2417037    1.2431876    1.2433594    1.2433594    1.2508475
-:EIG00556:       1.2508475    1.2545570    1.2590469    1.2714214    1.2714214
-:EIG00561:       1.2730267    1.2739844    1.2739844    1.2776608    1.2779559
-:EIG00566:       1.2779559    1.2799402    1.2807794    1.2807794    1.2822363
-:EIG00571:       1.2950946    1.2960804    1.2976628    1.2976628    1.2998872
-:EIG00576:       1.2998872    1.3016627    1.3016627    1.3041140    1.3154964
-:EIG00581:       1.3159892    1.3159892    1.3171141    1.3197238    1.3197238
-:EIG00586:       1.3226410    1.3226410    1.3242569    1.3242569    1.3249911
-:EIG00591:       1.3262997    1.3270760    1.3270760    1.3311745    1.3341822
-:EIG00596:       1.3361618    1.3361618    1.3481062    1.3481928    1.3482115
- 
-:EIG00601:       1.3482115    1.3488615    1.3488615    1.3497000    1.3497000
-:EIG00606:       1.3501526    1.3501526    1.3508231    1.3508231    1.3512922
-:EIG00611:       1.3584488    1.3584488    1.3590713    1.3607239    1.3622796
-:EIG00616:       1.3622796    1.3632003    1.3645900    1.3708245    1.3708245
-:EIG00621:       1.3711026    1.3720561    1.3720561    1.3732830    1.3732830
-:EIG00626:       1.3741313    1.3759762    1.3759762    1.3763749    1.3770086
-:EIG00631:       1.3783585    1.3783585    1.3793424    1.3818672    1.3819681
-:EIG00636:       1.3819681    1.3841114    1.3841114    1.3846158    1.3847598
-:EIG00641:       1.3847598    1.3848552    1.3848552    1.3850479    1.3906433
-:EIG00646:       1.3963880    1.3963880    1.3969619    1.4167132    1.4171512
- 
-:EIG00651:       1.4171512    1.4173722    1.4200871    1.4264767    1.4264767
-:EIG00656:       1.4273856    1.4273856    1.4320739    1.4320739    1.4327418
-:EIG00661:       1.4346534    1.4346534    1.4352872    1.4352872    1.4357210
-:EIG00666:       1.4369823    1.4374397    1.4422272    1.4445042    1.4445042
-:EIG00671:       1.4475757    1.4509620    1.4509620    1.4515579    1.4515579
-:EIG00676:       1.4528803    1.4530863    1.4530863    1.4618908    1.4618908
-:EIG00681:       1.4629487    1.4651119    1.4697360    1.4697360    1.4720333
-:EIG00686:       1.4735723    1.4735723    1.4739617    1.4739617    1.4742836
-:EIG00691:       1.4754173    1.4801044    1.4801044    1.4807005    1.4901068
-:EIG00696:       1.4904972    1.4904972    1.4924952    1.4924952    1.4963272
- 
-:EIG00701:       1.4963272    1.4964373    1.4986784    1.5022338    1.5022338
-:EIG00706:       1.5042413    1.5042413    1.5044472    1.5051527    1.5056846
-:EIG00711:       1.5056846    1.5067511    1.5067511    1.5067568    1.5071869
-:EIG00716:       1.5071869    1.5073086    1.5245972    1.5245972    1.5257356
-:EIG00721:       1.5261836    1.5262680    1.5262680    1.5277240    1.5277240
-:EIG00726:       1.5304083    1.5416344    1.5416344    1.5427005    1.5474194
-:EIG00731:       1.5550740    1.5550740    1.5553750    1.5567932    1.5567932
-:EIG00736:       1.5584380    1.5592632    1.5692789    1.5692789    1.5725543
-:EIG00741:       1.5725543    1.5748617    1.5748617    1.5762072    1.5769487
-:EIG00746:       1.5769487    1.5771275    1.5776225    1.5776225    1.5776357
- 
-:EIG00751:       1.5820100    1.5831857    1.5845431    1.5845431    1.5845643
-:EIG00756:       1.5860706    1.5860706    1.5887244    1.5967149    1.6006869
-:EIG00761:       1.6006869    1.6037794    1.6037794    1.6040254    1.6051355
-:EIG00766:       1.6051355    1.6051731    1.6066299    1.6091273    1.6091273
-:EIG00771:       1.6098297    1.6098297    1.6107776    1.6167384    1.6183395
-:EIG00776:       1.6183395    1.6292406    1.6348788    1.6348788    1.6394065
-:EIG00781:       1.6394065    1.6399535    1.6403082    1.6424335    1.6424335
-:EIG00786:       1.6482268    1.6482268    1.6483576    1.6490757    1.6505626
-:EIG00791:       1.6505626    1.6513048    1.6515765    1.6515765    1.6528007
-:EIG00796:       1.6533416    1.6533416    1.6538744    1.6538744    1.6554279
- 
-:EIG00801:       1.6591702    1.6600127    1.6600127    1.6615174    1.6615174
-:EIG00806:       1.6624093    1.6626405    1.6626405    1.6630414    1.6640690
-:EIG00811:       1.6640690    1.6647786    1.6648491    1.6648491    1.6679617
-:EIG00816:       1.6718895    1.6767669    1.6767669    1.6790531    1.6924015
-:EIG00821:       1.6970653    1.6976966    1.6976966    1.6980021    1.6980021
-:EIG00826:       1.6991743    1.6991743    1.7017405    1.7017405    1.7033053
-:EIG00831:       1.7048139    1.7241050    1.7255943    1.7255943    1.7259290
-:EIG00836:       1.7259290    1.7297895    1.7389650    1.7555112    1.7555112
-:EIG00841:       1.7556114    1.7562850    1.7562850    1.7578405    1.7578405
-:EIG00846:       1.7582010    1.7595698    1.7595698    1.7606122    1.7606122
- 
-:EIG00851:       1.7611062    1.7636662    1.7686596    1.7686596    1.7707014
-:EIG00856:       1.7716538    1.7716538    1.7746124    1.7759884    1.7759884
-:EIG00861:       1.7810153    1.7862240    1.7866812    1.7870172    1.7870172
-:EIG00866:       1.7870739    1.7870739    1.7880611    1.7887988    1.7887988
-:EIG00871:       1.7889435    1.7889435    1.7892696    1.7903853    1.7903853
-:EIG00876:       1.7943044    1.7943044    1.7952615    1.7952615    1.7966292
-:EIG00881:       1.7973656    1.8007208    1.8015105    1.8015105    1.8075526
-:EIG00886:       1.8121120    1.8288880    1.8289508    1.8289508    1.8297125
-:EIG00891:       1.8297125    1.8331668    1.8372205    1.8372205    1.8378456
-:EIG00896:       1.8392871    1.8392871    1.8448312    1.8448312    1.8454964
- 
-:EIG00901:       1.8490770    1.8527357    1.8527357    1.8585367    1.8623811
-:EIG00906:       1.8623811    1.8681761    1.8681761    1.8709579    1.8716551
-:EIG00911:       1.8716551    1.8716568    1.8727971    1.8727971    1.8814924
-:EIG00916:       1.8866651    1.8866651    1.8893680    1.8895272    1.8895272
-:EIG00921:       1.8938210    1.8960888    1.8960888    1.9016113    1.9016113
-:EIG00926:       1.9029899    1.9037883    1.9038696    1.9038696    1.9040585
-:EIG00931:       1.9040585    1.9052045    1.9065627    1.9112005    1.9112065
-:EIG00936:       1.9112065    1.9215697    1.9215697    1.9241938    1.9250267
-:EIG00941:       1.9251095    1.9251095    1.9256040    1.9256040    1.9279990
-:EIG00946:       1.9279990    1.9286271    1.9312747    1.9395530    1.9395530
- 
-:EIG00951:       1.9395968    1.9409513    1.9409513    1.9446174    1.9446174
-:EIG00956:       1.9460159    1.9472346    1.9472346    1.9474036    1.9489576
-:EIG00961:       1.9528061    1.9528061    1.9537324    1.9539321    1.9539321
-:EIG00966:       1.9561352    1.9562051    1.9562051    1.9574207    1.9576282
-:EIG00971:       1.9577503    1.9577503    1.9609859    1.9624600    1.9636284
-:EIG00976:       1.9636284    1.9654583    1.9658166    1.9658166    1.9678166
-:EIG00981:       1.9682828    1.9682828    1.9695783    1.9701272    1.9701272
-:EIG00986:       1.9705731    1.9711539    1.9711539    1.9741326    1.9741326
-:EIG00991:       1.9746906    1.9746906    1.9765557    1.9765557    1.9767556
-:EIG00996:       1.9817114    1.9819156    1.9888880    1.9888880    1.9920813
- 
-:EIG01001:       1.9962629    1.9962629    1.9978665    1.9978665    2.0089974
-:EIG01006:       2.0089974    2.0091577    2.0093691    2.0183406    2.0217777
-:EIG01011:       2.0217777    2.0224417    2.0227135    2.0230657    2.0230657
-:EIG01016:       2.0236633    2.0246502    2.0246502    2.0263636    2.0263636
-:EIG01021:       2.0350660    2.0452427    2.0452427    2.0466375    2.0476045
-:EIG01026:       2.0477161    2.0477161    2.0481209    2.0486420    2.0487021
-:EIG01031:       2.0487021    2.0507527    2.0507527    2.0516715    2.0530199
-:EIG01036:       2.0530199    2.0545646    2.0545646    2.0587877    2.0587877
-:EIG01041:       2.0589159    2.0612442    2.0613153    2.0613153    2.0625808
-:EIG01046:       2.0625808    2.0644069    2.0650042    2.0650350    2.0650350
- 
-:EIG01051:       2.0715431    2.0724660    2.0724660    2.0740435    2.0742582
-:EIG01056:       2.0742582    2.0922519    2.0935240    2.0935240    2.0970467
-:EIG01061:       2.0993235    2.0993235    2.1067019    2.1085454    2.1085454
-:EIG01066:       2.1093594    2.1102388    2.1102388    2.1104222    2.1111215
-:EIG01071:       2.1117131    2.1117131    2.1158507    2.1158507    2.1166645
-:EIG01076:       2.1170848    2.1170848    2.1174912    2.1174912    2.1181321
-:EIG01081:       2.1215709    2.1218709    2.1218709    2.1228460    2.1228460
-:EIG01086:       2.1232783    2.1277191    2.1400491    2.1400491    2.1504340
-:EIG01091:       2.1504340    2.1510002    2.1519444    2.1519444    2.1535986
-:EIG01096:       2.1539159    2.1539226    2.1568506    2.1568506    2.1589451
- 
-:EIG01101:       2.1589451    2.1597671    2.1621274    2.1621274    2.1627185
-:EIG01106:       2.1627185    2.1627971    2.1632491    2.1632491    2.1634846
-:EIG01111:       2.1636941    2.1650656    2.1650656    2.1656085    2.1656085
-:EIG01116:       2.1700578    2.1701994    2.1703825    2.1703825    2.1705066
-:EIG01121:       2.1722999    2.1722999    2.1757386    2.1763437    2.1763437
-:EIG01126:       2.1820724    2.1841792    2.1841792    2.1847526    2.1857098
-:EIG01131:       2.1858617    2.1863738    2.1863738    2.1864041    2.1864041
-:EIG01136:       2.1871706    2.1871706    2.1878324    2.1878324    2.1902932
-:EIG01141:       2.1909851    2.1930456    2.1930456    2.1981260    2.1999839
-:EIG01146:       2.2003358    2.2003358    2.2018304    2.2018304    2.2023454
- 
-:EIG01151:       2.2068138    2.2078988    2.2078988    2.2086039    2.2088602
-:EIG01156:       2.2088602    2.2090493    2.2090493    2.2099823    2.2099823
-:EIG01161:       2.2101056    2.2111414    2.2118364    2.2118364    2.2120247
-:EIG01166:       2.2127047    2.2137625    2.2137625    2.2149229    2.2167710
-:EIG01171:       2.2167710    2.2169264    2.2183501    2.2183501    2.2200783
-:EIG01176:       2.2203186    2.2203186    2.2206907    2.2206907    2.2211095
-:EIG01181:       2.2216532    2.2216532    2.2223443    2.2223443    2.2231941
-:EIG01186:       2.2247131    2.2253009    2.2253009    2.2286696    2.2308066
-:EIG01191:       2.2431612    2.2433136    2.2433136    2.2434405    2.2434405
-:EIG01196:       2.2446869    2.2448233    2.2448233    2.2489757    2.2489757
- 
-:EIG01201:       2.2498696    2.2526332    2.2526332    2.2544279    2.2557824
-:EIG01206:       2.2557824    2.2566319    2.2576906    2.2603388    2.2603388
-:EIG01211:       2.2717803    2.2717803    2.2723253    2.2739032    2.2739032
-:EIG01216:       2.2750494    2.2930350    2.3049794    2.3049794    2.3065700
-:EIG01221:       2.3103483    2.3103483    2.3369439    2.3410787    2.3410787
-:EIG01226:       2.3436484    2.3436484    2.3443320    2.3464861    2.3484919
-:EIG01231:       2.3489768    2.3489768    2.3511223    2.3511223    2.3511288
-:EIG01236:       2.3547102    2.3559950    2.3559950    2.3565866    2.3565866
-:EIG01241:       2.3609351    2.3789022    2.3789022    2.3793328    2.3810113
-:EIG01246:       2.3810113    2.3868199    2.3946344    2.3947840    2.3947840
- 
-:EIG01251:       2.3954963    2.3954963    2.3969297    2.3969297    2.3982694
-:EIG01256:       2.3984703    2.3986212    2.3991916    2.3991916    2.3996688
-:EIG01261:       2.3997330    2.3997330    2.4021139    2.4021139    2.4045969
-:EIG01266:       2.4045969    2.4099324    2.4099324    2.4100540    2.4127706
-:EIG01271:       2.4130001    2.4130001    2.4133098    2.4135227    2.4135227
-:EIG01276:       2.4143514    2.4160905    2.4160905    2.4165924    2.4177827
-:EIG01281:       2.4179267    2.4179267    2.4186502    2.4186502    2.4198867
-:EIG01286:       2.4198867    2.4203462    2.4208358    2.4208358    2.4216230
-:EIG01291:       2.4216230    2.4231553    2.4243838    2.4278501    2.4278501
-:EIG01296:       2.4318689    2.4360382    2.4399944    2.4403449    2.4403449
- 
-:EIG01301:       2.4410255    2.4422719    2.4422719    2.4424476    2.4424476
-:EIG01306:       2.4431769    2.4431769    2.4450726    2.4510207    2.4510207
-:EIG01311:       2.4521204    2.4522952    2.4522952    2.4541845    2.4558740
-:EIG01316:       2.4558740    2.4606607    2.4619891    2.4620516    2.4620516
-:EIG01321:       2.4672179    2.4679337    2.4679337    2.4690039    2.4690039
-:EIG01326:       2.4696749    2.4713209    2.4713209    2.4725482    2.4729631
-:EIG01331:       2.4729631    2.4752089    2.4752089    2.4780698    2.4804815
-:EIG01336:       2.4830614    2.4830614    2.4838923    2.4889397    2.4906496
-:EIG01341:       2.4906496    2.4912253    2.4912253    2.4971610
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454890   -0.398942  2.00000000
-:BAN00090:  90   -0.437558   -0.396886  2.00000000
-:BAN00091:  91   -0.433545   -0.390949  2.00000000
-:BAN00092:  92   -0.395736   -0.369698  2.00000000
-:BAN00093:  93   -0.383144   -0.307568  2.00000000
-:BAN00094:  94   -0.382635   -0.307568  2.00000000
-:BAN00095:  95   -0.375957   -0.307262  2.00000000
-:BAN00096:  96   -0.340191   -0.299906  2.00000000
-:BAN00097:  97   -0.305816   -0.268447  2.00000000
-:BAN00098:  98   -0.221750   -0.204688  1.89902791
-:BAN00099:  99   -0.205201   -0.193441  0.10097209
-:BAN00100: 100   -0.197617   -0.193441  0.00000000
-:BAN00101: 101   -0.156408   -0.100091  0.00000000
-:BAN00102: 102   -0.099439   -0.071651  0.00000000
-:BAN00103: 103   -0.098577   -0.058628  0.00000000
-:BAN00104: 104   -0.090786   -0.043049  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051577797
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828009
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1461 -0.6431    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45349    -5.10237     4.64890       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970089
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53585    -0.50756    -2.55076     4.08661       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970601
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48435    -0.12203    -2.64793     4.13227       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981026
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21184    -0.19187    -2.30303     4.51488       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980953
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7222    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46474    -2.13428    -2.33047       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992242
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83878    -1.52009    -2.31871       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987346
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61782    -2.31744    -2.30037       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982036
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72885    -2.29377    -2.43506       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983001
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49732    -2.31458    -2.18277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62960    -2.30998    -2.31964       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71158    -2.32203    -2.38956       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984886
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21609    -0.05208    -2.23976     4.45585       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986226
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.245062      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880999690
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.248170752      0.000000000      0.000000000    163.248170752
-
-:1S 001: 1S                 -19.801512749 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.246633473      2.259580653     21.126138530      0.000000000
-
-:1S 002: 1S                 -19.739713071 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.522665150    -35.274517627     -4.191437170      0.000000000
-
-:1S 003: 1S                 -19.734676197 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.710868323     -0.965324139     13.676843915      0.000000000
-
-:1S 004: 1S                 -19.721544350 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.165051955      0.000000000      0.000000000     -5.165051955
-
-:1S 005: 1S                 -19.719922426 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.644564018      0.000000000      0.000000000    -13.644564018
-
-:1S 006: 1S                 -19.705252727 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.336702233      0.000000000      0.000000000      1.336702233
-
-:1S 007: 1S                 -19.720631955 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.274791939      0.000000000      0.000000000      6.274791939
-
-:1S 008: 1S                 -19.714720178 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.564864717      0.000000000      0.000000000     -6.564864717
-
-:1S 009: 1S                 -19.718061969 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.345584804      0.000000000      0.000000000     -0.345584804
-
-:1S 010: 1S                 -19.718099902 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.476998665      0.000000000      0.000000000     -4.476998665
-
-:1S 011: 1S                 -19.711749996 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.286913977     -3.260150486     -4.162076190      0.000000000
-
-:1S 012: 1S                 -19.710584516 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700866735 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778124        0.000000      122.811055      127.589179
-:RTO002:   2        4.611232        0.000000      122.765176      127.376408
-:RTO003:   3        4.610190        0.000000      122.763689      127.373879
-:RTO004:   4        4.607477        0.000000      122.759041      127.366517
-:RTO005:   5        4.605640        0.000000      122.758789      127.364429
-:RTO006:   6        4.606439        0.000000      122.752307      127.358746
-:RTO007:   7        4.610182        0.000000      122.755725      127.365906
-:RTO008:   8        4.610607        0.000000      122.758562      127.369169
-:RTO009:   9        4.604264        0.000000      122.757790      127.362054
-:RTO010:  10        4.607987        0.000000      122.757657      127.365644
-:RTO011:  11        4.610080        0.000000      122.758172      127.368252
-:RTO012:  12        4.601879        0.000000      122.756911      127.358790
-:RTO013:  13        4.590471        0.000000      122.756823      127.347294
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4144138
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277686
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698428
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703556
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807808
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807054
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9919960
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9870999
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817893
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827522
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834218
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824192
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846401
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859795
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4337243
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217034
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692961
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704416
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808092
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813079
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928239
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872384
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819382
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834363
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835604
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825590
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853834
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869917
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072975
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006484
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001665
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000502
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007247
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009938
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001618
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001719
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008178
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001606
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001612
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008877
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012092
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072975 for atom    1 spin 1)      0.0008815
-:BIG check (qbig,qrms,qtot)    0.243D-02   0.134D-02   0.882D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          31        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70133 DISTAN  1.110E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.783E-02 % 
- Step History
- 1  1.6421E-01  1.0402E+00  4.4172E-03  1.0000E+00
- 2  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 3  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 4  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 5  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 6  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 7  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 8  1.5893E-01  9.5541E-01  2.8340E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   23
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.542117E+00   0.000000E+00   9.244489E-03   6.931475E+00   9.418605E+00   0.000000E+00
-   2   6.543130E-01   0.000000E+00   6.371790E-01   1.038625E+00   1.759498E+00   0.000000E+00
-   3   7.560796E-03   0.000000E+00   6.150196E-01   2.278163E-02   1.207098E-02   1.298005E-02
-   4   1.408032E-03   0.000000E+00   6.669837E-01   5.028695E-03   1.207098E-02  -1.298005E-02
-   5   3.595608E-04   0.000000E+00   5.853222E-01   1.823673E-03   3.004574E-03   0.000000E+00
-   6   1.610712E-05   0.000000E+00   1.714673E-02   2.613538E-04   5.219622E-04   0.000000E+00
-   7   1.462118E-08   0.000000E+00   2.003167E-02   4.002336E-06   4.259727E-06   0.000000E+00
-   8   1.505852E-06   0.000000E+00   6.548482E-01   3.927687E-08   3.341082E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.171D+01  0.273D+01
-:INFO :   Ratio Explained   8.043E-07
-Expected diagonalization  5.9605E-08  2.5000E-04
-:INFO :  Singular value   9.635E+00 Weight   1.000E+00 Projections   2.374E-02 -2.704E-02
-:INFO :  Singular value   1.759E+00 Weight   1.000E+00 Projections   8.969E-06  6.087E-03
-:INFO :  Singular value   2.756E-02 Weight   9.999E-01 Projections   1.268E-03  1.569E-02
-:INFO :  Singular value   1.260E-02 Weight   9.996E-01 Projections  -7.341E-05 -2.528E-02
-:INFO :  Singular value   2.769E-03 Weight   9.919E-01 Projections  -2.407E-03  9.915E-03
-:INFO :  Singular value   5.034E-04 Weight   8.022E-01 Projections   2.453E-02  6.955E-03
-:INFO :  Singular value   4.242E-06 Weight   2.879E-04 Projections   2.505E-02  3.276E-06
-:INFO :  Singular value   3.339E-08 Weight   1.784E-08 Projections  -2.769E-04 -3.639E-09
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.06  5.188E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.64  1.346E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.159D+00  0.200D+00  0.842D+02  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.016 PRED 0.003 NEXT 0.002 COND 1.20E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       7.38
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.506E-04 |PRATT|= 5.086E-02 ANGLE=  33.8 DEGREES
-:DIRQ :  |MSR1|= 2.673E-04 |PRATT|= 5.085E-02 ANGLE=  34.3 DEGREES
-:DIR  :  |MSR1|= 3.664E-04 |PRATT|= 7.192E-02 ANGLE=  34.1 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336702
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217105
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692991
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704423
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808103
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813075
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928225
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872397
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819398
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834355
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835617
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825592
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853832
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869907
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707937
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.674          0.000          0.000        -25.674 partial forces
-:FOR002:   2.ATOM         50.732        -50.540          4.406          0.000 partial forces
-:FOR003:   3.ATOM         10.776          0.017         10.776          0.000 partial forces
-:FOR004:   4.ATOM          6.481         -5.355         -3.651          0.000 partial forces
-:FOR005:   5.ATOM          4.017          0.000          0.000          4.017 partial forces
-:FOR006:   6.ATOM         34.499          0.000          0.000         34.499 partial forces
-:FOR007:   7.ATOM          2.674          0.000          0.000         -2.674 partial forces
-:FOR008:   8.ATOM          9.010          0.000          0.000         -9.010 partial forces
-:FOR009:   9.ATOM          4.809          0.000          0.000          4.809 partial forces
-:FOR010:  10.ATOM          0.702          0.000          0.000          0.702 partial forces
-:FOR011:  11.ATOM          1.823          0.000          0.000          1.823 partial forces
-:FOR012:  12.ATOM          3.337          1.861          2.770          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.837         22.234          0.000 partial forces
-:FCA002:   2.ATOM                       -50.540          4.406          0.000 partial forces
-:FCA003:   3.ATOM                         0.017         10.776          0.000 partial forces
-:FCA004:   4.ATOM                        -5.355         -3.651          0.000 partial forces
-:FCA005:   5.ATOM                         2.009          3.479          0.000 partial forces
-:FCA006:   6.ATOM                        17.250         29.877          0.000 partial forces
-:FCA007:   7.ATOM                        -2.674          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.505         -7.803          0.000 partial forces
-:FCA009:   9.ATOM                         4.809          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.351          0.608          0.000 partial forces
-:FCA011:  11.ATOM                         1.823          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.861          2.770          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.822857434    14.822857434     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.358607533   -24.773474930     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.019968023    10.786226694     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.183514079    -6.742842409     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.319296330     4.638592661     0.000000000 partial forces
-:FGL006:   6.ATOM                19.918113924    39.836227848     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.088080868    -1.544040434     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.201720051   -10.403440102     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.553429534     2.776714767     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.405245126     0.810490252     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.105332229     1.052666115     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.148614785     3.844438661     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE033: 33. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.76026   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12250     0.19382
-                               V22  TOT/SRF=     1.25608    -1.00295
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12405    0.00000    0.00000       -1.12405    0.00000    0.00000
-              0.00000   -3.63621    0.00000        0.00000   -3.63621    0.00000
-              0.00000    0.00000    4.76026        0.00000    0.00000    4.76026
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52774
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22272   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92493    -1.05267
-                               V22  TOT/SRF=     0.36904    -0.09772
-                               V22M TOT/SRF=    -0.54435    -0.04467
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74232   -0.54435    0.00000       -0.45370    0.00000    0.00000
-             -0.54435   -1.48040    0.00000        0.00000   -1.76901    0.00000
-              0.00000    0.00000    2.22272        0.00000    0.00000    2.22272
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5302  0.0000
-                                     -0.5302  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59176
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31096   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00135    -1.00573
-                               V22  TOT/SRF=     0.54352    -0.00447
-                               V22M TOT/SRF=    -0.09180     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61196   -0.09180    0.00000       -0.60427    0.00000    0.00000
-             -0.09180   -1.69900    0.00000        0.00000   -1.70670    0.00000
-              0.00000    0.00000    2.31096        0.00000    0.00000    2.31096
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47704
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70001   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33828    -0.99701
-                               V22  TOT/SRF=     0.03097    -0.01046
-                               V22M TOT/SRF=    -0.18122    -0.00029
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31903   -0.18122    0.00000       -1.16615    0.00000    0.00000
-             -0.18122   -1.38098    0.00000        0.00000   -1.53386    0.00000
-              0.00000    0.00000    2.70001        0.00000    0.00000    2.70001
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8436  0.0000
-                                     -0.8436  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13619
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63487   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21714     0.50201
-                               V22  TOT/SRF=     1.93215    -0.86204
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63487    0.00000    0.00000        2.63487    0.00000    0.00000
-              0.00000   -1.22943    0.00000        0.00000   -1.22943    0.00000
-              0.00000    0.00000   -1.40543        0.00000    0.00000   -1.40543
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06680
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90493   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16084     0.53935
-                               V22  TOT/SRF=     1.23472    -0.95284
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90493    0.00000    0.00000        1.90493    0.00000    0.00000
-              0.00000   -0.56451    0.00000        0.00000   -0.56451    0.00000
-              0.00000    0.00000   -1.34043        0.00000    0.00000   -1.34043
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40732
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77923   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21827     0.48675
-                               V22  TOT/SRF=     2.07586    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77923    0.00000    0.00000        2.77923    0.00000    0.00000
-              0.00000   -1.37250    0.00000        0.00000   -1.37250    0.00000
-              0.00000    0.00000   -1.40674        0.00000    0.00000   -1.40674
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01232
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91607   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30516     0.50417
-                               V22  TOT/SRF=     2.16253    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91607    0.00000    0.00000        2.91607    0.00000    0.00000
-              0.00000   -1.40900    0.00000        0.00000   -1.40900    0.00000
-              0.00000    0.00000   -1.50707        0.00000    0.00000   -1.50707
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03363
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66366   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09778     0.50146
-                               V22  TOT/SRF=     2.02985    -0.86349
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66366    0.00000    0.00000        2.66366    0.00000    0.00000
-              0.00000   -1.39605    0.00000        0.00000   -1.39605    0.00000
-              0.00000    0.00000   -1.26761        0.00000    0.00000   -1.26761
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04822
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81679   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22275     0.49599
-                               V22  TOT/SRF=     2.11084    -0.85694
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81679    0.00000    0.00000        2.81679    0.00000    0.00000
-              0.00000   -1.40489    0.00000        0.00000   -1.40489    0.00000
-              0.00000    0.00000   -1.41190        0.00000    0.00000   -1.41190
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90267   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29118     0.48537
-                               V22  TOT/SRF=     2.15721    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90267    0.00000    0.00000        2.90267    0.00000    0.00000
-              0.00000   -1.41175    0.00000        0.00000   -1.41175    0.00000
-              0.00000    0.00000   -1.49092        0.00000    0.00000   -1.49092
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02728
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61272   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26268    -1.00630
-                               V22  TOT/SRF=     0.02298     0.01016
-                               V22M TOT/SRF=    -0.04273     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28338   -0.04273    0.00000       -1.25784    0.00000    0.00000
-             -0.04273   -1.32934    0.00000        0.00000   -1.35488    0.00000
-              0.00000    0.00000    2.61272        0.00000    0.00000    2.61272
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5976  0.0000
-                                     -0.5976  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03714
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38523   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06567    -1.02357
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19262    0.00000    0.00000       -1.19262    0.00000    0.00000
-              0.00000   -1.19262    0.00000        0.00000   -1.19262    0.00000
-              0.00000    0.00000    2.38523        0.00000    0.00000    2.38523
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.834413348      0.000000000      0.000000000   -188.834413348
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.363146656    -52.787589463    -16.689769513      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.312665649     35.269535916     14.963962889      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.867188935     -4.388354887    -17.319895549      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.173776621      0.000000000      0.000000000      9.173776621
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.138441767      0.000000000      0.000000000     48.138441767
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.016524292      0.000000000      0.000000000     -4.016524292
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.293215854      0.000000000      0.000000000    -15.293215854
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.370799026      0.000000000      0.000000000     11.370799026
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.053424497      0.000000000      0.000000000      1.053424497
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.299743667      0.000000000      0.000000000      6.299743667
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.619529002      5.120130180      6.934013784      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707442E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707442E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904007E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904007E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907161E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907161E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866850E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866850E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894057E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894057E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146413E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146413E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893005E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893005E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884231E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884231E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912414E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912414E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889916E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889916E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887372E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887372E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955259E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955259E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977355E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977355E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20645993   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83346  -2.69370  -1.13976 v5,v5c,v5x  -0.00906   0.12968  -0.13874
-:VZERY:v0,v0c,v0x  -0.17550   0.00000  -0.17550 v5,v5c,v5x  -0.17550   0.00000  -0.17550
-:VZERX:v0,v0c,v0x  -0.27548  -0.08304  -0.19244 v5,v5c,v5x  -0.12033   0.04147  -0.16181
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4052
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642731   -1.6011475   -1.6011475   -1.5965138   -1.5965138
-:EIG00006:      -1.5955003   -1.5630573   -1.4624832   -1.4616549   -1.4616549
-:EIG00011:      -1.4551595   -1.4551595   -1.4313781   -1.3947817   -1.3947817
-:EIG00016:      -1.3932425   -1.3868172   -1.3868172   -1.3284256   -1.2344172
-:EIG00021:      -1.2327841   -1.2327841   -1.2292360   -1.2292360   -1.1866092
-:EIG00026:      -1.1573309   -1.1571101   -1.1571101   -1.1370951   -1.1370951
-:EIG00031:      -1.0990547   -1.0580178   -1.0569536   -1.0569536   -1.0364639
-:EIG00036:      -1.0364639   -0.9591757   -0.8804946   -0.8804946   -0.8804298
-:EIG00041:      -0.8739431   -0.8739431   -0.8673609   -0.8658403   -0.8631948
-:EIG00046:      -0.8631948   -0.8283203   -0.8283203   -0.7741968   -0.7624621
- 
-:EIG00051:      -0.7587045   -0.7568632   -0.7568632   -0.7294295   -0.7294295
-:EIG00056:      -0.7132367   -0.6844097   -0.6844097   -0.6806265   -0.6806265
-:EIG00061:      -0.6804007   -0.6698563   -0.6688579   -0.6688579   -0.6653720
-:EIG00066:      -0.6653720   -0.6652915   -0.6650296   -0.6626134   -0.6626134
-:EIG00071:      -0.6467533   -0.5840170   -0.5840170   -0.5427102   -0.5360956
-:EIG00076:      -0.5360956   -0.5323459   -0.5256712   -0.5245092   -0.5245092
-:EIG00081:      -0.5217657   -0.5217657   -0.5118333   -0.4979016   -0.4566899
-:EIG00086:      -0.4566899   -0.4563094   -0.4548906   -0.4548906   -0.4335466
-:EIG00091:      -0.4335466   -0.3957350   -0.3075695   -0.3075695   -0.3072617
-:EIG00096:      -0.3058164   -0.3058164   -0.2210671   -0.1934140   -0.1934140
- 
-:EIG00101:      -0.1000913   -0.0985793   -0.0985793   -0.0907852   -0.0907852
-:EIG00106:      -0.0374360    0.0420614    0.0420614    0.0468450    0.0489797
-:EIG00111:       0.0524987    0.0524987    0.1019801    0.1090092    0.1093025
-:EIG00116:       0.1411195    0.1411370    0.1411370    0.1441353    0.1441353
-:EIG00121:       0.1535189    0.1722715    0.1792906    0.1792906    0.1855547
-:EIG00126:       0.1855547    0.1886619    0.1977622    0.1984243    0.1984243
-:EIG00131:       0.2001639    0.2001639    0.2012207    0.2040120    0.2064219
-:EIG00136:       0.2064219    0.2067203    0.2067203    0.2087216    0.2133776
-:EIG00141:       0.2821016    0.2826620    0.2845194    0.2845194    0.2850912
-:EIG00146:       0.2850912    0.3069653    0.3078111    0.3078111    0.3099144
- 
-:EIG00151:       0.3099144    0.3130462    0.3251515    0.3307924    0.3313970
-:EIG00156:       0.3313970    0.3332562    0.3332562    0.3383349    0.3393344
-:EIG00161:       0.3393344    0.3402169    0.3431168    0.3465920    0.3465920
-:EIG00166:       0.3669625    0.3870684    0.3893521    0.3893521    0.3893993
-:EIG00171:       0.3897570    0.3897570    0.3928156    0.3995461    0.3995461
-:EIG00176:       0.4007395    0.4007395    0.4011313    0.4022752    0.4059410
-:EIG00181:       0.4059410    0.4064867    0.4100375    0.4100375    0.4247972
-:EIG00186:       0.4263393    0.4263393    0.4281456    0.4281456    0.4285807
-:EIG00191:       0.4338523    0.4338523    0.4344337    0.4344337    0.4347761
-:EIG00196:       0.4389490    0.4419850    0.4501151    0.4501151    0.4618741
- 
-:EIG00201:       0.4618741    0.4654740    0.4654740    0.4656312    0.4731207
-:EIG00206:       0.4731207    0.4739182    0.4739182    0.4742449    0.4744119
-:EIG00211:       0.4812726    0.4825572    0.4825572    0.4849892    0.4849892
-:EIG00216:       0.4875800    0.4876228    0.4876228    0.4880440    0.4880440
-:EIG00221:       0.4882980    0.4885787    0.4959283    0.4973184    0.4973184
-:EIG00226:       0.4988234    0.4988234    0.4991280    0.5005907    0.5005907
-:EIG00231:       0.5017812    0.5023271    0.5023271    0.5062957    0.5572059
-:EIG00236:       0.5692584    0.5713292    0.5713292    0.5715517    0.5720974
-:EIG00241:       0.5720974    0.5939294    0.5969718    0.5972744    0.5972744
-:EIG00246:       0.5987573    0.5987573    0.5997163    0.6014236    0.6014236
- 
-:EIG00251:       0.6051867    0.6051867    0.6056413    0.6067243    0.6070719
-:EIG00256:       0.6184987    0.6184987    0.6191338    0.6193336    0.6193336
-:EIG00261:       0.6193380    0.6241882    0.6264773    0.6264773    0.6307679
-:EIG00266:       0.6312001    0.6312001    0.6325356    0.6358344    0.6358344
-:EIG00271:       0.6463359    0.6473580    0.6473580    0.6508178    0.6508178
-:EIG00276:       0.6511483    0.6522227    0.6522227    0.6664438    0.6747115
-:EIG00281:       0.6747115    0.6751259    0.6751259    0.6757336    0.6757670
-:EIG00286:       0.6818720    0.6870589    0.6870589    0.6882105    0.6882105
-:EIG00291:       0.6890407    0.6895736    0.6895736    0.6921087    0.6935068
-:EIG00296:       0.6935068    0.6957003    0.7000725    0.7002113    0.7007631
- 
-:EIG00301:       0.7012347    0.7012347    0.7022336    0.7022336    0.7060496
-:EIG00306:       0.7123228    0.7132470    0.7132470    0.7143888    0.7143888
-:EIG00311:       0.7144294    0.7173445    0.7173445    0.7176484    0.7181262
-:EIG00316:       0.7181262    0.7185363    0.7185363    0.7246642    0.7670322
-:EIG00321:       0.7676900    0.7676900    0.7685935    0.7690430    0.7690430
-:EIG00326:       0.7747894    0.7751354    0.7768646    0.7768646    0.7781482
-:EIG00331:       0.7781482    0.7785013    0.7848872    0.7869050    0.7876749
-:EIG00336:       0.7876749    0.7876899    0.7876899    0.7885727    0.7885727
-:EIG00341:       0.7888528    0.7893553    0.7894392    0.7894392    0.7999077
-:EIG00346:       0.8076524    0.8081497    0.8081497    0.8086504    0.8086504
- 
-:EIG00351:       0.8097534    0.8097534    0.8099631    0.8101048    0.8113815
-:EIG00356:       0.8113815    0.8146119    0.8146119    0.8366151    0.8549838
-:EIG00361:       0.8588180    0.8588180    0.8626203    0.8626203    0.8631779
-:EIG00366:       0.8633689    0.8634382    0.8634382    0.8650391    0.8650391
-:EIG00371:       0.8691069    0.8691069    0.8694009    0.8719339    0.8758285
-:EIG00376:       0.8758285    0.8768123    0.8768123    0.8778932    0.8778996
-:EIG00381:       0.8782559    0.8800768    0.8805369    0.8805369    0.8822667
-:EIG00386:       0.8825435    0.8825435    0.9019682    0.9019682    0.9027127
-:EIG00391:       0.9027127    0.9030407    0.9030407    0.9036624    0.9038509
-:EIG00396:       0.9046054    0.9052049    0.9052049    0.9073146    0.9076467
- 
-:EIG00401:       0.9086712    0.9086712    0.9109333    0.9109333    0.9114708
-:EIG00406:       0.9208670    0.9208670    0.9223572    0.9276131    0.9276131
-:EIG00411:       0.9283852    0.9290368    0.9290368    0.9513706    0.9575084
-:EIG00416:       0.9575084    0.9583067    0.9583166    0.9587251    0.9587251
-:EIG00421:       0.9603894    0.9603894    0.9631207    0.9698976    0.9698976
-:EIG00426:       0.9801286    0.9803632    0.9803632    0.9808531    0.9832098
-:EIG00431:       0.9832098    0.9936103    0.9953462    0.9962844    0.9962844
-:EIG00436:       0.9963636    0.9974524    0.9974524    0.9979959    0.9994788
-:EIG00441:       0.9994788    1.0017130    1.0017130    1.0039204    1.0113961
-:EIG00446:       1.0113961    1.0115422    1.0134056    1.0134056    1.0163451
- 
-:EIG00451:       1.0220897    1.0220897    1.0240026    1.0270617    1.0326247
-:EIG00456:       1.0326247    1.0332046    1.0332046    1.0351245    1.0351245
-:EIG00461:       1.0355852    1.0371848    1.0372081    1.0410687    1.0410687
-:EIG00466:       1.0465153    1.0465153    1.0496958    1.0579614    1.0609882
-:EIG00471:       1.0611623    1.0611623    1.0623322    1.0623322    1.0643136
-:EIG00476:       1.0643492    1.0643492    1.0712992    1.0712992    1.0804148
-:EIG00481:       1.0975271    1.1297707    1.1298375    1.1298375    1.1339826
-:EIG00486:       1.1339826    1.1493432    1.1526804    1.1526804    1.1557701
-:EIG00491:       1.1562924    1.1562924    1.1572607    1.1584830    1.1584830
-:EIG00496:       1.1594248    1.1594248    1.1663750    1.1755540    1.1821409
- 
-:EIG00501:       1.1840783    1.1840783    1.1846026    1.1849263    1.1849263
-:EIG00506:       1.1887883    1.1937084    1.1997018    1.1997018    1.2015636
-:EIG00511:       1.2039802    1.2039802    1.2081412    1.2081412    1.2093105
-:EIG00516:       1.2093105    1.2094488    1.2119340    1.2123841    1.2132078
-:EIG00521:       1.2132078    1.2146614    1.2146614    1.2146697    1.2150960
-:EIG00526:       1.2150960    1.2165319    1.2165319    1.2184900    1.2231638
-:EIG00531:       1.2231638    1.2237153    1.2239083    1.2272752    1.2273426
-:EIG00536:       1.2273426    1.2286321    1.2286321    1.2311003    1.2378410
-:EIG00541:       1.2378410    1.2391853    1.2402625    1.2404151    1.2404151
-:EIG00546:       1.2404517    1.2410776    1.2410776    1.2412346    1.2412346
- 
-:EIG00551:       1.2416792    1.2431944    1.2433577    1.2433577    1.2508434
-:EIG00556:       1.2508434    1.2545216    1.2589566    1.2714135    1.2714135
-:EIG00561:       1.2730101    1.2739631    1.2739631    1.2775924    1.2779526
-:EIG00566:       1.2779526    1.2799201    1.2807398    1.2807398    1.2821533
-:EIG00571:       1.2950135    1.2959233    1.2975734    1.2975734    1.2998732
-:EIG00576:       1.2998732    1.3016556    1.3016556    1.3039001    1.3154968
-:EIG00581:       1.3159813    1.3159813    1.3170879    1.3197182    1.3197182
-:EIG00586:       1.3226343    1.3226343    1.3242317    1.3242317    1.3249511
-:EIG00591:       1.3263060    1.3270649    1.3270649    1.3311589    1.3341795
-:EIG00596:       1.3361460    1.3361460    1.3479340    1.3481899    1.3482042
- 
-:EIG00601:       1.3482042    1.3488572    1.3488572    1.3496689    1.3496689
-:EIG00606:       1.3501405    1.3501405    1.3508213    1.3508213    1.3512612
-:EIG00611:       1.3584400    1.3584400    1.3589939    1.3607165    1.3622597
-:EIG00616:       1.3622597    1.3631906    1.3645925    1.3707818    1.3707818
-:EIG00621:       1.3710848    1.3720322    1.3720322    1.3732216    1.3732216
-:EIG00626:       1.3740725    1.3759392    1.3759392    1.3764029    1.3768949
-:EIG00631:       1.3783478    1.3783478    1.3793031    1.3818698    1.3819502
-:EIG00636:       1.3819502    1.3840549    1.3840549    1.3846159    1.3847214
-:EIG00641:       1.3847214    1.3848506    1.3848506    1.3850426    1.3905258
-:EIG00646:       1.3963818    1.3963818    1.3969562    1.4167109    1.4171484
- 
-:EIG00651:       1.4171484    1.4173720    1.4200882    1.4264749    1.4264749
-:EIG00656:       1.4273903    1.4273903    1.4320723    1.4320723    1.4327307
-:EIG00661:       1.4346355    1.4346355    1.4352375    1.4352375    1.4357281
-:EIG00666:       1.4369760    1.4374169    1.4422118    1.4445010    1.4445010
-:EIG00671:       1.4474349    1.4509435    1.4509435    1.4515148    1.4515148
-:EIG00676:       1.4529667    1.4530587    1.4530587    1.4618827    1.4618827
-:EIG00681:       1.4629185    1.4650978    1.4697111    1.4697111    1.4719973
-:EIG00686:       1.4735427    1.4735427    1.4739556    1.4739556    1.4742448
-:EIG00691:       1.4754165    1.4800944    1.4800944    1.4806557    1.4900840
-:EIG00696:       1.4904992    1.4904992    1.4924833    1.4924833    1.4963147
- 
-:EIG00701:       1.4963147    1.4964329    1.4985617    1.5022219    1.5022219
-:EIG00706:       1.5042095    1.5042095    1.5044461    1.5050608    1.5056636
-:EIG00711:       1.5056636    1.5067012    1.5067012    1.5067555    1.5071628
-:EIG00716:       1.5071628    1.5073052    1.5245587    1.5245587    1.5257144
-:EIG00721:       1.5261823    1.5262290    1.5262290    1.5277163    1.5277163
-:EIG00726:       1.5302574    1.5416308    1.5416308    1.5426692    1.5473708
-:EIG00731:       1.5550522    1.5550522    1.5553271    1.5567266    1.5567266
-:EIG00736:       1.5582913    1.5592378    1.5692766    1.5692766    1.5725532
-:EIG00741:       1.5725532    1.5748538    1.5748538    1.5762004    1.5769409
-:EIG00746:       1.5769409    1.5771187    1.5776103    1.5776103    1.5776379
- 
-:EIG00751:       1.5819881    1.5830655    1.5845049    1.5845049    1.5845517
-:EIG00756:       1.5860621    1.5860621    1.5886947    1.5966055    1.6006561
-:EIG00761:       1.6006561    1.6037857    1.6037857    1.6039980    1.6051310
-:EIG00766:       1.6051310    1.6051723    1.6066287    1.6091007    1.6091007
-:EIG00771:       1.6098292    1.6098292    1.6107238    1.6167048    1.6183131
-:EIG00776:       1.6183131    1.6292363    1.6348790    1.6348790    1.6393676
-:EIG00781:       1.6393676    1.6399718    1.6401653    1.6423667    1.6423667
-:EIG00786:       1.6482096    1.6482096    1.6483269    1.6490790    1.6505512
-:EIG00791:       1.6505512    1.6512762    1.6515645    1.6515645    1.6527770
-:EIG00796:       1.6533048    1.6533048    1.6538725    1.6538725    1.6553509
- 
-:EIG00801:       1.6591033    1.6599953    1.6599953    1.6614769    1.6614769
-:EIG00806:       1.6623615    1.6626289    1.6626289    1.6630343    1.6640467
-:EIG00811:       1.6640467    1.6647628    1.6648167    1.6648167    1.6679546
-:EIG00816:       1.6718870    1.6767615    1.6767615    1.6790415    1.6924005
-:EIG00821:       1.6968533    1.6976925    1.6976925    1.6979314    1.6979314
-:EIG00826:       1.6991423    1.6991423    1.7017392    1.7017392    1.7033027
-:EIG00831:       1.7047691    1.7240954    1.7255614    1.7255614    1.7259109
-:EIG00836:       1.7259109    1.7297757    1.7389037    1.7555155    1.7555155
-:EIG00841:       1.7555629    1.7562513    1.7562513    1.7578585    1.7578585
-:EIG00846:       1.7581802    1.7595474    1.7595474    1.7605938    1.7605938
- 
-:EIG00851:       1.7610345    1.7636468    1.7686452    1.7686452    1.7706930
-:EIG00856:       1.7716387    1.7716387    1.7745847    1.7759645    1.7759645
-:EIG00861:       1.7809631    1.7862142    1.7866567    1.7869882    1.7869882
-:EIG00866:       1.7870347    1.7870347    1.7880479    1.7887811    1.7887811
-:EIG00871:       1.7889469    1.7889469    1.7891531    1.7903644    1.7903644
-:EIG00876:       1.7942849    1.7942849    1.7952564    1.7952564    1.7966034
-:EIG00881:       1.7973685    1.8007820    1.8014995    1.8014995    1.8075170
-:EIG00886:       1.8120471    1.8288926    1.8289338    1.8289338    1.8296842
-:EIG00891:       1.8296842    1.8331576    1.8372192    1.8372192    1.8378518
-:EIG00896:       1.8392801    1.8392801    1.8448288    1.8448288    1.8454944
- 
-:EIG00901:       1.8490775    1.8527366    1.8527366    1.8584813    1.8623776
-:EIG00906:       1.8623776    1.8681736    1.8681736    1.8709543    1.8716449
-:EIG00911:       1.8716489    1.8716489    1.8727811    1.8727811    1.8814855
-:EIG00916:       1.8866664    1.8866664    1.8893654    1.8895229    1.8895229
-:EIG00921:       1.8936570    1.8960647    1.8960647    1.9016062    1.9016062
-:EIG00926:       1.9029929    1.9037641    1.9037641    1.9037865    1.9040529
-:EIG00931:       1.9040529    1.9051820    1.9065565    1.9110011    1.9111601
-:EIG00936:       1.9111601    1.9215642    1.9215642    1.9241649    1.9250059
-:EIG00941:       1.9251042    1.9251042    1.9256065    1.9256065    1.9280025
-:EIG00946:       1.9280025    1.9286168    1.9312635    1.9395477    1.9395477
- 
-:EIG00951:       1.9395897    1.9409487    1.9409487    1.9445900    1.9445900
-:EIG00956:       1.9459911    1.9472263    1.9472263    1.9474048    1.9489175
-:EIG00961:       1.9527737    1.9527737    1.9536704    1.9538262    1.9538262
-:EIG00966:       1.9561163    1.9561579    1.9561579    1.9573834    1.9576266
-:EIG00971:       1.9577422    1.9577422    1.9608405    1.9623963    1.9635955
-:EIG00976:       1.9635955    1.9654198    1.9657907    1.9657907    1.9677968
-:EIG00981:       1.9682260    1.9682260    1.9695446    1.9701082    1.9701082
-:EIG00986:       1.9705636    1.9711066    1.9711066    1.9741282    1.9741282
-:EIG00991:       1.9746411    1.9746411    1.9765183    1.9765183    1.9767277
-:EIG00996:       1.9815658    1.9818533    1.9888685    1.9888685    1.9920660
- 
-:EIG01001:       1.9962361    1.9962361    1.9978604    1.9978604    2.0090139
-:EIG01006:       2.0090139    2.0091379    2.0093994    2.0182454    2.0217139
-:EIG01011:       2.0217139    2.0224015    2.0224662    2.0230634    2.0230634
-:EIG01016:       2.0235917    2.0246250    2.0246250    2.0263273    2.0263273
-:EIG01021:       2.0350278    2.0452310    2.0452310    2.0466397    2.0476047
-:EIG01026:       2.0477173    2.0477173    2.0481189    2.0486412    2.0487013
-:EIG01031:       2.0487013    2.0507432    2.0507432    2.0516168    2.0530178
-:EIG01036:       2.0530178    2.0545460    2.0545460    2.0587893    2.0587893
-:EIG01041:       2.0588871    2.0612135    2.0612990    2.0612990    2.0624985
-:EIG01046:       2.0624985    2.0643964    2.0649878    2.0649911    2.0649911
- 
-:EIG01051:       2.0715347    2.0724437    2.0724437    2.0740031    2.0742406
-:EIG01056:       2.0742406    2.0921788    2.0934951    2.0934951    2.0969825
-:EIG01061:       2.0993251    2.0993251    2.1066590    2.1085512    2.1085512
-:EIG01066:       2.1093511    2.1102222    2.1102222    2.1103882    2.1111175
-:EIG01071:       2.1117089    2.1117089    2.1158374    2.1158374    2.1166203
-:EIG01076:       2.1170732    2.1170732    2.1174684    2.1174684    2.1181137
-:EIG01081:       2.1214841    2.1218556    2.1218556    2.1228454    2.1228454
-:EIG01086:       2.1232036    2.1276966    2.1400428    2.1400428    2.1504120
-:EIG01091:       2.1504120    2.1509864    2.1518844    2.1518844    2.1535850
-:EIG01096:       2.1538880    2.1539178    2.1568353    2.1568353    2.1589278
- 
-:EIG01101:       2.1589278    2.1597346    2.1620793    2.1620793    2.1626947
-:EIG01106:       2.1626947    2.1628387    2.1632291    2.1632291    2.1634755
-:EIG01111:       2.1636913    2.1650553    2.1650553    2.1655495    2.1655495
-:EIG01116:       2.1699092    2.1701941    2.1703729    2.1703729    2.1705087
-:EIG01121:       2.1722901    2.1722901    2.1757222    2.1763308    2.1763308
-:EIG01126:       2.1820622    2.1841127    2.1841127    2.1846481    2.1856727
-:EIG01131:       2.1858142    2.1863437    2.1863437    2.1864054    2.1864054
-:EIG01136:       2.1871523    2.1871523    2.1877959    2.1877959    2.1902782
-:EIG01141:       2.1909488    2.1930234    2.1930234    2.1981105    2.1999620
-:EIG01146:       2.2003295    2.2003295    2.2018408    2.2018408    2.2023365
- 
-:EIG01151:       2.2068020    2.2078841    2.2078841    2.2085748    2.2088605
-:EIG01156:       2.2088605    2.2089635    2.2089635    2.2099602    2.2099602
-:EIG01161:       2.2100874    2.2111315    2.2118001    2.2118001    2.2120153
-:EIG01166:       2.2126796    2.2137354    2.2137354    2.2149312    2.2167466
-:EIG01171:       2.2167466    2.2168413    2.2183259    2.2183259    2.2200235
-:EIG01176:       2.2203002    2.2203002    2.2206805    2.2206805    2.2211040
-:EIG01181:       2.2216302    2.2216302    2.2223435    2.2223435    2.2231896
-:EIG01186:       2.2247158    2.2252910    2.2252910    2.2286674    2.2307808
-:EIG01191:       2.2431699    2.2433060    2.2433060    2.2434078    2.2434078
-:EIG01196:       2.2446873    2.2448085    2.2448085    2.2488999    2.2488999
- 
-:EIG01201:       2.2496823    2.2526096    2.2526096    2.2543701    2.2557496
-:EIG01206:       2.2557496    2.2566071    2.2576811    2.2602843    2.2602843
-:EIG01211:       2.2717603    2.2717603    2.2722952    2.2738818    2.2738818
-:EIG01216:       2.2749594    2.2929059    2.3049872    2.3049872    2.3064704
-:EIG01221:       2.3103190    2.3103190    2.3369141    2.3410652    2.3410652
-:EIG01226:       2.3436505    2.3436505    2.3443438    2.3464496    2.3484302
-:EIG01231:       2.3489657    2.3489657    2.3510383    2.3510803    2.3510803
-:EIG01236:       2.3547343    2.3559990    2.3559990    2.3566136    2.3566136
-:EIG01241:       2.3608516    2.3788703    2.3788703    2.3792937    2.3810066
-:EIG01246:       2.3810066    2.3867384    2.3946854    2.3947606    2.3947606
- 
-:EIG01251:       2.3954858    2.3954858    2.3969083    2.3969083    2.3981160
-:EIG01256:       2.3984408    2.3984725    2.3991896    2.3991896    2.3996209
-:EIG01261:       2.3996774    2.3996774    2.4020818    2.4020818    2.4045843
-:EIG01266:       2.4045843    2.4098698    2.4098698    2.4100369    2.4127653
-:EIG01271:       2.4129649    2.4129649    2.4133030    2.4135188    2.4135188
-:EIG01276:       2.4143556    2.4160819    2.4160819    2.4165143    2.4177560
-:EIG01281:       2.4178932    2.4178932    2.4186427    2.4186427    2.4198606
-:EIG01286:       2.4198606    2.4203381    2.4208040    2.4208040    2.4215935
-:EIG01291:       2.4215935    2.4231295    2.4243947    2.4278034    2.4278034
-:EIG01296:       2.4317667    2.4360245    2.4399546    2.4403339    2.4403339
- 
-:EIG01301:       2.4409454    2.4422580    2.4422580    2.4424369    2.4424369
-:EIG01306:       2.4431077    2.4431077    2.4448909    2.4510141    2.4510141
-:EIG01311:       2.4520890    2.4522127    2.4522127    2.4541638    2.4558295
-:EIG01316:       2.4558295    2.4606093    2.4619808    2.4620369    2.4620369
-:EIG01321:       2.4672060    2.4679301    2.4679301    2.4689919    2.4689919
-:EIG01326:       2.4696725    2.4713101    2.4713101    2.4725219    2.4729642
-:EIG01331:       2.4729642    2.4752146    2.4752146    2.4780456    2.4804790
-:EIG01336:       2.4830611    2.4830611    2.4838870    2.4889315    2.4906458
-:EIG01341:       2.4906458    2.4912088    2.4912088    2.4971465
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454891   -0.398943  2.00000000
-:BAN00090:  90   -0.437559   -0.396887  2.00000000
-:BAN00091:  91   -0.433547   -0.390949  2.00000000
-:BAN00092:  92   -0.395735   -0.369700  2.00000000
-:BAN00093:  93   -0.383146   -0.307569  2.00000000
-:BAN00094:  94   -0.382635   -0.307569  2.00000000
-:BAN00095:  95   -0.375958   -0.307262  2.00000000
-:BAN00096:  96   -0.340192   -0.299907  2.00000000
-:BAN00097:  97   -0.305816   -0.268442  2.00000000
-:BAN00098:  98   -0.221747   -0.204661  1.89903233
-:BAN00099:  99   -0.205174   -0.193414  0.10096767
-:BAN00100: 100   -0.197590   -0.193414  0.00000000
-:BAN00101: 101   -0.156408   -0.100091  0.00000000
-:BAN00102: 102   -0.099440   -0.071652  0.00000000
-:BAN00103: 103   -0.098579   -0.058628  0.00000000
-:BAN00104: 104   -0.090785   -0.043052  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2051305427
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827974
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1747    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45382    -5.10257     4.64877       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970086
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53588    -0.50748    -2.55080     4.08665       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970602
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48445    -0.12203    -2.64785     4.13232       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981027
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21182    -0.19185    -2.30302     4.51486       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980955
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46471    -2.13430    -2.33042       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992249
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83881    -1.52016    -2.31864       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987346
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61777    -2.31743    -2.30035       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982038
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72882    -2.29374    -2.43507       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983003
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49729    -2.31454    -2.18277       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983670
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62951    -2.30993    -2.31959       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71153    -2.32203    -2.38951       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984888
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21605    -0.05206    -2.23972     4.45577       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986232
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244929      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     195.999999
- 
-:SUM  : SUM OF EIGENVALUES =        -172.881021468
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.165725318      0.000000000      0.000000000    163.165725318
-
-:1S 001: 1S                 -19.801480224 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.229073927      2.264475009     21.107954252      0.000000000
-
-:1S 002: 1S                 -19.739702103 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.506813942    -35.258589300     -4.191147442      0.000000000
-
-:1S 003: 1S                 -19.734675167 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.705686493     -0.964128835     13.671733534      0.000000000
-
-:1S 004: 1S                 -19.721546832 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.160953443      0.000000000      0.000000000     -5.160953443
-
-:1S 005: 1S                 -19.719928164 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.638731539      0.000000000      0.000000000    -13.638731539
-
-:1S 006: 1S                 -19.705254832 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.340800925      0.000000000      0.000000000      1.340800925
-
-:1S 007: 1S                 -19.720632021 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.279429295      0.000000000      0.000000000      6.279429295
-
-:1S 008: 1S                 -19.714722021 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.561741534      0.000000000      0.000000000     -6.561741534
-
-:1S 009: 1S                 -19.718067858 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.347634526      0.000000000      0.000000000     -0.347634526
-
-:1S 010: 1S                 -19.718103141 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.476547191      0.000000000      0.000000000     -4.476547191
-
-:1S 011: 1S                 -19.711756651 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.286682164     -3.259750467     -4.162095049      0.000000000
-
-:1S 012: 1S                 -19.710590444 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700876385 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778066        0.000000      122.811052      127.589118
-:RTO002:   2        4.611226        0.000000      122.765176      127.376401
-:RTO003:   3        4.610191        0.000000      122.763691      127.373882
-:RTO004:   4        4.607478        0.000000      122.759042      127.366520
-:RTO005:   5        4.605645        0.000000      122.758792      127.364437
-:RTO006:   6        4.606451        0.000000      122.752309      127.358760
-:RTO007:   7        4.610180        0.000000      122.755726      127.365907
-:RTO008:   8        4.610607        0.000000      122.758564      127.369171
-:RTO009:   9        4.604270        0.000000      122.757793      127.362063
-:RTO010:  10        4.607987        0.000000      122.757659      127.365646
-:RTO011:  11        4.610081        0.000000      122.758175      127.368256
-:RTO012:  12        4.601882        0.000000      122.756914      127.358796
-:RTO013:  13        4.590477        0.000000      122.756826      127.347304
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4144117
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8277342
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698406
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703573
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807828
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807092
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920019
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871013
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817907
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827566
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834243
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824213
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846441
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859867
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336702
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217105
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692991
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704423
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808103
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813075
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928225
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872397
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819398
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834355
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835617
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825592
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853832
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869907
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072480
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006427
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001682
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000523
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007200
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009856
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001619
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001724
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008119
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001594
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001590
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008829
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011997
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072480 for atom    1 spin 1)      0.0008761
-:BIG check (qbig,qrms,qtot)    0.242D-02   0.133D-02   0.876D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          32        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70133 DISTAN  1.103E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.757E-02 % 
- Step History
- 1  1.6245E-01  9.9705E-01  4.1599E-03  1.0000E+00
- 2  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 3  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 4  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 5  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 6  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 7  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 8  1.5876E-01  1.0158E+00  1.7815E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   24
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   3.409785E+00   0.000000E+00   7.069987E-01   7.413328E+00   1.080062E+01   0.000000E+00
-   2   3.739199E-01   0.000000E+00   6.399421E-01   5.173716E-01   9.192544E-01   0.000000E+00
-   3   2.339064E-02   0.000000E+00   5.557972E-01   4.357558E-02   5.640080E-02   0.000000E+00
-   4   7.083515E-03   0.000000E+00   5.795195E-01   1.402082E-02   1.839098E-02   5.466340E-03
-   5   4.393531E-03   0.000000E+00   1.510164E-02   9.259624E-03   1.839098E-02  -5.466340E-03
-   6   9.039936E-08   0.000000E+00   1.801845E-02   2.171691E-03   5.310506E-03   0.000000E+00
-   7   2.227685E-05   0.000000E+00   6.970982E-01   2.721501E-04   3.765085E-04   0.000000E+00
-   8   1.495881E-04   0.000000E+00   6.062683E-01   5.299313E-07   6.392837E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.156D+01  0.217D+01
-:INFO :   Ratio Explained   1.892E-06
-Expected diagonalization  6.8221E-07  2.5000E-04
-:INFO :  Singular value   1.097E+01 Weight   1.000E+00 Projections   1.901E-04 -2.584E-02
-:INFO :  Singular value   9.190E-01 Weight   1.000E+00 Projections  -1.145E-03  1.157E-02
-:INFO :  Singular value   7.537E-02 Weight   1.000E+00 Projections   6.279E-04 -8.156E-03
-:INFO :  Singular value   2.109E-02 Weight   9.999E-01 Projections   2.242E-04  2.193E-02
-:INFO :  Singular value   1.570E-02 Weight   9.997E-01 Projections   3.580E-02  2.381E-02
-:INFO :  Singular value   4.407E-03 Weight   9.968E-01 Projections   3.615E-02 -2.535E-02
-:INFO :  Singular value   3.718E-04 Weight   6.886E-01 Projections   2.154E-04 -5.625E-03
-:INFO :  Singular value   6.393E-07 Weight   6.538E-06 Projections  -5.285E-04  7.709E-07
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   172.50  9.567E-02
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.14  6.086E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy    -0.99
-:INFO :  Bounds         0.159D+00  0.200D+00  0.103D+03  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.993 PRED 0.002 NEXT 0.001 COND 1.37E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       1.54
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 7.175E-04 |PRATT|= 5.050E-02 ANGLE=  31.8 DEGREES
-:DIRQ :  |MSR1|= 7.873E-04 |PRATT|= 5.050E-02 ANGLE=  33.6 DEGREES
-:DIR  :  |MSR1|= 1.065E-03 |PRATT|= 7.142E-02 ANGLE=  32.9 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335056
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217317
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693059
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704460
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808138
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813071
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928203
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872423
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819431
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834340
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835653
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825619
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853822
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869897
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707819
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.669          0.000          0.000        -25.669 partial forces
-:FOR002:   2.ATOM         50.716        -50.523          4.418          0.000 partial forces
-:FOR003:   3.ATOM         10.773          0.011         10.773          0.000 partial forces
-:FOR004:   4.ATOM          6.478         -5.352         -3.648          0.000 partial forces
-:FOR005:   5.ATOM          4.013          0.000          0.000          4.013 partial forces
-:FOR006:   6.ATOM         34.500          0.000          0.000         34.500 partial forces
-:FOR007:   7.ATOM          2.676          0.000          0.000         -2.676 partial forces
-:FOR008:   8.ATOM          9.014          0.000          0.000         -9.014 partial forces
-:FOR009:   9.ATOM          4.809          0.000          0.000          4.809 partial forces
-:FOR010:  10.ATOM          0.706          0.000          0.000          0.706 partial forces
-:FOR011:  11.ATOM          1.823          0.000          0.000          1.823 partial forces
-:FOR012:  12.ATOM          3.338          1.860          2.772          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.834         22.230          0.000 partial forces
-:FCA002:   2.ATOM                       -50.523          4.418          0.000 partial forces
-:FCA003:   3.ATOM                         0.011         10.773          0.000 partial forces
-:FCA004:   4.ATOM                        -5.352         -3.648          0.000 partial forces
-:FCA005:   5.ATOM                         2.006          3.475          0.000 partial forces
-:FCA006:   6.ATOM                        17.250         29.878          0.000 partial forces
-:FCA007:   7.ATOM                        -2.676          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.507         -7.806          0.000 partial forces
-:FCA009:   9.ATOM                         4.809          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.353          0.611          0.000 partial forces
-:FCA011:  11.ATOM                         1.823          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.860          2.772          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.819823944    14.819823944     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.339067461   -24.751348991     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.012640063    10.779135479     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.180515835    -6.738419933     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.316804542     4.633609084     0.000000000 partial forces
-:FGL006:   6.ATOM                19.918416987    39.836833974     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.089659212    -1.544829606     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.204112096   -10.408224193     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.553021275     2.776510638     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.407488030     0.814976059     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.105245952     1.052622976     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.148181456     3.846009463     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE034: 34. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75525   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11817     0.19341
-                               V22  TOT/SRF=     1.25760    -1.00280
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12003    0.00000    0.00000       -1.12003    0.00000    0.00000
-              0.00000   -3.63523    0.00000        0.00000   -3.63523    0.00000
-              0.00000    0.00000    4.75525        0.00000    0.00000    4.75525
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52893
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22320   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92535    -1.05260
-                               V22  TOT/SRF=     0.36908    -0.09771
-                               V22M TOT/SRF=    -0.54386    -0.04464
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74252   -0.54386    0.00000       -0.45433    0.00000    0.00000
-             -0.54386   -1.48068    0.00000        0.00000   -1.76887    0.00000
-              0.00000    0.00000    2.22320        0.00000    0.00000    2.22320
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5299  0.0000
-                                     -0.5299  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59128
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31161   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00191    -1.00566
-                               V22  TOT/SRF=     0.54306    -0.00451
-                               V22M TOT/SRF=    -0.09181     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61274   -0.09181    0.00000       -0.60503    0.00000    0.00000
-             -0.09181   -1.69887    0.00000        0.00000   -1.70657    0.00000
-              0.00000    0.00000    2.31161        0.00000    0.00000    2.31161
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47653
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70009   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33834    -0.99699
-                               V22  TOT/SRF=     0.03099    -0.01045
-                               V22M TOT/SRF=    -0.18108    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18108    0.00000       -1.16633    0.00000    0.00000
-             -0.18108   -1.38104    0.00000        0.00000   -1.53376    0.00000
-              0.00000    0.00000    2.70009        0.00000    0.00000    2.70009
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8434  0.0000
-                                     -0.8434  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13608
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63521   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21724     0.50199
-                               V22  TOT/SRF=     1.93243    -0.86201
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63521    0.00000    0.00000        2.63521    0.00000    0.00000
-              0.00000   -1.22965    0.00000        0.00000   -1.22965    0.00000
-              0.00000    0.00000   -1.40555        0.00000    0.00000   -1.40555
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06675
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90588   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16099     0.53932
-                               V22  TOT/SRF=     1.23559    -0.95275
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90588    0.00000    0.00000        1.90588    0.00000    0.00000
-              0.00000   -0.56529    0.00000        0.00000   -0.56529    0.00000
-              0.00000    0.00000   -1.34059        0.00000    0.00000   -1.34059
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40680
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77917   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21819     0.48676
-                               V22  TOT/SRF=     2.07585    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77917    0.00000    0.00000        2.77917    0.00000    0.00000
-              0.00000   -1.37253    0.00000        0.00000   -1.37253    0.00000
-              0.00000    0.00000   -1.40664        0.00000    0.00000   -1.40664
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01228
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91603   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30522     0.50416
-                               V22  TOT/SRF=     2.16246    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91603    0.00000    0.00000        2.91603    0.00000    0.00000
-              0.00000   -1.40890    0.00000        0.00000   -1.40890    0.00000
-              0.00000    0.00000   -1.50714        0.00000    0.00000   -1.50714
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03369
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66399   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09799     0.50144
-                               V22  TOT/SRF=     2.03006    -0.86347
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66399    0.00000    0.00000        2.66399    0.00000    0.00000
-              0.00000   -1.39614    0.00000        0.00000   -1.39614    0.00000
-              0.00000    0.00000   -1.26786        0.00000    0.00000   -1.26786
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04815
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81666   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22268     0.49599
-                               V22  TOT/SRF=     2.11075    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81666    0.00000    0.00000        2.81666    0.00000    0.00000
-              0.00000   -1.40483    0.00000        0.00000   -1.40483    0.00000
-              0.00000    0.00000   -1.41183        0.00000    0.00000   -1.41183
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90259   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29111     0.48537
-                               V22  TOT/SRF=     2.15717    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90259    0.00000    0.00000        2.90259    0.00000    0.00000
-              0.00000   -1.41175    0.00000        0.00000   -1.41175    0.00000
-              0.00000    0.00000   -1.49084        0.00000    0.00000   -1.49084
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02725
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61298   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26290    -1.00627
-                               V22  TOT/SRF=     0.02296     0.01016
-                               V22M TOT/SRF=    -0.04269     0.00487
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28353   -0.04269    0.00000       -1.25802    0.00000    0.00000
-             -0.04269   -1.32944    0.00000        0.00000   -1.35496    0.00000
-              0.00000    0.00000    2.61298        0.00000    0.00000    2.61298
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03710
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38552   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06592    -1.02353
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19276    0.00000    0.00000       -1.19276    0.00000    0.00000
-              0.00000   -1.19276    0.00000        0.00000   -1.19276    0.00000
-              0.00000    0.00000    2.38552        0.00000    0.00000    2.38552
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.528953078      0.000000000      0.000000000   -188.528953078
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.316900766    -52.764910123    -16.607942981      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.255517647     35.214268179     14.947907783      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.842492083     -4.386794788    -17.294812957      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.156205937      0.000000000      0.000000000      9.156205937
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.105989212      0.000000000      0.000000000     48.105989212
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.028468996      0.000000000      0.000000000     -4.028468996
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.322724672      0.000000000      0.000000000    -15.322724672
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.362767906      0.000000000      0.000000000     11.362767906
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.059980461      0.000000000      0.000000000      1.059980461
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.296020352      0.000000000      0.000000000      6.296020352
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.614326556      5.110933134      6.934333747      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707975E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707975E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904257E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904257E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907018E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907018E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866843E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866843E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893995E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893995E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146312E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146312E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893023E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893023E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884282E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884282E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912325E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912325E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889906E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889906E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887317E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887317E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955217E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955217E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977277E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977277E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20832478   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69369   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83345  -2.69369  -1.13976 v5,v5c,v5x  -0.00901   0.12968  -0.13869
-:VZERY:v0,v0c,v0x  -0.17552   0.00000  -0.17552 v5,v5c,v5x  -0.17552   0.00000  -0.17552
-:VZERX:v0,v0c,v0x  -0.27546  -0.08304  -0.19242 v5,v5c,v5x  -0.12044   0.04148  -0.16192
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642722   -1.6011408   -1.6011408   -1.5965121   -1.5965121
-:EIG00006:      -1.5955088   -1.5630398   -1.4624785   -1.4616512   -1.4616512
-:EIG00011:      -1.4551542   -1.4551542   -1.4313795   -1.3947746   -1.3947746
-:EIG00016:      -1.3932419   -1.3868112   -1.3868112   -1.3284112   -1.2344082
-:EIG00021:      -1.2327839   -1.2327839   -1.2292277   -1.2292277   -1.1866066
-:EIG00026:      -1.1573273   -1.1571057   -1.1571057   -1.1370904   -1.1370904
-:EIG00031:      -1.0990479   -1.0580146   -1.0569483   -1.0569483   -1.0364547
-:EIG00036:      -1.0364547   -0.9591610   -0.8804884   -0.8804884   -0.8804213
-:EIG00041:      -0.8739381   -0.8739381   -0.8673632   -0.8658349   -0.8631918
-:EIG00046:      -0.8631918   -0.8283150   -0.8283150   -0.7741866   -0.7624630
- 
-:EIG00051:      -0.7586979   -0.7568549   -0.7568549   -0.7294268   -0.7294268
-:EIG00056:      -0.7132259   -0.6844068   -0.6844068   -0.6806263   -0.6806263
-:EIG00061:      -0.6804097   -0.6698411   -0.6688483   -0.6688483   -0.6653740
-:EIG00066:      -0.6653740   -0.6652932   -0.6650295   -0.6626083   -0.6626083
-:EIG00071:      -0.6467391   -0.5840132   -0.5840132   -0.5427019   -0.5360918
-:EIG00076:      -0.5360918   -0.5323450   -0.5256693   -0.5245092   -0.5245092
-:EIG00081:      -0.5217607   -0.5217607   -0.5117577   -0.4979043   -0.4566856
-:EIG00086:      -0.4566856   -0.4563125   -0.4548869   -0.4548869   -0.4335439
-:EIG00091:      -0.4335439   -0.3957256   -0.3075687   -0.3075687   -0.3072569
-:EIG00096:      -0.3058120   -0.3058120   -0.2210532   -0.1933329   -0.1933329
- 
-:EIG00101:      -0.1000871   -0.0985814   -0.0985814   -0.0907780   -0.0907780
-:EIG00106:      -0.0374315    0.0420633    0.0420633    0.0468427    0.0489753
-:EIG00111:       0.0525053    0.0525053    0.1019650    0.1090051    0.1092823
-:EIG00116:       0.1411018    0.1411331    0.1411331    0.1441378    0.1441378
-:EIG00121:       0.1535192    0.1722735    0.1792909    0.1792909    0.1855634
-:EIG00126:       0.1855634    0.1886248    0.1976727    0.1984139    0.1984139
-:EIG00131:       0.2001731    0.2001731    0.2012027    0.2038837    0.2064128
-:EIG00136:       0.2064128    0.2067479    0.2067479    0.2086916    0.2133664
-:EIG00141:       0.2819471    0.2825488    0.2845084    0.2845084    0.2851144
-:EIG00146:       0.2851144    0.3068908    0.3078009    0.3078009    0.3099226
- 
-:EIG00151:       0.3099226    0.3130349    0.3251607    0.3307932    0.3313955
-:EIG00156:       0.3313955    0.3332536    0.3332536    0.3383261    0.3393318
-:EIG00161:       0.3393318    0.3402077    0.3431189    0.3466012    0.3466012
-:EIG00166:       0.3669646    0.3869960    0.3893438    0.3893438    0.3894096
-:EIG00171:       0.3897463    0.3897463    0.3927499    0.3995396    0.3995396
-:EIG00176:       0.4007271    0.4007271    0.4010395    0.4023145    0.4059418
-:EIG00181:       0.4059418    0.4064922    0.4100357    0.4100357    0.4247982
-:EIG00186:       0.4263380    0.4263380    0.4281457    0.4281457    0.4285720
-:EIG00191:       0.4338581    0.4338581    0.4344365    0.4344365    0.4347628
-:EIG00196:       0.4389525    0.4419795    0.4501320    0.4501320    0.4618733
- 
-:EIG00201:       0.4618733    0.4654805    0.4654805    0.4656231    0.4730849
-:EIG00206:       0.4730849    0.4739021    0.4739021    0.4740545    0.4744634
-:EIG00211:       0.4810878    0.4825308    0.4825308    0.4850214    0.4850214
-:EIG00216:       0.4875588    0.4876142    0.4876142    0.4880398    0.4880398
-:EIG00221:       0.4882500    0.4885241    0.4958520    0.4973239    0.4973239
-:EIG00226:       0.4988145    0.4988145    0.4990708    0.5005881    0.5005881
-:EIG00231:       0.5017911    0.5023206    0.5023206    0.5062284    0.5571733
-:EIG00236:       0.5692142    0.5713249    0.5713249    0.5713927    0.5720794
-:EIG00241:       0.5720794    0.5939363    0.5969347    0.5972685    0.5972685
-:EIG00246:       0.5987536    0.5987536    0.5996968    0.6014203    0.6014203
- 
-:EIG00251:       0.6051850    0.6051850    0.6056484    0.6067240    0.6070674
-:EIG00256:       0.6184973    0.6184973    0.6191456    0.6193353    0.6193364
-:EIG00261:       0.6193364    0.6241728    0.6264898    0.6264898    0.6307660
-:EIG00266:       0.6312052    0.6312052    0.6325365    0.6358310    0.6358310
-:EIG00271:       0.6462460    0.6473675    0.6473675    0.6507986    0.6507986
-:EIG00276:       0.6510859    0.6522329    0.6522329    0.6664154    0.6746949
-:EIG00281:       0.6746949    0.6750980    0.6750980    0.6755836    0.6757789
-:EIG00286:       0.6818790    0.6870595    0.6870595    0.6882105    0.6882105
-:EIG00291:       0.6890402    0.6895776    0.6895776    0.6921090    0.6935054
-:EIG00296:       0.6935054    0.6956905    0.7000758    0.7002151    0.7007704
- 
-:EIG00301:       0.7012337    0.7012337    0.7022377    0.7022377    0.7060439
-:EIG00306:       0.7122995    0.7132530    0.7132530    0.7144014    0.7144014
-:EIG00311:       0.7144272    0.7173506    0.7173506    0.7176408    0.7181365
-:EIG00316:       0.7181365    0.7185398    0.7185398    0.7246552    0.7669771
-:EIG00321:       0.7676792    0.7676792    0.7685059    0.7690306    0.7690306
-:EIG00326:       0.7747832    0.7750899    0.7768542    0.7768542    0.7781387
-:EIG00331:       0.7781387    0.7785031    0.7846732    0.7869214    0.7876650
-:EIG00336:       0.7876650    0.7876901    0.7876901    0.7885693    0.7885693
-:EIG00341:       0.7888620    0.7893409    0.7894356    0.7894356    0.7998077
-:EIG00346:       0.8076305    0.8081666    0.8081666    0.8086418    0.8086418
- 
-:EIG00351:       0.8097084    0.8097385    0.8097385    0.8101320    0.8113786
-:EIG00356:       0.8113786    0.8145950    0.8145950    0.8365707    0.8549788
-:EIG00361:       0.8588216    0.8588216    0.8625906    0.8625906    0.8631834
-:EIG00366:       0.8633626    0.8634011    0.8634011    0.8650393    0.8650393
-:EIG00371:       0.8691075    0.8691075    0.8694004    0.8719324    0.8758281
-:EIG00376:       0.8758281    0.8768110    0.8768110    0.8778476    0.8778874
-:EIG00381:       0.8782648    0.8800670    0.8805309    0.8805309    0.8822006
-:EIG00386:       0.8825413    0.8825413    0.9019691    0.9019691    0.9027175
-:EIG00391:       0.9027175    0.9030217    0.9030217    0.9035487    0.9038356
-:EIG00396:       0.9046289    0.9052037    0.9052037    0.9071254    0.9076635
- 
-:EIG00401:       0.9086862    0.9086862    0.9109264    0.9109264    0.9114413
-:EIG00406:       0.9208778    0.9208778    0.9223107    0.9276025    0.9276025
-:EIG00411:       0.9283068    0.9290749    0.9290749    0.9512774    0.9574906
-:EIG00416:       0.9574906    0.9582833    0.9583347    0.9587137    0.9587137
-:EIG00421:       0.9603907    0.9603907    0.9630737    0.9698915    0.9698915
-:EIG00426:       0.9800816    0.9803546    0.9803546    0.9808131    0.9831950
-:EIG00431:       0.9831950    0.9936071    0.9953338    0.9963028    0.9963028
-:EIG00436:       0.9963392    0.9974560    0.9974560    0.9978789    0.9994642
-:EIG00441:       0.9994642    1.0017088    1.0017088    1.0039067    1.0113916
-:EIG00446:       1.0113916    1.0115478    1.0134034    1.0134034    1.0163026
- 
-:EIG00451:       1.0220681    1.0220681    1.0240119    1.0269082    1.0325958
-:EIG00456:       1.0325958    1.0331580    1.0331580    1.0351296    1.0351296
-:EIG00461:       1.0354845    1.0368995    1.0372071    1.0410856    1.0410856
-:EIG00466:       1.0465068    1.0465068    1.0496666    1.0579359    1.0609887
-:EIG00471:       1.0611657    1.0611657    1.0623323    1.0623323    1.0643083
-:EIG00476:       1.0643497    1.0643497    1.0712956    1.0712956    1.0803832
-:EIG00481:       1.0975421    1.1297702    1.1298231    1.1298231    1.1339706
-:EIG00486:       1.1339706    1.1493099    1.1526656    1.1526656    1.1557763
-:EIG00491:       1.1562885    1.1562885    1.1573048    1.1584744    1.1584744
-:EIG00496:       1.1594234    1.1594234    1.1663293    1.1755142    1.1821163
- 
-:EIG00501:       1.1840630    1.1840630    1.1846041    1.1848994    1.1848994
-:EIG00506:       1.1886838    1.1937178    1.1996843    1.1996843    1.2015411
-:EIG00511:       1.2039648    1.2039648    1.2081384    1.2081384    1.2093107
-:EIG00516:       1.2093107    1.2094002    1.2119309    1.2123518    1.2132099
-:EIG00521:       1.2132099    1.2146715    1.2146888    1.2146888    1.2150958
-:EIG00526:       1.2150958    1.2165323    1.2165323    1.2184291    1.2231700
-:EIG00531:       1.2231700    1.2237126    1.2239256    1.2272834    1.2273314
-:EIG00536:       1.2273314    1.2286046    1.2286046    1.2310612    1.2378503
-:EIG00541:       1.2378503    1.2391683    1.2402257    1.2404199    1.2404199
-:EIG00546:       1.2404433    1.2410712    1.2410712    1.2412298    1.2412298
- 
-:EIG00551:       1.2416534    1.2432175    1.2433812    1.2433812    1.2508578
-:EIG00556:       1.2508578    1.2545144    1.2588816    1.2714038    1.2714038
-:EIG00561:       1.2729882    1.2739479    1.2739479    1.2775153    1.2779580
-:EIG00566:       1.2779580    1.2799081    1.2807265    1.2807265    1.2820575
-:EIG00571:       1.2949647    1.2956948    1.2975555    1.2975555    1.2998754
-:EIG00576:       1.2998754    1.3016521    1.3016521    1.3036689    1.3155024
-:EIG00581:       1.3159746    1.3159746    1.3170591    1.3197146    1.3197146
-:EIG00586:       1.3226263    1.3226263    1.3242229    1.3242229    1.3249165
-:EIG00591:       1.3263128    1.3270678    1.3270678    1.3311468    1.3341664
-:EIG00596:       1.3361478    1.3361478    1.3477578    1.3481878    1.3481977
- 
-:EIG00601:       1.3481977    1.3488546    1.3488546    1.3496469    1.3496469
-:EIG00606:       1.3501372    1.3501372    1.3508529    1.3508529    1.3512573
-:EIG00611:       1.3584391    1.3584391    1.3589030    1.3607274    1.3622441
-:EIG00616:       1.3622441    1.3631903    1.3645870    1.3707485    1.3707485
-:EIG00621:       1.3710782    1.3720158    1.3720158    1.3731762    1.3731762
-:EIG00626:       1.3740487    1.3759147    1.3759147    1.3764462    1.3767520
-:EIG00631:       1.3783485    1.3783485    1.3792721    1.3818802    1.3819404
-:EIG00636:       1.3819404    1.3840004    1.3840004    1.3846467    1.3846911
-:EIG00641:       1.3846911    1.3848474    1.3848474    1.3850358    1.3904192
-:EIG00646:       1.3963791    1.3963791    1.3969617    1.4167082    1.4171444
- 
-:EIG00651:       1.4171444    1.4173788    1.4200955    1.4264752    1.4264752
-:EIG00656:       1.4273997    1.4273997    1.4320733    1.4320733    1.4327211
-:EIG00661:       1.4346224    1.4346224    1.4351918    1.4351918    1.4357329
-:EIG00666:       1.4369733    1.4374079    1.4422108    1.4445020    1.4445020
-:EIG00671:       1.4473142    1.4509434    1.4509434    1.4515074    1.4515074
-:EIG00676:       1.4530480    1.4530480    1.4530552    1.4618750    1.4618750
-:EIG00681:       1.4629090    1.4650974    1.4696934    1.4696934    1.4719507
-:EIG00686:       1.4735270    1.4735270    1.4739480    1.4739480    1.4742045
-:EIG00691:       1.4754274    1.4800878    1.4800878    1.4806340    1.4900906
-:EIG00696:       1.4905154    1.4905154    1.4925044    1.4925044    1.4963079
- 
-:EIG00701:       1.4963079    1.4964320    1.4984648    1.5022119    1.5022119
-:EIG00706:       1.5041729    1.5041729    1.5044775    1.5049676    1.5056490
-:EIG00711:       1.5056490    1.5066602    1.5066602    1.5067661    1.5071520
-:EIG00716:       1.5071520    1.5073042    1.5245287    1.5245287    1.5256969
-:EIG00721:       1.5262030    1.5262030    1.5262325    1.5277164    1.5277164
-:EIG00726:       1.5300985    1.5416286    1.5416286    1.5426466    1.5473213
-:EIG00731:       1.5550572    1.5550572    1.5552907    1.5566925    1.5566925
-:EIG00736:       1.5580924    1.5592278    1.5692762    1.5692762    1.5725553
-:EIG00741:       1.5725553    1.5748493    1.5748493    1.5761970    1.5769367
-:EIG00746:       1.5769367    1.5771215    1.5775975    1.5775975    1.5776401
- 
-:EIG00751:       1.5819655    1.5829291    1.5845007    1.5845007    1.5845634
-:EIG00756:       1.5860654    1.5860654    1.5886692    1.5965298    1.6006338
-:EIG00761:       1.6006338    1.6037985    1.6037985    1.6039911    1.6051426
-:EIG00766:       1.6051426    1.6051743    1.6066287    1.6091006    1.6091006
-:EIG00771:       1.6098327    1.6098327    1.6106783    1.6166812    1.6182969
-:EIG00776:       1.6182969    1.6292373    1.6348835    1.6348835    1.6393430
-:EIG00781:       1.6393430    1.6400211    1.6400367    1.6423119    1.6423119
-:EIG00786:       1.6482008    1.6482008    1.6483038    1.6490868    1.6505374
-:EIG00791:       1.6505374    1.6512455    1.6515612    1.6515612    1.6527729
-:EIG00796:       1.6532828    1.6532828    1.6538766    1.6538766    1.6552315
- 
-:EIG00801:       1.6590680    1.6599937    1.6599937    1.6614456    1.6614456
-:EIG00806:       1.6623270    1.6626232    1.6626232    1.6630353    1.6640254
-:EIG00811:       1.6640254    1.6647580    1.6647885    1.6647885    1.6679503
-:EIG00816:       1.6718869    1.6767560    1.6767560    1.6790449    1.6924067
-:EIG00821:       1.6966206    1.6976947    1.6976947    1.6978750    1.6978750
-:EIG00826:       1.6991397    1.6991397    1.7017414    1.7017414    1.7033013
-:EIG00831:       1.7047356    1.7240945    1.7255329    1.7255329    1.7259031
-:EIG00836:       1.7259031    1.7297663    1.7388203    1.7555235    1.7555257
-:EIG00841:       1.7555257    1.7562309    1.7562309    1.7578764    1.7578764
-:EIG00846:       1.7581631    1.7595531    1.7595531    1.7605778    1.7605778
- 
-:EIG00851:       1.7609636    1.7636361    1.7686333    1.7686333    1.7706910
-:EIG00856:       1.7716295    1.7716295    1.7745436    1.7759635    1.7759635
-:EIG00861:       1.7809120    1.7862218    1.7866625    1.7869830    1.7869830
-:EIG00866:       1.7870037    1.7870037    1.7880433    1.7887741    1.7887741
-:EIG00871:       1.7889567    1.7889567    1.7890394    1.7903553    1.7903553
-:EIG00876:       1.7942714    1.7942714    1.7952573    1.7952573    1.7966045
-:EIG00881:       1.7973673    1.8008499    1.8015126    1.8015126    1.8074958
-:EIG00886:       1.8120184    1.8288939    1.8289261    1.8289261    1.8296578
-:EIG00891:       1.8296578    1.8331587    1.8372152    1.8372152    1.8378606
-:EIG00896:       1.8392761    1.8392761    1.8448251    1.8448251    1.8454912
- 
-:EIG00901:       1.8490811    1.8527408    1.8527408    1.8584487    1.8623767
-:EIG00906:       1.8623767    1.8681940    1.8681940    1.8709640    1.8716254
-:EIG00911:       1.8716530    1.8716530    1.8727678    1.8727678    1.8814844
-:EIG00916:       1.8866671    1.8866671    1.8893691    1.8895163    1.8895163
-:EIG00921:       1.8935152    1.8960466    1.8960466    1.9015982    1.9015982
-:EIG00926:       1.9029952    1.9036743    1.9036743    1.9037918    1.9040475
-:EIG00931:       1.9040475    1.9052576    1.9065605    1.9107575    1.9111205
-:EIG00936:       1.9111205    1.9215664    1.9215664    1.9241465    1.9249939
-:EIG00941:       1.9251036    1.9251036    1.9256149    1.9256149    1.9280139
-:EIG00946:       1.9280139    1.9286150    1.9312631    1.9395436    1.9395436
- 
-:EIG00951:       1.9395891    1.9409481    1.9409481    1.9445684    1.9445684
-:EIG00956:       1.9459728    1.9472220    1.9472220    1.9474115    1.9488911
-:EIG00961:       1.9527563    1.9527563    1.9535963    1.9537211    1.9537211
-:EIG00966:       1.9561120    1.9561239    1.9561239    1.9573551    1.9576381
-:EIG00971:       1.9577452    1.9577452    1.9606832    1.9623595    1.9635768
-:EIG00976:       1.9635768    1.9653984    1.9657874    1.9657874    1.9677853
-:EIG00981:       1.9681717    1.9681717    1.9695506    1.9700893    1.9700893
-:EIG00986:       1.9705691    1.9711167    1.9711167    1.9741419    1.9741419
-:EIG00991:       1.9746052    1.9746052    1.9764975    1.9764975    1.9766703
-:EIG00996:       1.9813908    1.9817971    1.9888567    1.9888567    1.9920642
- 
-:EIG01001:       1.9962156    1.9962156    1.9978690    1.9978690    2.0090358
-:EIG01006:       2.0090358    2.0091366    2.0094250    2.0181973    2.0216792
-:EIG01011:       2.0216792    2.0221597    2.0223750    2.0230966    2.0230966
-:EIG01016:       2.0235522    2.0246263    2.0246263    2.0263201    2.0263201
-:EIG01021:       2.0350002    2.0452158    2.0452158    2.0466383    2.0476057
-:EIG01026:       2.0477161    2.0477161    2.0481194    2.0486408    2.0487015
-:EIG01031:       2.0487015    2.0507418    2.0507418    2.0515509    2.0530172
-:EIG01036:       2.0530172    2.0545421    2.0545421    2.0587856    2.0587856
-:EIG01041:       2.0588477    2.0612024    2.0612938    2.0612938    2.0624282
-:EIG01046:       2.0624282    2.0644102    2.0649572    2.0649572    2.0649754
- 
-:EIG01051:       2.0715236    2.0724264    2.0724264    2.0739367    2.0742259
-:EIG01056:       2.0742259    2.0921084    2.0934869    2.0934869    2.0969327
-:EIG01061:       2.0993579    2.0993579    2.1066408    2.1085607    2.1085607
-:EIG01066:       2.1093440    2.1102096    2.1102096    2.1103577    2.1111258
-:EIG01071:       2.1117105    2.1117105    2.1158271    2.1158271    2.1165725
-:EIG01076:       2.1170741    2.1170741    2.1174525    2.1174525    2.1180995
-:EIG01081:       2.1213850    2.1218481    2.1218481    2.1228720    2.1228720
-:EIG01086:       2.1231584    2.1276790    2.1400398    2.1400398    2.1504003
-:EIG01091:       2.1504003    2.1509835    2.1518360    2.1518360    2.1535785
-:EIG01096:       2.1538428    2.1539166    2.1568203    2.1568203    2.1589291
- 
-:EIG01101:       2.1589291    2.1597174    2.1620457    2.1620457    2.1626929
-:EIG01106:       2.1626929    2.1628785    2.1632163    2.1632163    2.1634660
-:EIG01111:       2.1636964    2.1650491    2.1650491    2.1655021    2.1655021
-:EIG01116:       2.1698075    2.1701881    2.1703655    2.1703655    2.1705113
-:EIG01121:       2.1722790    2.1722790    2.1757162    2.1763250    2.1763250
-:EIG01126:       2.1820600    2.1840561    2.1840561    2.1845614    2.1856315
-:EIG01131:       2.1857962    2.1863399    2.1863399    2.1864055    2.1864055
-:EIG01136:       2.1871416    2.1871416    2.1877550    2.1877550    2.1902995
-:EIG01141:       2.1909413    2.1930035    2.1930035    2.1980947    2.1999650
-:EIG01146:       2.2003392    2.2003392    2.2018546    2.2018546    2.2023314
- 
-:EIG01151:       2.2067929    2.2078767    2.2078767    2.2085588    2.2088675
-:EIG01156:       2.2088675    2.2088842    2.2088842    2.2099426    2.2099426
-:EIG01161:       2.2100818    2.2111349    2.2117665    2.2117665    2.2120287
-:EIG01166:       2.2126634    2.2137172    2.2137172    2.2149624    2.2167226
-:EIG01171:       2.2167386    2.2167386    2.2182998    2.2182998    2.2199759
-:EIG01176:       2.2202961    2.2202961    2.2206796    2.2206796    2.2211017
-:EIG01181:       2.2216052    2.2216052    2.2223427    2.2223427    2.2231892
-:EIG01186:       2.2247208    2.2252842    2.2252842    2.2286747    2.2307363
-:EIG01191:       2.2431741    2.2432976    2.2432976    2.2433775    2.2433775
-:EIG01196:       2.2446878    2.2447952    2.2447952    2.2488425    2.2488425
- 
-:EIG01201:       2.2494799    2.2526350    2.2526350    2.2543165    2.2557309
-:EIG01206:       2.2557309    2.2565941    2.2576840    2.2602552    2.2602552
-:EIG01211:       2.2717439    2.2717439    2.2722535    2.2738840    2.2738840
-:EIG01216:       2.2748604    2.2928114    2.3050083    2.3050083    2.3063937
-:EIG01221:       2.3103187    2.3103187    2.3369082    2.3410516    2.3410516
-:EIG01226:       2.3436531    2.3436531    2.3443564    2.3464337    2.3483953
-:EIG01231:       2.3489592    2.3489592    2.3509014    2.3510590    2.3510590
-:EIG01236:       2.3547706    2.3560250    2.3560250    2.3566490    2.3566490
-:EIG01241:       2.3608042    2.3788536    2.3788536    2.3792474    2.3810162
-:EIG01246:       2.3810162    2.3866398    2.3947384    2.3947540    2.3947540
- 
-:EIG01251:       2.3955015    2.3955015    2.3969260    2.3969260    2.3978531
-:EIG01256:       2.3984374    2.3984387    2.3992100    2.3992100    2.3995957
-:EIG01261:       2.3996541    2.3996541    2.4020651    2.4020651    2.4045805
-:EIG01266:       2.4045805    2.4098210    2.4098210    2.4100310    2.4127656
-:EIG01271:       2.4129314    2.4129314    2.4132962    2.4135177    2.4135177
-:EIG01276:       2.4143628    2.4160836    2.4160836    2.4163799    2.4177327
-:EIG01281:       2.4178805    2.4178805    2.4186388    2.4186388    2.4198372
-:EIG01286:       2.4198372    2.4203440    2.4207817    2.4207817    2.4215617
-:EIG01291:       2.4215617    2.4231372    2.4244101    2.4277629    2.4277629
-:EIG01296:       2.4316153    2.4360180    2.4399131    2.4403304    2.4403304
- 
-:EIG01301:       2.4408621    2.4422632    2.4422632    2.4424390    2.4424390
-:EIG01306:       2.4430604    2.4430604    2.4447352    2.4510137    2.4510137
-:EIG01311:       2.4520667    2.4521356    2.4521356    2.4541687    2.4557869
-:EIG01316:       2.4557869    2.4605890    2.4619981    2.4620320    2.4620320
-:EIG01321:       2.4672098    2.4679287    2.4679287    2.4689829    2.4689829
-:EIG01326:       2.4696730    2.4713109    2.4713109    2.4725273    2.4729692
-:EIG01331:       2.4729692    2.4752222    2.4752222    2.4780396    2.4804803
-:EIG01336:       2.4830588    2.4830588    2.4838888    2.4889291    2.4906444
-:EIG01341:       2.4906444    2.4912032    2.4912032    2.4971379
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454887   -0.398941  2.00000000
-:BAN00090:  90   -0.437557   -0.396884  2.00000000
-:BAN00091:  91   -0.433544   -0.390946  2.00000000
-:BAN00092:  92   -0.395726   -0.369699  2.00000000
-:BAN00093:  93   -0.383147   -0.307569  2.00000000
-:BAN00094:  94   -0.382630   -0.307569  2.00000000
-:BAN00095:  95   -0.375957   -0.307257  2.00000000
-:BAN00096:  96   -0.340190   -0.299902  2.00000000
-:BAN00097:  97   -0.305812   -0.268424  2.00000000
-:BAN00098:  98   -0.221732   -0.204580  1.89906825
-:BAN00099:  99   -0.205091   -0.193333  0.10093175
-:BAN00100: 100   -0.197508   -0.193333  0.00000000
-:BAN00101: 101   -0.156401   -0.100087  0.00000000
-:BAN00102: 102   -0.099438   -0.071650  0.00000000
-:BAN00103: 103   -0.098581   -0.058626  0.00000000
-:BAN00104: 104   -0.090778   -0.043054  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050474123
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816221
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1787    1.1372 -0.6464    0.0207 -0.8170    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18518    -5.24978     5.06458       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969032
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2803    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8345
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52690    -0.52652    -2.53492     4.06181       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970774
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44025    -0.12037    -2.64112     4.08140       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981087
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20846    -0.19391    -2.29671     4.50517       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982122
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.42015    -2.11276    -2.30739       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993849
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7126    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75641    -1.46790    -2.28852       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987620
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60870    -2.31257    -2.29613       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982334
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72017    -2.28923    -2.43094       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984324
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45232    -2.29254    -2.15978       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983944
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62139    -2.30591    -2.31547       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982943
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70393    -2.31816    -2.38577       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986329
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19130    -0.05257    -2.21574     4.40702       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988199
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180439      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879981596
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.927019451      0.000000000      0.000000000    162.927019451
-
-:1S 001: 1S                 -19.801381214 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.180949402      2.283008852     21.057551808      0.000000000
-
-:1S 002: 1S                 -19.739666672 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.464808141    -35.216610918     -4.188428340      0.000000000
-
-:1S 003: 1S                 -19.734662249 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.689548519     -0.959904871     13.655853005      0.000000000
-
-:1S 004: 1S                 -19.721546220 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.152093065      0.000000000      0.000000000     -5.152093065
-
-:1S 005: 1S                 -19.719936107 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.615168823      0.000000000      0.000000000    -13.615168823
-
-:1S 006: 1S                 -19.705252120 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.350580559      0.000000000      0.000000000      1.350580559
-
-:1S 007: 1S                 -19.720627159 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.294774937      0.000000000      0.000000000      6.294774937
-
-:1S 008: 1S                 -19.714725639 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.554471635      0.000000000      0.000000000     -6.554471635
-
-:1S 009: 1S                 -19.718077352 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.349703882      0.000000000      0.000000000     -0.349703882
-
-:1S 010: 1S                 -19.718106041 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.473368742      0.000000000      0.000000000     -4.473368742
-
-:1S 011: 1S                 -19.711766987 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.282037846     -3.255379117     -4.159619047      0.000000000
-
-:1S 012: 1S                 -19.710603391 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700894870 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755417        0.000000      122.811039      127.566457
-:RTO002:   2        4.608923        0.000000      122.765173      127.374096
-:RTO003:   3        4.608299        0.000000      122.763689      127.371987
-:RTO004:   4        4.606801        0.000000      122.759041      127.365842
-:RTO005:   5        4.605029        0.000000      122.758792      127.363822
-:RTO006:   6        4.605772        0.000000      122.752309      127.358081
-:RTO007:   7        4.610156        0.000000      122.755726      127.365882
-:RTO008:   8        4.610607        0.000000      122.758563      127.369170
-:RTO009:   9        4.604163        0.000000      122.757794      127.361957
-:RTO010:  10        4.607983        0.000000      122.757658      127.365641
-:RTO011:  11        4.610070        0.000000      122.758174      127.368245
-:RTO012:  12        4.601883        0.000000      122.756915      127.358798
-:RTO013:  13        4.590490        0.000000      122.756827      127.347317
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4283794
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159801
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687876
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705289
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808427
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818751
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936017
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873731
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820869
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840786
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836991
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826980
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860835
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879526
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4335056
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217317
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693059
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704460
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808138
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813071
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928203
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872423
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819431
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834340
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835653
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825619
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853822
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869897
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069222
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006168
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001705
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000606
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0006852
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009402
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001539
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001670
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007719
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001560
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001579
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008388
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011515
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069222 for atom    1 spin 1)      0.0008395
-:BIG check (qbig,qrms,qtot)    0.231D-02   0.127D-02   0.839D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          33        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70133 DISTAN  1.053E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.587E-02 % 
- Step History
- 1  1.6190E-01  1.0156E+00  4.6710E-03  1.0000E+00
- 2  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 3  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 4  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 5  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 6  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 7  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 8  1.5926E-01  9.9302E-01  1.4579E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   25
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   6.051244E-01   0.000000E+00   3.938082E-03   7.991990E+00   8.604357E+00   0.000000E+00
-   2   1.778159E-03   0.000000E+00   8.587619E-03   6.564347E-03   4.748888E-03   0.000000E+00
-   3   1.743414E-04   0.000000E+00   3.311555E-03   1.443044E-03  -2.029106E-03   0.000000E+00
-   4   1.345748E-06   0.000000E+00   2.871154E-01   1.783200E-06   2.385728E-06   0.000000E+00
-   5   9.938800E-08   0.000000E+00   2.856050E-01   2.762320E-07  -1.270180E-06   0.000000E+00
-   6  -1.622207E-09   2.809488E-09   3.556757E-03   6.684529E-08   1.757850E-07   0.000000E+00
-   7  -1.622207E-09  -2.809488E-09   8.552892E-03   3.533574E-08   5.062681E-09   0.000000E+00
-   8   1.681767E-08   0.000000E+00   6.411090E-03   3.266960E-09   7.512559E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.588D+01  0.132D+02
-:INFO :   Ratio Explained   2.262E-07
-Expected diagonalization  2.5000E-04  2.5000E-04
-:INFO :  Singular value   8.661E+00 Weight   1.000E+00 Projections   1.160E-02 -2.412E-02
-:INFO :  Singular value   4.768E-03 Weight   9.973E-01 Projections   1.144E-02  6.054E-03
-:INFO :  Singular value   2.017E-03 Weight   9.849E-01 Projections   1.192E-02  1.434E-02
-:INFO :  Singular value   2.981E-06 Weight   1.422E-04 Projections  -2.621E-04  9.266E-06
-:INFO :  Singular value   1.106E-06 Weight   1.956E-05 Projections   2.184E-03 -1.659E-06
-:INFO :  Singular value   1.826E-07 Weight   5.332E-07 Projections   1.137E-02  1.415E-07
-:INFO :  Singular value   6.623E-08 Weight   7.018E-08 Projections   1.192E-02  1.451E-08
-:INFO :  Singular value   5.061E-09 Weight   4.098E-10 Projections   1.186E-02 -7.175E-11
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.74  1.643E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   178.36  1.606E+01
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.163D+00  0.200D+00  0.722D+02  0.163D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.955 PRED 0.001 NEXT 0.002 COND 1.08E+00
-:INFOA :   Angle     MSEC  to MSR1 Full     160.64
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.295E-04 |PRATT|= 4.820E-02 ANGLE= 149.4 DEGREES
-:DIRQ :  |MSR1|= 1.341E-04 |PRATT|= 4.821E-02 ANGLE= 147.3 DEGREES
-:DIR  :  |MSR1|= 1.864E-04 |PRATT|= 6.818E-02 ANGLE= 148.3 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.163  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334947
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217364
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693068
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704461
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808139
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813068
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928189
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872423
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819432
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834332
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835654
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825624
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853816
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869891
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707421
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.602          0.000          0.000        -25.602 partial forces
-:FOR002:   2.ATOM         50.678        -50.482          4.450          0.000 partial forces
-:FOR003:   3.ATOM         10.759         -0.002         10.759          0.000 partial forces
-:FOR004:   4.ATOM          6.468         -5.347         -3.639          0.000 partial forces
-:FOR005:   5.ATOM          4.004          0.000          0.000          4.004 partial forces
-:FOR006:   6.ATOM         34.491          0.000          0.000         34.491 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.028          0.000          0.000         -9.028 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.710          0.000          0.000          0.710 partial forces
-:FOR011:  11.ATOM          1.823          0.000          0.000          1.823 partial forces
-:FOR012:  12.ATOM          3.338          1.856          2.775          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.801         22.172          0.000 partial forces
-:FCA002:   2.ATOM                       -50.482          4.450          0.000 partial forces
-:FCA003:   3.ATOM                        -0.002         10.759          0.000 partial forces
-:FCA004:   4.ATOM                        -5.347         -3.639          0.000 partial forces
-:FCA005:   5.ATOM                         2.002          3.468          0.000 partial forces
-:FCA006:   6.ATOM                        17.245         29.870          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.514         -7.818          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.355          0.615          0.000 partial forces
-:FCA011:  11.ATOM                         1.823          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.856          2.775          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.781283271    14.781283271     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.291478576   -24.696130461     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.002705162    10.758126862     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.173836975    -6.725878439     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.311775645     4.623551289     0.000000000 partial forces
-:FGL006:   6.ATOM                19.913284436    39.826568872     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.092159220    -1.546079610     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.212289210   -10.424578419     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.552142293     2.776071146     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.410078374     0.820156748     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.104616795     1.052308398     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.142609222     3.846019311     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE035: 35. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75450   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11751     0.19334
-                               V22  TOT/SRF=     1.25789    -1.00277
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11936    0.00000    0.00000       -1.11936    0.00000    0.00000
-              0.00000   -3.63513    0.00000        0.00000   -3.63513    0.00000
-              0.00000    0.00000    4.75450        0.00000    0.00000    4.75450
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52914
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22326   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92540    -1.05259
-                               V22  TOT/SRF=     0.36909    -0.09771
-                               V22M TOT/SRF=    -0.54379    -0.04463
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74254   -0.54379    0.00000       -0.45441    0.00000    0.00000
-             -0.54379   -1.48072    0.00000        0.00000   -1.76885    0.00000
-              0.00000    0.00000    2.22326        0.00000    0.00000    2.22326
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5299  0.0000
-                                     -0.5299  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59122
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31171   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00200    -1.00566
-                               V22  TOT/SRF=     0.54300    -0.00452
-                               V22M TOT/SRF=    -0.09182     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61286   -0.09182    0.00000       -0.60515    0.00000    0.00000
-             -0.09182   -1.69886    0.00000        0.00000   -1.70656    0.00000
-              0.00000    0.00000    2.31171        0.00000    0.00000    2.31171
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47645
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70009   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33835    -0.99699
-                               V22  TOT/SRF=     0.03099    -0.01045
-                               V22M TOT/SRF=    -0.18106    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18106    0.00000       -1.16635    0.00000    0.00000
-             -0.18106   -1.38104    0.00000        0.00000   -1.53374    0.00000
-              0.00000    0.00000    2.70009        0.00000    0.00000    2.70009
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8434  0.0000
-                                     -0.8434  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13607
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63528   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21727     0.50199
-                               V22  TOT/SRF=     1.93249    -0.86201
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63528    0.00000    0.00000        2.63528    0.00000    0.00000
-              0.00000   -1.22970    0.00000        0.00000   -1.22970    0.00000
-              0.00000    0.00000   -1.40558        0.00000    0.00000   -1.40558
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06674
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90606   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16103     0.53931
-                               V22  TOT/SRF=     1.23574    -0.95274
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90606    0.00000    0.00000        1.90606    0.00000    0.00000
-              0.00000   -0.56542    0.00000        0.00000   -0.56542    0.00000
-              0.00000    0.00000   -1.34064        0.00000    0.00000   -1.34064
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40671
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77917   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21818     0.48676
-                               V22  TOT/SRF=     2.07585    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77917    0.00000    0.00000        2.77917    0.00000    0.00000
-              0.00000   -1.37254    0.00000        0.00000   -1.37254    0.00000
-              0.00000    0.00000   -1.40663        0.00000    0.00000   -1.40663
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01227
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91604   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30523     0.50416
-                               V22  TOT/SRF=     2.16246    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91604    0.00000    0.00000        2.91604    0.00000    0.00000
-              0.00000   -1.40889    0.00000        0.00000   -1.40889    0.00000
-              0.00000    0.00000   -1.50715        0.00000    0.00000   -1.50715
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03370
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66406   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09803     0.50143
-                               V22  TOT/SRF=     2.03011    -0.86346
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66406    0.00000    0.00000        2.66406    0.00000    0.00000
-              0.00000   -1.39616    0.00000        0.00000   -1.39616    0.00000
-              0.00000    0.00000   -1.26790        0.00000    0.00000   -1.26790
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04814
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81665   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22267     0.49599
-                               V22  TOT/SRF=     2.11073    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81665    0.00000    0.00000        2.81665    0.00000    0.00000
-              0.00000   -1.40482    0.00000        0.00000   -1.40482    0.00000
-              0.00000    0.00000   -1.41182        0.00000    0.00000   -1.41182
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90257   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29109     0.48537
-                               V22  TOT/SRF=     2.15716    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90257    0.00000    0.00000        2.90257    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49083        0.00000    0.00000   -1.49083
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02725
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61305   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26296    -1.00627
-                               V22  TOT/SRF=     0.02295     0.01016
-                               V22M TOT/SRF=    -0.04269     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28357   -0.04269    0.00000       -1.25806    0.00000    0.00000
-             -0.04269   -1.32948    0.00000        0.00000   -1.35499    0.00000
-              0.00000    0.00000    2.61305        0.00000    0.00000    2.61305
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03710
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38555   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06595    -1.02353
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19278    0.00000    0.00000       -1.19278    0.00000    0.00000
-              0.00000   -1.19278    0.00000        0.00000   -1.19278    0.00000
-              0.00000    0.00000    2.38555        0.00000    0.00000    2.38555
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.451908185      0.000000000      0.000000000   -188.451908185
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.311256893    -52.763753309    -16.592813983      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.242580763     35.202086823     14.943495801      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.839999884     -4.386979001    -17.292195092      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.154097740      0.000000000      0.000000000      9.154097740
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.097446639      0.000000000      0.000000000     48.097446639
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.027811693      0.000000000      0.000000000     -4.027811693
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.327477712      0.000000000      0.000000000    -15.327477712
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.362080119      0.000000000      0.000000000     11.362080119
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.058551695      0.000000000      0.000000000      1.058551695
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.293054194      0.000000000      0.000000000      6.293054194
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.611791003      5.108588720      6.932911767      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708191E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708191E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904311E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904311E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906999E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906999E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866845E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866845E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893981E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893981E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146290E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146290E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893022E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893022E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884276E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884276E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912282E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912282E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889906E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889906E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887288E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887288E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955199E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955199E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977252E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977252E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20904961   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69368   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83345  -2.69368  -1.13976 v5,v5c,v5x  -0.00909   0.12968  -0.13877
-:VZERY:v0,v0c,v0x  -0.17551   0.00000  -0.17551 v5,v5c,v5x  -0.17551   0.00000  -0.17551
-:VZERX:v0,v0c,v0x  -0.27547  -0.08304  -0.19243 v5,v5c,v5x  -0.12041   0.04148  -0.16188
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642712   -1.6011389   -1.6011389   -1.5965109   -1.5965109
-:EIG00006:      -1.5955095   -1.5630355   -1.4624768   -1.4616498   -1.4616498
-:EIG00011:      -1.4551523   -1.4551523   -1.4313788   -1.3947725   -1.3947725
-:EIG00016:      -1.3932411   -1.3868091   -1.3868091   -1.3284075   -1.2344055
-:EIG00021:      -1.2327832   -1.2327832   -1.2292252   -1.2292252   -1.1866051
-:EIG00026:      -1.1573259   -1.1571041   -1.1571041   -1.1370886   -1.1370886
-:EIG00031:      -1.0990459   -1.0580132   -1.0569466   -1.0569466   -1.0364520
-:EIG00036:      -1.0364520   -0.9591573   -0.8804865   -0.8804865   -0.8804188
-:EIG00041:      -0.8739364   -0.8739364   -0.8673630   -0.8658332   -0.8631904
-:EIG00046:      -0.8631904   -0.8283132   -0.8283132   -0.7741841   -0.7624622
- 
-:EIG00051:      -0.7586960   -0.7568526   -0.7568526   -0.7294256   -0.7294256
-:EIG00056:      -0.7132232   -0.6844053   -0.6844053   -0.6806252   -0.6806252
-:EIG00061:      -0.6804103   -0.6698372   -0.6688458   -0.6688458   -0.6653737
-:EIG00066:      -0.6653737   -0.6652927   -0.6650289   -0.6626066   -0.6626066
-:EIG00071:      -0.6467353   -0.5840116   -0.5840116   -0.5426998   -0.5360904
-:EIG00076:      -0.5360904   -0.5323441   -0.5256679   -0.5245083   -0.5245083
-:EIG00081:      -0.5217586   -0.5217586   -0.5117418   -0.4979035   -0.4566837
-:EIG00086:      -0.4566837   -0.4563121   -0.4548850   -0.4548850   -0.4335425
-:EIG00091:      -0.4335425   -0.3957227   -0.3075675   -0.3075675   -0.3072549
-:EIG00096:      -0.3058099   -0.3058099   -0.2210492   -0.1933154   -0.1933154
- 
-:EIG00101:      -0.1000852   -0.0985807   -0.0985807   -0.0907753   -0.0907753
-:EIG00106:      -0.0374296    0.0420647    0.0420647    0.0468433    0.0489776
-:EIG00111:       0.0525080    0.0525080    0.1019745    0.1090087    0.1092958
-:EIG00116:       0.1411084    0.1411338    0.1411338    0.1441380    0.1441380
-:EIG00121:       0.1535242    0.1722751    0.1792919    0.1792919    0.1855664
-:EIG00126:       0.1855664    0.1886486    0.1977219    0.1984186    0.1984186
-:EIG00131:       0.2001709    0.2001709    0.2012154    0.2039593    0.2064164
-:EIG00136:       0.2064164    0.2067384    0.2067384    0.2087095    0.2133732
-:EIG00141:       0.2820437    0.2826147    0.2845151    0.2845151    0.2851047
-:EIG00146:       0.2851047    0.3069272    0.3078055    0.3078055    0.3099238
- 
-:EIG00151:       0.3099238    0.3130416    0.3251646    0.3307929    0.3313961
-:EIG00156:       0.3313961    0.3332555    0.3332555    0.3383310    0.3393323
-:EIG00161:       0.3393323    0.3402140    0.3431197    0.3466041    0.3466041
-:EIG00166:       0.3669660    0.3870410    0.3893497    0.3893497    0.3894066
-:EIG00171:       0.3897505    0.3897505    0.3927899    0.3995419    0.3995419
-:EIG00176:       0.4007323    0.4007323    0.4010993    0.4023025    0.4059430
-:EIG00181:       0.4059430    0.4064948    0.4100362    0.4100362    0.4247988
-:EIG00186:       0.4263391    0.4263391    0.4281467    0.4281467    0.4285793
-:EIG00191:       0.4338545    0.4338545    0.4344354    0.4344354    0.4347728
-:EIG00196:       0.4389525    0.4419870    0.4501360    0.4501360    0.4618742
- 
-:EIG00201:       0.4618742    0.4654830    0.4654830    0.4656229    0.4731072
-:EIG00206:       0.4731072    0.4739066    0.4739066    0.4741741    0.4744465
-:EIG00211:       0.4811987    0.4825430    0.4825430    0.4850114    0.4850114
-:EIG00216:       0.4875690    0.4876199    0.4876199    0.4880435    0.4880435
-:EIG00221:       0.4882819    0.4885569    0.4958986    0.4973262    0.4973262
-:EIG00226:       0.4988213    0.4988213    0.4990977    0.5005868    0.5005868
-:EIG00231:       0.5017918    0.5023237    0.5023237    0.5062689    0.5571931
-:EIG00236:       0.5692323    0.5713343    0.5713343    0.5714900    0.5720922
-:EIG00241:       0.5720922    0.5939386    0.5969550    0.5972741    0.5972741
-:EIG00246:       0.5987549    0.5987549    0.5997108    0.6014204    0.6014204
- 
-:EIG00251:       0.6051858    0.6051858    0.6056503    0.6067283    0.6070711
-:EIG00256:       0.6184987    0.6184987    0.6191384    0.6193349    0.6193349
-:EIG00261:       0.6193373    0.6241834    0.6264942    0.6264942    0.6307663
-:EIG00266:       0.6312070    0.6312070    0.6325430    0.6358312    0.6358312
-:EIG00271:       0.6462945    0.6473698    0.6473698    0.6508084    0.6508084
-:EIG00276:       0.6511211    0.6522346    0.6522346    0.6664308    0.6747041
-:EIG00281:       0.6747041    0.6751112    0.6751112    0.6756954    0.6757661
-:EIG00286:       0.6818812    0.6870602    0.6870602    0.6882114    0.6882114
-:EIG00291:       0.6890405    0.6895796    0.6895796    0.6921101    0.6935059
-:EIG00296:       0.6935059    0.6956952    0.7000780    0.7002163    0.7007726
- 
-:EIG00301:       0.7012343    0.7012343    0.7022390    0.7022390    0.7060512
-:EIG00306:       0.7123140    0.7132503    0.7132503    0.7143938    0.7143938
-:EIG00311:       0.7144302    0.7173469    0.7173469    0.7176483    0.7181359
-:EIG00316:       0.7181359    0.7185394    0.7185394    0.7246671    0.7670058
-:EIG00321:       0.7676929    0.7676929    0.7685615    0.7690382    0.7690382
-:EIG00326:       0.7747909    0.7751179    0.7768603    0.7768603    0.7781440
-:EIG00331:       0.7781440    0.7785019    0.7847891    0.7869060    0.7876794
-:EIG00336:       0.7876794    0.7876921    0.7876921    0.7885756    0.7885756
-:EIG00341:       0.7888594    0.7893510    0.7894389    0.7894389    0.7998680
-:EIG00346:       0.8076463    0.8081721    0.8081721    0.8086492    0.8086492
- 
-:EIG00351:       0.8097414    0.8097414    0.8098454    0.8101302    0.8113887
-:EIG00356:       0.8113887    0.8146045    0.8146045    0.8366029    0.8549861
-:EIG00361:       0.8588238    0.8588238    0.8626077    0.8626077    0.8631789
-:EIG00366:       0.8633628    0.8634225    0.8634225    0.8650403    0.8650403
-:EIG00371:       0.8691084    0.8691084    0.8694013    0.8719343    0.8758301
-:EIG00376:       0.8758301    0.8768196    0.8768196    0.8778697    0.8778950
-:EIG00381:       0.8782617    0.8800670    0.8805331    0.8805331    0.8822359
-:EIG00386:       0.8825430    0.8825430    0.9019687    0.9019687    0.9027145
-:EIG00391:       0.9027145    0.9030319    0.9030319    0.9036135    0.9038446
-:EIG00396:       0.9046141    0.9052100    0.9052100    0.9072369    0.9076601
- 
-:EIG00401:       0.9086875    0.9086875    0.9109281    0.9109281    0.9114632
-:EIG00406:       0.9208816    0.9208816    0.9223423    0.9276130    0.9276130
-:EIG00411:       0.9283616    0.9290632    0.9290632    0.9513278    0.9575009
-:EIG00416:       0.9575009    0.9582969    0.9583324    0.9587210    0.9587210
-:EIG00421:       0.9603925    0.9603925    0.9631052    0.9698985    0.9698985
-:EIG00426:       0.9801104    0.9803548    0.9803548    0.9808390    0.9832085
-:EIG00431:       0.9832085    0.9936190    0.9953475    0.9962927    0.9962927
-:EIG00436:       0.9963566    0.9974533    0.9974533    0.9979394    0.9994672
-:EIG00441:       0.9994672    1.0017133    1.0017133    1.0039208    1.0113944
-:EIG00446:       1.0113944    1.0115459    1.0134066    1.0134066    1.0163289
- 
-:EIG00451:       1.0220843    1.0220843    1.0240096    1.0269970    1.0326151
-:EIG00456:       1.0326151    1.0331829    1.0331829    1.0351404    1.0351404
-:EIG00461:       1.0355372    1.0370517    1.0372100    1.0410842    1.0410842
-:EIG00466:       1.0465134    1.0465134    1.0496903    1.0579480    1.0609880
-:EIG00471:       1.0611609    1.0611609    1.0623339    1.0623339    1.0643122
-:EIG00476:       1.0643483    1.0643483    1.0713032    1.0713032    1.0804119
-:EIG00481:       1.0975409    1.1297701    1.1298310    1.1298310    1.1339801
-:EIG00486:       1.1339801    1.1493380    1.1526763    1.1526763    1.1557764
-:EIG00491:       1.1562961    1.1562961    1.1572898    1.1584831    1.1584831
-:EIG00496:       1.1594262    1.1594262    1.1663597    1.1755388    1.1821362
- 
-:EIG00501:       1.1840660    1.1840660    1.1846075    1.1849100    1.1849100
-:EIG00506:       1.1887398    1.1937201    1.1996903    1.1996903    1.2015516
-:EIG00511:       1.2039816    1.2039816    1.2081380    1.2081380    1.2093113
-:EIG00516:       1.2093113    1.2094271    1.2119305    1.2123720    1.2132137
-:EIG00521:       1.2132137    1.2146699    1.2146807    1.2146807    1.2150978
-:EIG00526:       1.2150978    1.2165329    1.2165329    1.2184717    1.2231725
-:EIG00531:       1.2231725    1.2237171    1.2239303    1.2272808    1.2273406
-:EIG00536:       1.2273406    1.2286223    1.2286223    1.2310862    1.2378440
-:EIG00541:       1.2378440    1.2391752    1.2402530    1.2404160    1.2404160
-:EIG00546:       1.2404523    1.2410737    1.2410737    1.2412340    1.2412340
- 
-:EIG00551:       1.2416681    1.2432004    1.2433730    1.2433730    1.2508577
-:EIG00556:       1.2508577    1.2545326    1.2589318    1.2714046    1.2714046
-:EIG00561:       1.2729994    1.2739567    1.2739567    1.2775529    1.2779563
-:EIG00566:       1.2779563    1.2799089    1.2807410    1.2807410    1.2821133
-:EIG00571:       1.2949946    1.2958083    1.2975819    1.2975819    1.2998766
-:EIG00576:       1.2998766    1.3016567    1.3016567    1.3038020    1.3155008
-:EIG00581:       1.3159780    1.3159780    1.3170759    1.3197165    1.3197165
-:EIG00586:       1.3226314    1.3226314    1.3242321    1.3242321    1.3249370
-:EIG00591:       1.3263102    1.3270689    1.3270689    1.3311581    1.3341713
-:EIG00596:       1.3361539    1.3361539    1.3478623    1.3481886    1.3482016
- 
-:EIG00601:       1.3482016    1.3488573    1.3488573    1.3496604    1.3496604
-:EIG00606:       1.3501406    1.3501406    1.3508474    1.3508474    1.3512665
-:EIG00611:       1.3584414    1.3584414    1.3589552    1.3607300    1.3622559
-:EIG00616:       1.3622559    1.3631954    1.3645854    1.3707687    1.3707687
-:EIG00621:       1.3710808    1.3720252    1.3720252    1.3731998    1.3731998
-:EIG00626:       1.3740733    1.3759223    1.3759223    1.3764234    1.3768288
-:EIG00631:       1.3783529    1.3783529    1.3792914    1.3818761    1.3819496
-:EIG00636:       1.3819496    1.3840291    1.3840291    1.3846389    1.3847030
-:EIG00641:       1.3847030    1.3848502    1.3848502    1.3850413    1.3904872
-:EIG00646:       1.3963832    1.3963832    1.3969677    1.4167083    1.4171443
- 
-:EIG00651:       1.4171443    1.4173785    1.4200977    1.4264760    1.4264760
-:EIG00656:       1.4273944    1.4273944    1.4320746    1.4320746    1.4327270
-:EIG00661:       1.4346302    1.4346302    1.4352191    1.4352191    1.4357206
-:EIG00666:       1.4369764    1.4374148    1.4422158    1.4445045    1.4445045
-:EIG00671:       1.4473988    1.4509499    1.4509499    1.4515169    1.4515169
-:EIG00676:       1.4530043    1.4530544    1.4530544    1.4618787    1.4618787
-:EIG00681:       1.4629164    1.4651052    1.4697030    1.4697030    1.4719748
-:EIG00686:       1.4735434    1.4735434    1.4739479    1.4739479    1.4742278
-:EIG00691:       1.4754242    1.4800901    1.4800901    1.4806474    1.4900935
-:EIG00696:       1.4905096    1.4905096    1.4925004    1.4925004    1.4963177
- 
-:EIG00701:       1.4963177    1.4964378    1.4985313    1.5022195    1.5022195
-:EIG00706:       1.5041875    1.5041875    1.5044677    1.5050207    1.5056571
-:EIG00711:       1.5056571    1.5066886    1.5066886    1.5067660    1.5071600
-:EIG00716:       1.5071600    1.5073087    1.5245467    1.5245467    1.5257089
-:EIG00721:       1.5262196    1.5262196    1.5262233    1.5277188    1.5277188
-:EIG00726:       1.5301973    1.5416289    1.5416289    1.5426605    1.5473537
-:EIG00731:       1.5550624    1.5550624    1.5553071    1.5567204    1.5567204
-:EIG00736:       1.5581950    1.5592364    1.5692771    1.5692771    1.5725583
-:EIG00741:       1.5725583    1.5748512    1.5748512    1.5762017    1.5769408
-:EIG00746:       1.5769408    1.5771242    1.5776047    1.5776047    1.5776377
- 
-:EIG00751:       1.5819809    1.5830066    1.5845093    1.5845093    1.5845615
-:EIG00756:       1.5860652    1.5860652    1.5886909    1.5965848    1.6006513
-:EIG00761:       1.6006513    1.6037892    1.6037892    1.6039994    1.6051383
-:EIG00766:       1.6051383    1.6051754    1.6066294    1.6091094    1.6091094
-:EIG00771:       1.6098334    1.6098334    1.6107130    1.6167011    1.6183091
-:EIG00776:       1.6183091    1.6292389    1.6348840    1.6348840    1.6393531
-:EIG00781:       1.6393531    1.6400015    1.6401206    1.6423398    1.6423398
-:EIG00786:       1.6482048    1.6482048    1.6483173    1.6490847    1.6505446
-:EIG00791:       1.6505446    1.6512615    1.6515655    1.6515655    1.6527722
-:EIG00796:       1.6532961    1.6532961    1.6538750    1.6538750    1.6552850
- 
-:EIG00801:       1.6590965    1.6599983    1.6599983    1.6614635    1.6614635
-:EIG00806:       1.6623463    1.6626299    1.6626299    1.6630331    1.6640391
-:EIG00811:       1.6640391    1.6647644    1.6648058    1.6648058    1.6679541
-:EIG00816:       1.6718865    1.6767573    1.6767573    1.6790466    1.6924097
-:EIG00821:       1.6967551    1.6976988    1.6976988    1.6979054    1.6979054
-:EIG00826:       1.6991485    1.6991485    1.7017422    1.7017422    1.7033038
-:EIG00831:       1.7047510    1.7240965    1.7255497    1.7255497    1.7259107
-:EIG00836:       1.7259107    1.7297818    1.7388642    1.7555144    1.7555144
-:EIG00841:       1.7555417    1.7562443    1.7562443    1.7578644    1.7578644
-:EIG00846:       1.7581721    1.7595622    1.7595622    1.7605857    1.7605857
- 
-:EIG00851:       1.7610061    1.7636453    1.7686413    1.7686413    1.7706978
-:EIG00856:       1.7716377    1.7716377    1.7745628    1.7759706    1.7759706
-:EIG00861:       1.7809397    1.7862187    1.7866658    1.7869929    1.7869929
-:EIG00866:       1.7870231    1.7870231    1.7880430    1.7887793    1.7887793
-:EIG00871:       1.7889517    1.7889517    1.7891107    1.7903623    1.7903623
-:EIG00876:       1.7942806    1.7942806    1.7952585    1.7952585    1.7966123
-:EIG00881:       1.7973683    1.8008159    1.8015127    1.8015127    1.8075180
-:EIG00886:       1.8120559    1.8288889    1.8289324    1.8289324    1.8296714
-:EIG00891:       1.8296714    1.8331589    1.8372158    1.8372158    1.8378539
-:EIG00896:       1.8392792    1.8392792    1.8448250    1.8448250    1.8454909
- 
-:EIG00901:       1.8490824    1.8527424    1.8527424    1.8584711    1.8623785
-:EIG00906:       1.8623785    1.8681858    1.8681858    1.8709578    1.8716333
-:EIG00911:       1.8716508    1.8716508    1.8727775    1.8727775    1.8814898
-:EIG00916:       1.8866676    1.8866676    1.8893684    1.8895211    1.8895211
-:EIG00921:       1.8936120    1.8960573    1.8960573    1.9015955    1.9015955
-:EIG00926:       1.9029887    1.9037248    1.9037248    1.9037962    1.9040470
-:EIG00931:       1.9040470    1.9052513    1.9065608    1.9108939    1.9111388
-:EIG00936:       1.9111388    1.9215661    1.9215661    1.9241634    1.9250017
-:EIG00941:       1.9251053    1.9251053    1.9256112    1.9256112    1.9280115
-:EIG00946:       1.9280115    1.9286157    1.9312700    1.9395455    1.9395455
- 
-:EIG00951:       1.9395917    1.9409498    1.9409498    1.9445876    1.9445876
-:EIG00956:       1.9459868    1.9472282    1.9472282    1.9474122    1.9489144
-:EIG00961:       1.9527691    1.9527691    1.9536359    1.9537829    1.9537829
-:EIG00966:       1.9561173    1.9561444    1.9561444    1.9573738    1.9576305
-:EIG00971:       1.9577451    1.9577451    1.9607749    1.9623882    1.9635854
-:EIG00976:       1.9635854    1.9654087    1.9657916    1.9657916    1.9677887
-:EIG00981:       1.9682019    1.9682019    1.9695510    1.9700975    1.9700975
-:EIG00986:       1.9705697    1.9711270    1.9711270    1.9741385    1.9741385
-:EIG00991:       1.9746268    1.9746268    1.9765103    1.9765103    1.9766923
-:EIG00996:       1.9814895    1.9818359    1.9888673    1.9888673    1.9920730
- 
-:EIG01001:       1.9962317    1.9962317    1.9978662    1.9978662    2.0090228
-:EIG01006:       2.0090228    2.0091400    2.0094092    2.0182414    2.0217019
-:EIG01011:       2.0217019    2.0223343    2.0223918    2.0230895    2.0230895
-:EIG01016:       2.0235740    2.0246326    2.0246326    2.0263338    2.0263338
-:EIG01021:       2.0350175    2.0452242    2.0452242    2.0466392    2.0476053
-:EIG01026:       2.0477181    2.0477181    2.0481204    2.0486410    2.0487018
-:EIG01031:       2.0487018    2.0507456    2.0507456    2.0515866    2.0530189
-:EIG01036:       2.0530189    2.0545500    2.0545500    2.0587777    2.0587777
-:EIG01041:       2.0588685    2.0612075    2.0612989    2.0612989    2.0624688
-:EIG01046:       2.0624688    2.0644044    2.0649753    2.0649753    2.0649791
- 
-:EIG01051:       2.0715251    2.0724352    2.0724352    2.0739672    2.0742358
-:EIG01056:       2.0742358    2.0921553    2.0934939    2.0934939    2.0969689
-:EIG01061:       2.0993488    2.0993488    2.1066614    2.1085540    2.1085540
-:EIG01066:       2.1093457    2.1102157    2.1102157    2.1103780    2.1111239
-:EIG01071:       2.1117115    2.1117115    2.1158343    2.1158343    2.1165980
-:EIG01076:       2.1170773    2.1170773    2.1174638    2.1174638    2.1181077
-:EIG01081:       2.1214411    2.1218548    2.1218548    2.1228654    2.1228654
-:EIG01086:       2.1231931    2.1276852    2.1400442    2.1400442    2.1504091
-:EIG01091:       2.1504091    2.1509840    2.1518688    2.1518688    2.1535810
-:EIG01096:       2.1538579    2.1539172    2.1568184    2.1568184    2.1589346
- 
-:EIG01101:       2.1589346    2.1597236    2.1620688    2.1620688    2.1626983
-:EIG01106:       2.1626983    2.1628548    2.1632230    2.1632230    2.1634663
-:EIG01111:       2.1636910    2.1650545    2.1650545    2.1655330    2.1655330
-:EIG01116:       2.1698897    2.1701909    2.1703687    2.1703687    2.1705105
-:EIG01121:       2.1722857    2.1722857    2.1757235    2.1763322    2.1763322
-:EIG01126:       2.1820633    2.1840879    2.1840879    2.1846151    2.1856480
-:EIG01131:       2.1858153    2.1863496    2.1863496    2.1864053    2.1864053
-:EIG01136:       2.1871508    2.1871508    2.1877702    2.1877702    2.1902966
-:EIG01141:       2.1909575    2.1930094    2.1930094    2.1981076    2.1999685
-:EIG01146:       2.2003378    2.2003378    2.2018499    2.2018499    2.2023353
- 
-:EIG01151:       2.2067970    2.2078834    2.2078834    2.2085690    2.2088657
-:EIG01156:       2.2088657    2.2089339    2.2089339    2.2099547    2.2099547
-:EIG01161:       2.2100878    2.2111395    2.2117877    2.2117877    2.2120292
-:EIG01166:       2.2126801    2.2137308    2.2137308    2.2149551    2.2167489
-:EIG01171:       2.2167489    2.2167775    2.2183087    2.2183087    2.2200068
-:EIG01176:       2.2203013    2.2203013    2.2206849    2.2206849    2.2211028
-:EIG01181:       2.2216191    2.2216191    2.2223390    2.2223390    2.2231871
-:EIG01186:       2.2247161    2.2252873    2.2252873    2.2286744    2.2307584
-:EIG01191:       2.2431699    2.2433024    2.2433024    2.2433965    2.2433965
-:EIG01196:       2.2446901    2.2448054    2.2448054    2.2488707    2.2488707
- 
-:EIG01201:       2.2496007    2.2526344    2.2526344    2.2543391    2.2557419
-:EIG01206:       2.2557419    2.2565962    2.2576793    2.2602800    2.2602800
-:EIG01211:       2.2717505    2.2717505    2.2722734    2.2738926    2.2738926
-:EIG01216:       2.2749097    2.2928782    2.3050005    2.3050005    2.3064430
-:EIG01221:       2.3103249    2.3103249    2.3369203    2.3410598    2.3410598
-:EIG01226:       2.3436517    2.3436517    2.3443484    2.3464466    2.3484198
-:EIG01231:       2.3489614    2.3489614    2.3509667    2.3510750    2.3510750
-:EIG01236:       2.3547399    2.3560106    2.3560106    2.3566263    2.3566263
-:EIG01241:       2.3608418    2.3788669    2.3788669    2.3792716    2.3810162
-:EIG01246:       2.3810162    2.3867013    2.3947127    2.3947696    2.3947696
- 
-:EIG01251:       2.3954993    2.3954993    2.3969271    2.3969271    2.3980092
-:EIG01256:       2.3984448    2.3984635    2.3992027    2.3992027    2.3996107
-:EIG01261:       2.3996765    2.3996765    2.4020741    2.4020741    2.4045851
-:EIG01266:       2.4045851    2.4098552    2.4098552    2.4100332    2.4127674
-:EIG01271:       2.4129508    2.4129508    2.4132949    2.4135164    2.4135164
-:EIG01276:       2.4143555    2.4160868    2.4160868    2.4164450    2.4177456
-:EIG01281:       2.4178953    2.4178953    2.4186402    2.4186402    2.4198547
-:EIG01286:       2.4198547    2.4203421    2.4207956    2.4207956    2.4215747
-:EIG01291:       2.4215747    2.4231413    2.4244020    2.4277909    2.4277909
-:EIG01296:       2.4316899    2.4360247    2.4399374    2.4403386    2.4403386
- 
-:EIG01301:       2.4409055    2.4422661    2.4422661    2.4424439    2.4424439
-:EIG01306:       2.4430877    2.4430877    2.4448317    2.4510174    2.4510174
-:EIG01311:       2.4520796    2.4521814    2.4521814    2.4541732    2.4558104
-:EIG01316:       2.4558104    2.4606121    2.4619939    2.4620382    2.4620382
-:EIG01321:       2.4672052    2.4679269    2.4679269    2.4689855    2.4689855
-:EIG01326:       2.4696712    2.4713140    2.4713140    2.4725368    2.4729616
-:EIG01331:       2.4729616    2.4752191    2.4752191    2.4780491    2.4804821
-:EIG01336:       2.4830579    2.4830579    2.4838903    2.4889339    2.4906453
-:EIG01341:       2.4906453    2.4912146    2.4912146    2.4971458
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454885   -0.398939  2.00000000
-:BAN00090:  90   -0.437555   -0.396882  2.00000000
-:BAN00091:  91   -0.433543   -0.390944  2.00000000
-:BAN00092:  92   -0.395723   -0.369698  2.00000000
-:BAN00093:  93   -0.383146   -0.307568  2.00000000
-:BAN00094:  94   -0.382628   -0.307568  2.00000000
-:BAN00095:  95   -0.375955   -0.307255  2.00000000
-:BAN00096:  96   -0.340189   -0.299900  2.00000000
-:BAN00097:  97   -0.305810   -0.268419  2.00000000
-:BAN00098:  98   -0.221728   -0.204577  1.89922345
-:BAN00099:  99   -0.205073   -0.193315  0.10077655
-:BAN00100: 100   -0.197491   -0.193315  0.00000000
-:BAN00101: 101   -0.156398   -0.100085  0.00000000
-:BAN00102: 102   -0.099436   -0.071648  0.00000000
-:BAN00103: 103   -0.098581   -0.058624  0.00000000
-:BAN00104: 104   -0.090775   -0.043054  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050299583
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816174
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1371 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1787    1.1371 -0.6464    0.0207 -0.8170    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18507    -5.25042     5.06535       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969031
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2803    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8345
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52689    -0.52654    -2.53491     4.06180       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970778
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44022    -0.12037    -2.64108     4.08130       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981088
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20846    -0.19389    -2.29670     4.50514       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982125
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.42003    -2.11270    -2.30733       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993854
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7125    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75625    -1.46783    -2.28843       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987622
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60864    -2.31257    -2.29608       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982335
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72014    -2.28919    -2.43093       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984328
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45212    -2.29243    -2.15970       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983946
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62137    -2.30590    -2.31544       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982944
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70385    -2.31812    -2.38571       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986337
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19123    -0.05257    -2.21564     4.40687       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988207
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180173      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879615089
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.880030867      0.000000000      0.000000000    162.880030867
-
-:1S 001: 1S                 -19.801358445 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.172779661      2.286158472     21.048992328      0.000000000
-
-:1S 002: 1S                 -19.739657742 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.457372999    -35.209286858     -4.187053727      0.000000000
-
-:1S 003: 1S                 -19.734658363 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.687291591     -0.959271408     13.653635027      0.000000000
-
-:1S 004: 1S                 -19.721544263 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.150826415      0.000000000      0.000000000     -5.150826415
-
-:1S 005: 1S                 -19.719935313 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.610311561      0.000000000      0.000000000    -13.610311561
-
-:1S 006: 1S                 -19.705250325 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.350947986      0.000000000      0.000000000      1.350947986
-
-:1S 007: 1S                 -19.720624931 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.297665185      0.000000000      0.000000000      6.297665185
-
-:1S 008: 1S                 -19.714724299 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.553889853      0.000000000      0.000000000     -6.553889853
-
-:1S 009: 1S                 -19.718077814 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.349096070      0.000000000      0.000000000     -0.349096070
-
-:1S 010: 1S                 -19.718105053 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.472083748      0.000000000      0.000000000     -4.472083748
-
-:1S 011: 1S                 -19.711765805 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280556067     -3.254187751     -4.158669794      0.000000000
-
-:1S 012: 1S                 -19.710603425 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700895466 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755327        0.000000      122.811031      127.566358
-:RTO002:   2        4.608915        0.000000      122.765167      127.374082
-:RTO003:   3        4.608293        0.000000      122.763683      127.371976
-:RTO004:   4        4.606799        0.000000      122.759035      127.365834
-:RTO005:   5        4.605030        0.000000      122.758786      127.363816
-:RTO006:   6        4.605777        0.000000      122.752304      127.358081
-:RTO007:   7        4.610156        0.000000      122.755720      127.365877
-:RTO008:   8        4.610607        0.000000      122.758557      127.369164
-:RTO009:   9        4.604166        0.000000      122.757788      127.361954
-:RTO010:  10        4.607982        0.000000      122.757652      127.365634
-:RTO011:  11        4.610069        0.000000      122.758168      127.368237
-:RTO012:  12        4.601885        0.000000      122.756909      127.358795
-:RTO013:  13        4.590492        0.000000      122.756821      127.347314
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4284199
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159332
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687845
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705303
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808429
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818801
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936082
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873750
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820883
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840842
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837001
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826986
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860894
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879596
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334947
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217364
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693068
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704461
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808139
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813068
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928189
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872423
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819432
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834332
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835654
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825624
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853816
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869891
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069854
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006226
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001759
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000649
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0006920
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009499
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001564
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001688
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007797
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001573
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001583
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008465
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011606
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069854 for atom    1 spin 1)      0.0008482
-:BIG check (qbig,qrms,qtot)    0.233D-02   0.128D-02   0.848D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          34        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.061E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.617E-02 % 
- Step History
- 1  1.6037E-01  9.8235E-01  3.2835E-03  1.0000E+00
- 2  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 3  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 4  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 5  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 6  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 7  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 8  1.6320E-01  9.5463E-01  2.0776E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   26
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   8.767065E-01   0.000000E+00   9.676949E-03   7.977386E+00   8.863432E+00   0.000000E+00
-   2   5.977737E-03   0.000000E+00   4.433819E-03   1.792936E-02   1.706345E-02   0.000000E+00
-   3   2.134951E-03   0.000000E+00   2.903686E-01   3.539550E-03   5.837075E-03   0.000000E+00
-   4   2.858928E-05   0.000000E+00   2.878052E-01   1.143729E-03  -1.483397E-03   0.000000E+00
-   5   2.999000E-07   0.000000E+00   4.677036E-03   8.752395E-07  -1.458887E-06   0.000000E+00
-   6   7.964328E-08   0.000000E+00   9.643346E-03   2.306379E-07   5.679082E-07   0.000000E+00
-   7   3.675917E-09   1.035603E-08   7.514696E-03   6.097391E-08   7.716913E-08   0.000000E+00
-   8   3.675917E-09  -1.035603E-08   2.707285E-01   1.635714E-08   8.793034E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.485D+01  0.910D+01
-:INFO :   Ratio Explained   4.571E-07
-Expected diagonalization  1.1921E-07  2.5000E-04
-:INFO :  Singular value   8.929E+00 Weight   1.000E+00 Projections   1.373E-02 -2.435E-02
-:INFO :  Singular value   1.988E-02 Weight   9.998E-01 Projections   1.454E-02 -1.238E-02
-:INFO :  Singular value   5.695E-03 Weight   9.981E-01 Projections   5.348E-04 -3.983E-03
-:INFO :  Singular value   1.304E-03 Weight   9.646E-01 Projections   3.036E-03  1.618E-02
-:INFO :  Singular value   1.597E-06 Weight   4.081E-05 Projections   1.367E-02 -4.049E-06
-:INFO :  Singular value   5.784E-07 Weight   5.353E-06 Projections   1.463E-02 -1.794E-07
-:INFO :  Singular value   1.028E-07 Weight   1.689E-07 Projections   1.455E-02 -5.356E-08
-:INFO :  Singular value   5.884E-08 Weight   5.540E-08 Projections   1.201E-03  1.958E-08
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.42  6.454E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   177.62  8.030E+00
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.165D+00  0.200D+00  0.853D+02  0.165D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.008 PRED 0.002 NEXT 0.002 COND 1.12E+00
-:INFOA :   Angle     MSEC  to MSR1 Full     160.87
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.750E-04 |PRATT|= 4.861E-02 ANGLE= 142.0 DEGREES
-:DIRQ :  |MSR1|= 1.958E-04 |PRATT|= 4.861E-02 ANGLE= 141.5 DEGREES
-:DIR  :  |MSR1|= 2.626E-04 |PRATT|= 6.875E-02 ANGLE= 141.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.165  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334172
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217429
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693096
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704472
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808156
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813072
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928195
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872440
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819452
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834334
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835673
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825630
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853821
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869890
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707306
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.572          0.000          0.000        -25.572 partial forces
-:FOR002:   2.ATOM         50.674        -50.478          4.456          0.000 partial forces
-:FOR003:   3.ATOM         10.756         -0.007         10.756          0.000 partial forces
-:FOR004:   4.ATOM          6.467         -5.346         -3.639          0.000 partial forces
-:FOR005:   5.ATOM          4.003          0.000          0.000          4.003 partial forces
-:FOR006:   6.ATOM         34.487          0.000          0.000         34.487 partial forces
-:FOR007:   7.ATOM          2.677          0.000          0.000         -2.677 partial forces
-:FOR008:   8.ATOM          9.030          0.000          0.000         -9.030 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.709          0.000          0.000          0.709 partial forces
-:FOR011:  11.ATOM          1.821          0.000          0.000          1.821 partial forces
-:FOR012:  12.ATOM          3.337          1.854          2.774          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.786         22.146          0.000 partial forces
-:FCA002:   2.ATOM                       -50.478          4.456          0.000 partial forces
-:FCA003:   3.ATOM                        -0.007         10.756          0.000 partial forces
-:FCA004:   4.ATOM                        -5.346         -3.639          0.000 partial forces
-:FCA005:   5.ATOM                         2.002          3.467          0.000 partial forces
-:FCA006:   6.ATOM                        17.244         29.867          0.000 partial forces
-:FCA007:   7.ATOM                        -2.677          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.515         -7.820          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.355          0.614          0.000 partial forces
-:FCA011:  11.ATOM                         1.821          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.854          2.774          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.763930253    14.763930253     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.286505934   -24.687074622     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.008313884    10.752285132     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.173318226    -6.725219178     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.311289777     4.622579554     0.000000000 partial forces
-:FGL006:   6.ATOM                19.911156721    39.822313442     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.090975964    -1.545487982     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.213364693   -10.426729386     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.552019889     2.776009944     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.409604396     0.819208792     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.102675554     1.051337777     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.141277797     3.844880872     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE036: 36. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75330   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11648     0.19325
-                               V22  TOT/SRF=     1.25803    -1.00273
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11862    0.00000    0.00000       -1.11862    0.00000    0.00000
-              0.00000   -3.63468    0.00000        0.00000   -3.63468    0.00000
-              0.00000    0.00000    4.75330        0.00000    0.00000    4.75330
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52933
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22339   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92551    -1.05256
-                               V22  TOT/SRF=     0.36910    -0.09770
-                               V22M TOT/SRF=    -0.54367    -0.04462
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74259   -0.54367    0.00000       -0.45457    0.00000    0.00000
-             -0.54367   -1.48080    0.00000        0.00000   -1.76882    0.00000
-              0.00000    0.00000    2.22339        0.00000    0.00000    2.22339
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5298  0.0000
-                                     -0.5298  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59110
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31187   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00214    -1.00563
-                               V22  TOT/SRF=     0.54289    -0.00453
-                               V22M TOT/SRF=    -0.09182     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61305   -0.09182    0.00000       -0.60534    0.00000    0.00000
-             -0.09182   -1.69882    0.00000        0.00000   -1.70653    0.00000
-              0.00000    0.00000    2.31187        0.00000    0.00000    2.31187
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47632
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70011   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33837    -0.99698
-                               V22  TOT/SRF=     0.03101    -0.01045
-                               V22M TOT/SRF=    -0.18103    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18103    0.00000       -1.16639    0.00000    0.00000
-             -0.18103   -1.38106    0.00000        0.00000   -1.53372    0.00000
-              0.00000    0.00000    2.70011        0.00000    0.00000    2.70011
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8433  0.0000
-                                     -0.8433  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13604
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63533   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21729     0.50199
-                               V22  TOT/SRF=     1.93253    -0.86200
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63533    0.00000    0.00000        2.63533    0.00000    0.00000
-              0.00000   -1.22973    0.00000        0.00000   -1.22973    0.00000
-              0.00000    0.00000   -1.40560        0.00000    0.00000   -1.40560
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06673
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90625   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16104     0.53931
-                               V22  TOT/SRF=     1.23592    -0.95271
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90625    0.00000    0.00000        1.90625    0.00000    0.00000
-              0.00000   -0.56559    0.00000        0.00000   -0.56559    0.00000
-              0.00000    0.00000   -1.34066        0.00000    0.00000   -1.34066
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40659
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77914   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21815     0.48676
-                               V22  TOT/SRF=     2.07583    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77914    0.00000    0.00000        2.77914    0.00000    0.00000
-              0.00000   -1.37253    0.00000        0.00000   -1.37253    0.00000
-              0.00000    0.00000   -1.40660        0.00000    0.00000   -1.40660
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01226
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91601   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30524     0.50416
-                               V22  TOT/SRF=     2.16243    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91601    0.00000    0.00000        2.91601    0.00000    0.00000
-              0.00000   -1.40885    0.00000        0.00000   -1.40885    0.00000
-              0.00000    0.00000   -1.50716        0.00000    0.00000   -1.50716
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03371
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66417   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09810     0.50142
-                               V22  TOT/SRF=     2.03018    -0.86345
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66417    0.00000    0.00000        2.66417    0.00000    0.00000
-              0.00000   -1.39620    0.00000        0.00000   -1.39620    0.00000
-              0.00000    0.00000   -1.26797        0.00000    0.00000   -1.26797
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04813
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81661   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22266     0.49599
-                               V22  TOT/SRF=     2.11071    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81661    0.00000    0.00000        2.81661    0.00000    0.00000
-              0.00000   -1.40480    0.00000        0.00000   -1.40480    0.00000
-              0.00000    0.00000   -1.41181        0.00000    0.00000   -1.41181
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90260   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29110     0.48537
-                               V22  TOT/SRF=     2.15718    -0.85547
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90260    0.00000    0.00000        2.90260    0.00000    0.00000
-              0.00000   -1.41177    0.00000        0.00000   -1.41177    0.00000
-              0.00000    0.00000   -1.49083        0.00000    0.00000   -1.49083
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02724
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61307   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26299    -1.00626
-                               V22  TOT/SRF=     0.02295     0.01016
-                               V22M TOT/SRF=    -0.04268     0.00487
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28359   -0.04268    0.00000       -1.25808    0.00000    0.00000
-             -0.04268   -1.32948    0.00000        0.00000   -1.35499    0.00000
-              0.00000    0.00000    2.61307        0.00000    0.00000    2.61307
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03709
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38568   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06606    -1.02352
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19284    0.00000    0.00000       -1.19284    0.00000    0.00000
-              0.00000   -1.19284    0.00000        0.00000   -1.19284    0.00000
-              0.00000    0.00000    2.38568        0.00000    0.00000    2.38568
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.439991143      0.000000000      0.000000000   -188.439991143
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.295183957    -52.754576366    -16.568404912      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.230381782     35.188691179     14.943831647      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.833863488     -4.383910798    -17.286642619      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.147841022      0.000000000      0.000000000      9.147841022
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.096176807      0.000000000      0.000000000     48.096176807
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.032112140      0.000000000      0.000000000     -4.032112140
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.333567334      0.000000000      0.000000000    -15.333567334
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.359616437      0.000000000      0.000000000     11.359616437
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.064203502      0.000000000      0.000000000      1.064203502
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.292960316      0.000000000      0.000000000      6.292960316
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.613883470      5.108388300      6.935658397      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707739E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707739E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904362E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904362E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906957E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906957E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866837E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866837E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893972E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893972E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146275E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146275E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893032E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893032E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884309E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884309E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912363E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912363E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889903E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889903E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887362E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887362E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955210E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955210E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977305E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977305E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20925979   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69368   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83343  -2.69368  -1.13975 v5,v5c,v5x  -0.00896   0.12968  -0.13864
-:VZERY:v0,v0c,v0x  -0.17553   0.00000  -0.17553 v5,v5c,v5x  -0.17553   0.00000  -0.17553
-:VZERX:v0,v0c,v0x  -0.27544  -0.08304  -0.19240 v5,v5c,v5x  -0.12044   0.04148  -0.16192
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642714   -1.6011378   -1.6011378   -1.5965109   -1.5965109
-:EIG00006:      -1.5955119   -1.5630319   -1.4624764   -1.4616492   -1.4616492
-:EIG00011:      -1.4551514   -1.4551514   -1.4313797   -1.3947713   -1.3947713
-:EIG00016:      -1.3932414   -1.3868081   -1.3868081   -1.3284045   -1.2344038
-:EIG00021:      -1.2327835   -1.2327835   -1.2292236   -1.2292236   -1.1866049
-:EIG00026:      -1.1573254   -1.1571035   -1.1571035   -1.1370879   -1.1370879
-:EIG00031:      -1.0990446   -1.0580127   -1.0569456   -1.0569456   -1.0364503
-:EIG00036:      -1.0364503   -0.9591545   -0.8804855   -0.8804855   -0.8804172
-:EIG00041:      -0.8739355   -0.8739355   -0.8673637   -0.8658321   -0.8631900
-:EIG00046:      -0.8631900   -0.8283123   -0.8283123   -0.7741820   -0.7624632
- 
-:EIG00051:      -0.7586945   -0.7568510   -0.7568510   -0.7294252   -0.7294252
-:EIG00056:      -0.7132208   -0.6844054   -0.6844054   -0.6806260   -0.6806260
-:EIG00061:      -0.6804133   -0.6698340   -0.6688439   -0.6688439   -0.6653744
-:EIG00066:      -0.6653744   -0.6652934   -0.6650290   -0.6626058   -0.6626058
-:EIG00071:      -0.6467328   -0.5840111   -0.5840111   -0.5426982   -0.5360896
-:EIG00076:      -0.5360896   -0.5323440   -0.5256683   -0.5245091   -0.5245091
-:EIG00081:      -0.5217582   -0.5217582   -0.5117254   -0.4979051   -0.4566836
-:EIG00086:      -0.4566836   -0.4563138   -0.4548850   -0.4548850   -0.4335422
-:EIG00091:      -0.4335422   -0.3957214   -0.3075683   -0.3075683   -0.3072544
-:EIG00096:      -0.3058097   -0.3058097   -0.2210470   -0.1932977   -0.1932977
- 
-:EIG00101:      -0.1000850   -0.0985822   -0.0985822   -0.0907746   -0.0907746
-:EIG00106:      -0.0374294    0.0420643    0.0420643    0.0468418    0.0489731
-:EIG00111:       0.0525085    0.0525085    0.1019574    0.1090032    0.1092700
-:EIG00116:       0.1410949    0.1411310    0.1411310    0.1441382    0.1441382
-:EIG00121:       0.1535194    0.1722745    0.1792911    0.1792911    0.1855675
-:EIG00126:       0.1855675    0.1886010    0.1976390    0.1984071    0.1984071
-:EIG00131:       0.2001728    0.2001728    0.2011944    0.2038347    0.2064066
-:EIG00136:       0.2064066    0.2067496    0.2067496    0.2086739    0.2133641
-:EIG00141:       0.2818788    0.2825007    0.2844895    0.2844895    0.2851167
-:EIG00146:       0.2851167    0.3068706    0.3077989    0.3077989    0.3099210
- 
-:EIG00151:       0.3099210    0.3130320    0.3251640    0.3307927    0.3313948
-:EIG00156:       0.3313948    0.3332522    0.3332522    0.3383232    0.3393311
-:EIG00161:       0.3393311    0.3402046    0.3431169    0.3466056    0.3466056
-:EIG00166:       0.3669657    0.3869614    0.3893380    0.3893380    0.3894080
-:EIG00171:       0.3897412    0.3897412    0.3927254    0.3995318    0.3995318
-:EIG00176:       0.4007207    0.4007207    0.4010007    0.4023179    0.4059425
-:EIG00181:       0.4059425    0.4064951    0.4100352    0.4100352    0.4247989
-:EIG00186:       0.4263370    0.4263370    0.4281453    0.4281453    0.4285692
-:EIG00191:       0.4338590    0.4338590    0.4344353    0.4344353    0.4347512
-:EIG00196:       0.4389518    0.4419784    0.4501395    0.4501395    0.4618730
- 
-:EIG00201:       0.4618730    0.4654835    0.4654835    0.4656193    0.4730606
-:EIG00206:       0.4730606    0.4738900    0.4738900    0.4739773    0.4744615
-:EIG00211:       0.4810118    0.4825168    0.4825168    0.4850210    0.4850210
-:EIG00216:       0.4875537    0.4876070    0.4876070    0.4880348    0.4880348
-:EIG00221:       0.4882250    0.4885044    0.4958284    0.4973184    0.4973184
-:EIG00226:       0.4988041    0.4988041    0.4990438    0.5005885    0.5005885
-:EIG00231:       0.5017895    0.5023200    0.5023200    0.5062099    0.5571586
-:EIG00236:       0.5692006    0.5713065    0.5713065    0.5713325    0.5720587
-:EIG00241:       0.5720587    0.5939397    0.5969269    0.5972647    0.5972647
-:EIG00246:       0.5987536    0.5987536    0.5996873    0.6014194    0.6014194
- 
-:EIG00251:       0.6051847    0.6051847    0.6056515    0.6067235    0.6070663
-:EIG00256:       0.6184931    0.6184931    0.6191501    0.6193299    0.6193336
-:EIG00261:       0.6193336    0.6241637    0.6264953    0.6264953    0.6307652
-:EIG00266:       0.6312075    0.6312075    0.6325378    0.6358297    0.6358297
-:EIG00271:       0.6462186    0.6473704    0.6473704    0.6507872    0.6507872
-:EIG00276:       0.6510602    0.6522301    0.6522301    0.6664087    0.6746863
-:EIG00281:       0.6746863    0.6750808    0.6750808    0.6755125    0.6757768
-:EIG00286:       0.6818825    0.6870597    0.6870597    0.6882105    0.6882105
-:EIG00291:       0.6890401    0.6895801    0.6895801    0.6921097    0.6935050
-:EIG00296:       0.6935050    0.6956869    0.7000779    0.7002165    0.7007737
- 
-:EIG00301:       0.7012331    0.7012331    0.7022394    0.7022394    0.7060387
-:EIG00306:       0.7122832    0.7132508    0.7132508    0.7144062    0.7144062
-:EIG00311:       0.7144229    0.7173515    0.7173515    0.7176337    0.7181422
-:EIG00316:       0.7181422    0.7185367    0.7185367    0.7246467    0.7669646
-:EIG00321:       0.7676614    0.7676614    0.7684723    0.7690179    0.7690179
-:EIG00326:       0.7747789    0.7750724    0.7768484    0.7768484    0.7781356
-:EIG00331:       0.7781356    0.7785041    0.7845972    0.7869179    0.7876576
-:EIG00336:       0.7876576    0.7876744    0.7876744    0.7885656    0.7885656
-:EIG00341:       0.7888680    0.7893285    0.7894294    0.7894294    0.7997770
-:EIG00346:       0.8076134    0.8081742    0.8081742    0.8086351    0.8086351
- 
-:EIG00351:       0.8096243    0.8097379    0.8097379    0.8101178    0.8113534
-:EIG00356:       0.8113534    0.8145865    0.8145865    0.8365509    0.8549699
-:EIG00361:       0.8588239    0.8588239    0.8625771    0.8625771    0.8631841
-:EIG00366:       0.8633604    0.8633877    0.8633877    0.8650395    0.8650395
-:EIG00371:       0.8691077    0.8691077    0.8694002    0.8719310    0.8758306
-:EIG00376:       0.8758306    0.8768066    0.8768066    0.8778379    0.8778794
-:EIG00381:       0.8782734    0.8800643    0.8805254    0.8805254    0.8821846
-:EIG00386:       0.8825404    0.8825404    0.9019659    0.9019659    0.9027162
-:EIG00391:       0.9027162    0.9030126    0.9030126    0.9035081    0.9038260
-:EIG00396:       0.9046388    0.9051956    0.9051956    0.9070462    0.9076487
- 
-:EIG00401:       0.9086678    0.9086678    0.9109201    0.9109201    0.9114239
-:EIG00406:       0.9208814    0.9208814    0.9222868    0.9275913    0.9275913
-:EIG00411:       0.9282640    0.9290777    0.9290777    0.9512531    0.9574833
-:EIG00416:       0.9574833    0.9582727    0.9583314    0.9587090    0.9587090
-:EIG00421:       0.9603901    0.9603901    0.9630553    0.9698861    0.9698861
-:EIG00426:       0.9800646    0.9803536    0.9803536    0.9807841    0.9831817
-:EIG00431:       0.9831817    0.9936050    0.9953223    0.9963064    0.9963064
-:EIG00436:       0.9963284    0.9974529    0.9974529    0.9978420    0.9994587
-:EIG00441:       0.9994587    1.0017019    1.0017019    1.0038999    1.0113886
-:EIG00446:       1.0113886    1.0115498    1.0134012    1.0134012    1.0162929
- 
-:EIG00451:       1.0220589    1.0220589    1.0240176    1.0268569    1.0325784
-:EIG00456:       1.0325784    1.0331309    1.0331309    1.0351111    1.0351111
-:EIG00461:       1.0354353    1.0368086    1.0371865    1.0410738    1.0410738
-:EIG00466:       1.0464996    1.0464996    1.0496516    1.0579289    1.0609862
-:EIG00471:       1.0611666    1.0611666    1.0623299    1.0623299    1.0643058
-:EIG00476:       1.0643538    1.0643538    1.0712908    1.0712908    1.0803735
-:EIG00481:       1.0975426    1.1297643    1.1298161    1.1298161    1.1339634
-:EIG00486:       1.1339634    1.1492947    1.1526598    1.1526598    1.1557791
-:EIG00491:       1.1562800    1.1562800    1.1573116    1.1584620    1.1584620
-:EIG00496:       1.1594220    1.1594220    1.1663060    1.1754980    1.1820991
- 
-:EIG00501:       1.1840594    1.1840594    1.1845937    1.1848913    1.1848913
-:EIG00506:       1.1886528    1.1937225    1.1996805    1.1996805    1.2015308
-:EIG00511:       1.2039488    1.2039488    1.2081367    1.2081367    1.2093109
-:EIG00516:       1.2093109    1.2093825    1.2119296    1.2123356    1.2132006
-:EIG00521:       1.2132006    1.2146728    1.2146920    1.2146920    1.2150957
-:EIG00526:       1.2150957    1.2165326    1.2165326    1.2183953    1.2231729
-:EIG00531:       1.2231729    1.2237120    1.2239344    1.2272884    1.2273252
-:EIG00536:       1.2273252    1.2285965    1.2285965    1.2310439    1.2378515
-:EIG00541:       1.2378515    1.2391588    1.2401993    1.2404223    1.2404223
-:EIG00546:       1.2404316    1.2410696    1.2410696    1.2412260    1.2412260
- 
-:EIG00551:       1.2416464    1.2432210    1.2433773    1.2433773    1.2508554
-:EIG00556:       1.2508554    1.2545036    1.2588440    1.2714023    1.2714023
-:EIG00561:       1.2729838    1.2739387    1.2739387    1.2774887    1.2779596
-:EIG00566:       1.2779596    1.2799042    1.2807089    1.2807089    1.2820295
-:EIG00571:       1.2949291    1.2956358    1.2975117    1.2975117    1.2998717
-:EIG00576:       1.2998717    1.3016523    1.3016523    1.3035909    1.3155023
-:EIG00581:       1.3159714    1.3159714    1.3170484    1.3197129    1.3197129
-:EIG00586:       1.3226244    1.3226244    1.3242120    1.3242120    1.3248982
-:EIG00591:       1.3263186    1.3270637    1.3270637    1.3311385    1.3341684
-:EIG00596:       1.3361418    1.3361418    1.3476892    1.3481866    1.3481945
- 
-:EIG00601:       1.3481945    1.3488527    1.3488527    1.3496344    1.3496344
-:EIG00606:       1.3501318    1.3501318    1.3508482    1.3508482    1.3512423
-:EIG00611:       1.3584367    1.3584367    1.3588734    1.3607269    1.3622366
-:EIG00616:       1.3622366    1.3631874    1.3645903    1.3707288    1.3707288
-:EIG00621:       1.3710703    1.3720082    1.3720082    1.3731521    1.3731521
-:EIG00626:       1.3740193    1.3759003    1.3759003    1.3764603    1.3767175
-:EIG00631:       1.3783446    1.3783446    1.3792551    1.3818843    1.3819338
-:EIG00636:       1.3819338    1.3839778    1.3839778    1.3846445    1.3846789
-:EIG00641:       1.3846789    1.3848500    1.3848500    1.3850337    1.3903724
-:EIG00646:       1.3963789    1.3963789    1.3969604    1.4167073    1.4171428
- 
-:EIG00651:       1.4171428    1.4173805    1.4200987    1.4264760    1.4264760
-:EIG00656:       1.4274031    1.4274031    1.4320742    1.4320742    1.4327170
-:EIG00661:       1.4346161    1.4346161    1.4351712    1.4351712    1.4357380
-:EIG00666:       1.4369720    1.4373994    1.4422074    1.4445028    1.4445028
-:EIG00671:       1.4472602    1.4509350    1.4509350    1.4514827    1.4514827
-:EIG00676:       1.4530391    1.4530391    1.4530981    1.4618741    1.4618741
-:EIG00681:       1.4628977    1.4650938    1.4696864    1.4696864    1.4719395
-:EIG00686:       1.4735154    1.4735154    1.4739480    1.4739480    1.4741906
-:EIG00691:       1.4754286    1.4800872    1.4800872    1.4806133    1.4900797
-:EIG00696:       1.4905176    1.4905176    1.4924977    1.4924977    1.4963037
- 
-:EIG00701:       1.4963037    1.4964314    1.4984192    1.5022089    1.5022089
-:EIG00706:       1.5041629    1.5041629    1.5044740    1.5049294    1.5056403
-:EIG00711:       1.5056403    1.5066403    1.5066403    1.5067676    1.5071455
-:EIG00716:       1.5071455    1.5073042    1.5245147    1.5245147    1.5256840
-:EIG00721:       1.5261834    1.5261834    1.5262254    1.5277140    1.5277140
-:EIG00726:       1.5300398    1.5416299    1.5416299    1.5426355    1.5473055
-:EIG00731:       1.5550480    1.5550480    1.5552732    1.5566632    1.5566632
-:EIG00736:       1.5580404    1.5592178    1.5692755    1.5692755    1.5725576
-:EIG00741:       1.5725576    1.5748463    1.5748463    1.5761952    1.5769332
-:EIG00746:       1.5769332    1.5771182    1.5775936    1.5775936    1.5776439
- 
-:EIG00751:       1.5819577    1.5828808    1.5844825    1.5844825    1.5845577
-:EIG00756:       1.5860607    1.5860607    1.5886593    1.5964879    1.6006212
-:EIG00761:       1.6006212    1.6038034    1.6038034    1.6039783    1.6051408
-:EIG00766:       1.6051408    1.6051752    1.6066290    1.6090898    1.6090898
-:EIG00771:       1.6098339    1.6098339    1.6106571    1.6166660    1.6182868
-:EIG00776:       1.6182868    1.6292366    1.6348857    1.6348857    1.6393259
-:EIG00781:       1.6393259    1.6399780    1.6400280    1.6422886    1.6422886
-:EIG00786:       1.6481921    1.6481921    1.6482916    1.6490889    1.6505342
-:EIG00791:       1.6505342    1.6512361    1.6515558    1.6515558    1.6527620
-:EIG00796:       1.6532665    1.6532665    1.6538784    1.6538784    1.6552079
- 
-:EIG00801:       1.6590401    1.6599868    1.6599868    1.6614300    1.6614300
-:EIG00806:       1.6623108    1.6626212    1.6626212    1.6630347    1.6640187
-:EIG00811:       1.6640187    1.6647514    1.6647790    1.6647790    1.6679470
-:EIG00816:       1.6718863    1.6767535    1.6767535    1.6790389    1.6924096
-:EIG00821:       1.6965352    1.6976956    1.6976956    1.6978450    1.6978450
-:EIG00826:       1.6991267    1.6991267    1.7017422    1.7017422    1.7033021
-:EIG00831:       1.7047209    1.7240946    1.7255223    1.7255223    1.7258962
-:EIG00836:       1.7258962    1.7297655    1.7388014    1.7555063    1.7555305
-:EIG00841:       1.7555305    1.7562181    1.7562181    1.7578858    1.7578858
-:EIG00846:       1.7581545    1.7595441    1.7595441    1.7605743    1.7605743
- 
-:EIG00851:       1.7609326    1.7636296    1.7686289    1.7686289    1.7706901
-:EIG00856:       1.7716251    1.7716251    1.7745347    1.7759506    1.7759506
-:EIG00861:       1.7808866    1.7862156    1.7866519    1.7869726    1.7869726
-:EIG00866:       1.7869884    1.7869884    1.7880371    1.7887661    1.7887661
-:EIG00871:       1.7889598    1.7889598    1.7889944    1.7903436    1.7903436
-:EIG00876:       1.7942645    1.7942645    1.7952556    1.7952556    1.7965908
-:EIG00881:       1.7973742    1.8008797    1.8015057    1.8015057    1.8074849
-:EIG00886:       1.8119995    1.8289002    1.8289185    1.8289185    1.8296478
-:EIG00891:       1.8296478    1.8331543    1.8372145    1.8372145    1.8378665
-:EIG00896:       1.8392753    1.8392753    1.8448237    1.8448237    1.8454898
- 
-:EIG00901:       1.8490826    1.8527434    1.8527434    1.8584245    1.8623783
-:EIG00906:       1.8623783    1.8681920    1.8681920    1.8709632    1.8716225
-:EIG00911:       1.8716526    1.8716526    1.8727623    1.8727623    1.8814826
-:EIG00916:       1.8866678    1.8866678    1.8893675    1.8895145    1.8895145
-:EIG00921:       1.8934449    1.8960366    1.8960366    1.9015971    1.9015971
-:EIG00926:       1.9029966    1.9036364    1.9036364    1.9037949    1.9040451
-:EIG00931:       1.9040451    1.9052358    1.9065557    1.9106811    1.9111032
-:EIG00936:       1.9111032    1.9215646    1.9215646    1.9241345    1.9249859
-:EIG00941:       1.9251017    1.9251017    1.9256175    1.9256175    1.9280166
-:EIG00946:       1.9280166    1.9286117    1.9312596    1.9395413    1.9395413
- 
-:EIG00951:       1.9395855    1.9409477    1.9409477    1.9445573    1.9445573
-:EIG00956:       1.9459638    1.9472201    1.9472201    1.9474142    1.9488718
-:EIG00961:       1.9527434    1.9527434    1.9535722    1.9536783    1.9536783
-:EIG00966:       1.9561063    1.9561063    1.9561072    1.9573384    1.9576380
-:EIG00971:       1.9577426    1.9577426    1.9606226    1.9623349    1.9635668
-:EIG00976:       1.9635668    1.9653819    1.9657795    1.9657795    1.9677793
-:EIG00981:       1.9681486    1.9681486    1.9695340    1.9700838    1.9700838
-:EIG00986:       1.9705636    1.9710923    1.9710923    1.9741387    1.9741387
-:EIG00991:       1.9745867    1.9745867    1.9764806    1.9764806    1.9766669
-:EIG00996:       1.9813412    1.9817700    1.9888507    1.9888507    1.9920591
- 
-:EIG01001:       1.9962060    1.9962060    1.9978664    1.9978664    2.0090466
-:EIG01006:       2.0090466    2.0091299    2.0094426    2.0181623    2.0216488
-:EIG01011:       2.0216488    2.0220617    2.0223595    2.0230957    2.0230957
-:EIG01016:       2.0235188    2.0246162    2.0246162    2.0263049    2.0263049
-:EIG01021:       2.0349844    2.0452121    2.0452121    2.0466419    2.0476063
-:EIG01026:       2.0477184    2.0477184    2.0481192    2.0486407    2.0487017
-:EIG01031:       2.0487017    2.0507389    2.0507389    2.0515318    2.0530178
-:EIG01036:       2.0530178    2.0545331    2.0545331    2.0587935    2.0587935
-:EIG01041:       2.0588365    2.0611906    2.0612859    2.0612859    2.0623936
-:EIG01046:       2.0623936    2.0644040    2.0649406    2.0649406    2.0649721
- 
-:EIG01051:       2.0715232    2.0724171    2.0724171    2.0739248    2.0742204
-:EIG01056:       2.0742204    2.0920822    2.0934743    2.0934743    2.0969057
-:EIG01061:       2.0993573    2.0993573    2.1066195    2.1085652    2.1085652
-:EIG01066:       2.1093414    2.1102027    2.1102027    2.1103438    2.1111248
-:EIG01071:       2.1117103    2.1117103    2.1158219    2.1158219    2.1165556
-:EIG01076:       2.1170677    2.1170677    2.1174436    2.1174436    2.1180918
-:EIG01081:       2.1213506    2.1218413    2.1218413    2.1228688    2.1228688
-:EIG01086:       2.1231283    2.1276734    2.1400384    2.1400384    2.1503929
-:EIG01091:       2.1503929    2.1509783    2.1518113    2.1518113    2.1535736
-:EIG01096:       2.1538392    2.1539150    2.1568186    2.1568186    2.1589221
- 
-:EIG01101:       2.1589221    2.1597069    2.1620256    2.1620256    2.1626820
-:EIG01106:       2.1626820    2.1628986    2.1632078    2.1632078    2.1634650
-:EIG01111:       2.1636992    2.1650470    2.1650470    2.1654789    2.1654789
-:EIG01116:       2.1697481    2.1701881    2.1703621    2.1703621    2.1705131
-:EIG01121:       2.1722783    2.1722783    2.1757064    2.1763211    2.1763211
-:EIG01126:       2.1820550    2.1840337    2.1840337    2.1845156    2.1856221
-:EIG01131:       2.1857744    2.1863257    2.1863257    2.1864080    2.1864080
-:EIG01136:       2.1871326    2.1871326    2.1877426    2.1877426    2.1902890
-:EIG01141:       2.1909271    2.1929972    2.1929972    2.1980920    2.1999573
-:EIG01146:       2.2003352    2.2003352    2.2018620    2.2018620    2.2023271
- 
-:EIG01151:       2.2067895    2.2078700    2.2078700    2.2085499    2.2088495
-:EIG01156:       2.2088495    2.2088686    2.2088686    2.2099342    2.2099342
-:EIG01161:       2.2100759    2.2111299    2.2117548    2.2117548    2.2120236
-:EIG01166:       2.2126542    2.2137059    2.2137059    2.2149643    2.2166916
-:EIG01171:       2.2167281    2.2167281    2.2182915    2.2182915    2.2199513
-:EIG01176:       2.2202875    2.2202875    2.2206735    2.2206735    2.2211000
-:EIG01181:       2.2215964    2.2215964    2.2223438    2.2223438    2.2231865
-:EIG01186:       2.2247249    2.2252816    2.2252816    2.2286739    2.2307320
-:EIG01191:       2.2431824    2.2432953    2.2432953    2.2433686    2.2433686
-:EIG01196:       2.2446881    2.2447909    2.2447909    2.2488143    2.2488143
- 
-:EIG01201:       2.2494023    2.2526214    2.2526214    2.2542924    2.2557151
-:EIG01206:       2.2557151    2.2565834    2.2576804    2.2602349    2.2602349
-:EIG01211:       2.2717375    2.2717375    2.2722462    2.2738726    2.2738726
-:EIG01216:       2.2748298    2.2927567    2.3050143    2.3050143    2.3063528
-:EIG01221:       2.3103026    2.3103026    2.3368967    2.3410478    2.3410478
-:EIG01226:       2.3436558    2.3436558    2.3443662    2.3464172    2.3483682
-:EIG01231:       2.3489570    2.3489570    2.3508723    2.3510412    2.3510412
-:EIG01236:       2.3547833    2.3560247    2.3560247    2.3566603    2.3566603
-:EIG01241:       2.3607712    2.3788402    2.3788402    2.3792320    2.3810167
-:EIG01246:       2.3810167    2.3866057    2.3947477    2.3947477    2.3947614
- 
-:EIG01251:       2.3954949    2.3954949    2.3969147    2.3969147    2.3977577
-:EIG01256:       2.3984217    2.3984238    2.3992073    2.3992073    2.3995737
-:EIG01261:       2.3996320    2.3996320    2.4020485    2.4020485    2.4045768
-:EIG01266:       2.4045768    2.4097971    2.4097971    2.4100257    2.4127653
-:EIG01271:       2.4129178    2.4129178    2.4132923    2.4135158    2.4135158
-:EIG01276:       2.4143667    2.4160797    2.4160797    2.4163539    2.4177251
-:EIG01281:       2.4178644    2.4178644    2.4186368    2.4186368    2.4198277
-:EIG01286:       2.4198277    2.4203403    2.4207706    2.4207706    2.4215511
-:EIG01291:       2.4215511    2.4231232    2.4244161    2.4277467    2.4277467
-:EIG01296:       2.4315798    2.4360128    2.4398982    2.4403246    2.4403246
- 
-:EIG01301:       2.4408330    2.4422585    2.4422585    2.4424338    2.4424338
-:EIG01306:       2.4430317    2.4430317    2.4446597    2.4510115    2.4510115
-:EIG01311:       2.4520570    2.4521017    2.4521017    2.4541587    2.4557733
-:EIG01316:       2.4557733    2.4605683    2.4619933    2.4620279    2.4620279
-:EIG01321:       2.4672075    2.4679283    2.4679283    2.4689784    2.4689784
-:EIG01326:       2.4696705    2.4713073    2.4713073    2.4725130    2.4729702
-:EIG01331:       2.4729702    2.4752255    2.4752255    2.4780273    2.4804806
-:EIG01336:       2.4830605    2.4830605    2.4838863    2.4889254    2.4906438
-:EIG01341:       2.4906438    2.4911991    2.4911991    2.4971318
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454885   -0.398940  2.00000000
-:BAN00090:  90   -0.437555   -0.396882  2.00000000
-:BAN00091:  91   -0.433542   -0.390944  2.00000000
-:BAN00092:  92   -0.395721   -0.369698  2.00000000
-:BAN00093:  93   -0.383147   -0.307568  2.00000000
-:BAN00094:  94   -0.382627   -0.307568  2.00000000
-:BAN00095:  95   -0.375956   -0.307254  2.00000000
-:BAN00096:  96   -0.340189   -0.299900  2.00000000
-:BAN00097:  97   -0.305810   -0.268416  2.00000000
-:BAN00098:  98   -0.221726   -0.204576  1.89939304
-:BAN00099:  99   -0.205054   -0.193298  0.10060696
-:BAN00100: 100   -0.197473   -0.193298  0.00000000
-:BAN00101: 101   -0.156398   -0.100085  0.00000000
-:BAN00102: 102   -0.099437   -0.071648  0.00000000
-:BAN00103: 103   -0.098582   -0.058625  0.00000000
-:BAN00104: 104   -0.090775   -0.043055  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050123858
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816122
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6547 1.1371 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6547 -1.1786    1.1371 -0.6464    0.0207 -0.8169    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18464    -5.25089     5.06626       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969026
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2803    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8345
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52690    -0.52651    -2.53489     4.06178       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970778
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2906 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44017    -0.12036    -2.64102     4.08119       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981091
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20845    -0.19386    -2.29668     4.50512       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982131
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41991    -2.11265    -2.30725       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993861
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7125    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75607    -1.46777    -2.28831       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987623
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60858    -2.31255    -2.29604       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982336
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72010    -2.28914    -2.43092       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984336
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45200    -2.29236    -2.15965       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983947
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62127    -2.30586    -2.31540       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982948
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70379    -2.31811    -2.38569       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986341
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19116    -0.05256    -2.21555     4.40670       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988216
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.179943      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879467969
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.831870597      0.000000000      0.000000000    162.831870597
-
-:1S 001: 1S                 -19.801334818 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.159496252      2.289122004     21.035308462      0.000000000
-
-:1S 002: 1S                 -19.739650212 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.447066815    -35.198787302     -4.188068557      0.000000000
-
-:1S 003: 1S                 -19.734657908 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.683815596     -0.959081125     13.650163832      0.000000000
-
-:1S 004: 1S                 -19.721545594 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.147933450      0.000000000      0.000000000     -5.147933450
-
-:1S 005: 1S                 -19.719939051 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.606929063      0.000000000      0.000000000    -13.606929063
-
-:1S 006: 1S                 -19.705250777 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.353922396      0.000000000      0.000000000      1.353922396
-
-:1S 007: 1S                 -19.720624615 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.300337822      0.000000000      0.000000000      6.300337822
-
-:1S 008: 1S                 -19.714725535 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.551480816      0.000000000      0.000000000     -6.551480816
-
-:1S 009: 1S                 -19.718081307 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.351122396      0.000000000      0.000000000     -0.351122396
-
-:1S 010: 1S                 -19.718106436 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.471621900      0.000000000      0.000000000     -4.471621900
-
-:1S 011: 1S                 -19.711771064 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.280949549     -3.254179309     -4.159176019      0.000000000
-
-:1S 012: 1S                 -19.710607768 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700903089 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755234        0.000000      122.811029      127.566262
-:RTO002:   2        4.608905        0.000000      122.765171      127.374075
-:RTO003:   3        4.608289        0.000000      122.763688      127.371977
-:RTO004:   4        4.606798        0.000000      122.759040      127.365838
-:RTO005:   5        4.605031        0.000000      122.758793      127.363823
-:RTO006:   6        4.605782        0.000000      122.752309      127.358091
-:RTO007:   7        4.610155        0.000000      122.755726      127.365881
-:RTO008:   8        4.610607        0.000000      122.758562      127.369169
-:RTO009:   9        4.604169        0.000000      122.757795      127.361964
-:RTO010:  10        4.607982        0.000000      122.757658      127.365639
-:RTO011:  11        4.610070        0.000000      122.758175      127.368245
-:RTO012:  12        4.601887        0.000000      122.756916      127.358803
-:RTO013:  13        4.590497        0.000000      122.756828      127.347325
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4284654
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8158817
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687800
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705321
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808442
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818850
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936151
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873760
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820899
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840899
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837020
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827009
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860954
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879688
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334172
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217429
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693096
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704472
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808156
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813072
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928195
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872440
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819452
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834334
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835673
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825630
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853821
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869890
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0070547
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006303
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001740
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000611
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0006973
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009572
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001553
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001681
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007863
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001571
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001601
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008532
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011719
-
-:DIS  :  CHARGE DISTANCE       ( 0.0070547 for atom    1 spin 1)      0.0008549
-:BIG check (qbig,qrms,qtot)    0.235D-02   0.129D-02   0.855D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          35        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.072E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.652E-02 % 
- Step History
- 1  1.6102E-01  1.0266E+00  6.6489E-03  1.0000E+00
- 2  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 3  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 4  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 5  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 6  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 7  1.6320E-01  1.0084E+00  2.0776E-03  1.0000E+00
- 8  1.6452E-01  1.0084E+00  1.7583E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   27
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.194788E+00   0.000000E+00   5.884562E-03   7.968487E+00   9.168454E+00   0.000000E+00
-   2   1.801540E-02   0.000000E+00   2.873653E-01   2.280104E-02   4.180436E-02   0.000000E+00
-   3   2.746647E-03   0.000000E+00   2.849456E-01   5.776651E-03   7.294107E-03   0.000000E+00
-   4   1.028698E-04   0.000000E+00   6.124307E-03   2.472294E-03  -2.423657E-03   0.000000E+00
-   5   3.545374E-05   0.000000E+00   1.105617E-02   4.624492E-04   5.603030E-04   0.000000E+00
-   6   4.151734E-08   4.806994E-08   8.942340E-03   1.640446E-08  -1.132737E-06   0.000000E+00
-   7   4.151734E-08  -4.806994E-08   2.896228E-01   8.727585E-08   9.110483E-08   4.256288E-08
-   8   2.432052E-08   0.000000E+00   3.217470E-01   4.680339E-07   9.110483E-08  -4.256288E-08
- 
-:INFO : <Y>/<S>   0.399D+01  0.667D+01
-:INFO :   Ratio Explained   7.351E-07
-Expected diagonalization  1.3979E-07  2.5000E-04
-:INFO :  Singular value   9.240E+00 Weight   1.000E+00 Projections   1.785E-02 -2.460E-02
-:INFO :  Singular value   4.329E-02 Weight   1.000E+00 Projections  -2.788E-05 -1.024E-03
-:INFO :  Singular value   7.317E-03 Weight   9.988E-01 Projections   9.595E-04 -6.509E-03
-:INFO :  Singular value   2.552E-03 Weight   9.905E-01 Projections   1.696E-02  2.347E-02
-:INFO :  Singular value   5.100E-04 Weight   8.063E-01 Projections   1.785E-02  6.503E-03
-:INFO :  Singular value   1.360E-06 Weight   2.960E-05 Projections   1.776E-02  2.920E-06
-:INFO :  Singular value   1.033E-07 Weight   1.707E-07 Projections   4.313E-04 -5.156E-08
-:INFO :  Singular value   8.124E-08 Weight   1.056E-07 Projections  -5.104E-04  3.462E-08
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.56  1.449E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.77  2.504E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.164D+00  0.200D+00  0.107D+03  0.164D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.010 PRED 0.002 NEXT 0.001 COND 1.16E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       1.09
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.125E-04 |PRATT|= 4.908E-02 ANGLE=  31.8 DEGREES
-:DIRQ :  |MSR1|= 2.310E-04 |PRATT|= 4.909E-02 ANGLE=  33.1 DEGREES
-:DIR  :  |MSR1|= 3.139E-04 |PRATT|= 6.941E-02 ANGLE=  32.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.164  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334789
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217357
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693070
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704462
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808145
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813069
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928199
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872428
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819439
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834336
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835660
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825624
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853819
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869895
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707334
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.608          0.000          0.000        -25.608 partial forces
-:FOR002:   2.ATOM         50.663        -50.465          4.467          0.000 partial forces
-:FOR003:   3.ATOM         10.756         -0.010         10.756          0.000 partial forces
-:FOR004:   4.ATOM          6.463         -5.343         -3.636          0.000 partial forces
-:FOR005:   5.ATOM          4.000          0.000          0.000          4.000 partial forces
-:FOR006:   6.ATOM         34.489          0.000          0.000         34.489 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.033          0.000          0.000         -9.033 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.713          0.000          0.000          0.713 partial forces
-:FOR011:  11.ATOM          1.821          0.000          0.000          1.821 partial forces
-:FOR012:  12.ATOM          3.339          1.854          2.776          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.804         22.177          0.000 partial forces
-:FCA002:   2.ATOM                       -50.465          4.467          0.000 partial forces
-:FCA003:   3.ATOM                        -0.010         10.756          0.000 partial forces
-:FCA004:   4.ATOM                        -5.343         -3.636          0.000 partial forces
-:FCA005:   5.ATOM                         2.000          3.464          0.000 partial forces
-:FCA006:   6.ATOM                        17.245         29.869          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.517         -7.823          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.357          0.618          0.000 partial forces
-:FCA011:  11.ATOM                         1.821          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.854          2.776          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.784855291    14.784855291     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.272487321   -24.669340111     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.011657999    10.749934091     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.169555650    -6.721256612     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.309347713     4.618695427     0.000000000 partial forces
-:FGL006:   6.ATOM                19.912376469    39.824752938     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.092507139    -1.546253570     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.215337490   -10.430674981     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.551956790     2.775978395     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.411697569     0.823395137     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.103100450     1.051550225     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.141056120     3.847010438     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE037: 37. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11496E+01
-:EFG001:                        EFG         =     4.75476   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11774     0.19337
-                               V22  TOT/SRF=     1.25767    -1.00278
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11971    0.00000    0.00000       -1.11971    0.00000    0.00000
-              0.00000   -3.63505    0.00000        0.00000   -3.63505    0.00000
-              0.00000    0.00000    4.75476        0.00000    0.00000    4.75476
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52901
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22325   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92539    -1.05259
-                               V22  TOT/SRF=     0.36909    -0.09771
-                               V22M TOT/SRF=    -0.54381    -0.04463
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74254   -0.54381    0.00000       -0.45439    0.00000    0.00000
-             -0.54381   -1.48071    0.00000        0.00000   -1.76886    0.00000
-              0.00000    0.00000    2.22325        0.00000    0.00000    2.22325
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5299  0.0000
-                                     -0.5299  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59124
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31168   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00198    -1.00565
-                               V22  TOT/SRF=     0.54302    -0.00452
-                               V22M TOT/SRF=    -0.09181     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61282   -0.09181    0.00000       -0.60511    0.00000    0.00000
-             -0.09181   -1.69886    0.00000        0.00000   -1.70657    0.00000
-              0.00000    0.00000    2.31168        0.00000    0.00000    2.31168
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47647
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70009   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33835    -0.99699
-                               V22  TOT/SRF=     0.03100    -0.01045
-                               V22M TOT/SRF=    -0.18107    -0.00027
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18107    0.00000       -1.16634    0.00000    0.00000
-             -0.18107   -1.38104    0.00000        0.00000   -1.53375    0.00000
-              0.00000    0.00000    2.70009        0.00000    0.00000    2.70009
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8434  0.0000
-                                     -0.8434  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13607
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63525   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21726     0.50199
-                               V22  TOT/SRF=     1.93246    -0.86201
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63525    0.00000    0.00000        2.63525    0.00000    0.00000
-              0.00000   -1.22968    0.00000        0.00000   -1.22968    0.00000
-              0.00000    0.00000   -1.40557        0.00000    0.00000   -1.40557
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06675
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90598   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16101     0.53931
-                               V22  TOT/SRF=     1.23568    -0.95274
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90598    0.00000    0.00000        1.90598    0.00000    0.00000
-              0.00000   -0.56537    0.00000        0.00000   -0.56537    0.00000
-              0.00000    0.00000   -1.34061        0.00000    0.00000   -1.34061
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40674
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77916   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21818     0.48676
-                               V22  TOT/SRF=     2.07585    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77916    0.00000    0.00000        2.77916    0.00000    0.00000
-              0.00000   -1.37253    0.00000        0.00000   -1.37253    0.00000
-              0.00000    0.00000   -1.40663        0.00000    0.00000   -1.40663
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01227
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91603   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30522     0.50416
-                               V22  TOT/SRF=     2.16245    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91603    0.00000    0.00000        2.91603    0.00000    0.00000
-              0.00000   -1.40888    0.00000        0.00000   -1.40888    0.00000
-              0.00000    0.00000   -1.50714        0.00000    0.00000   -1.50714
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03369
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66406   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09803     0.50143
-                               V22  TOT/SRF=     2.03011    -0.86346
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66406    0.00000    0.00000        2.66406    0.00000    0.00000
-              0.00000   -1.39616    0.00000        0.00000   -1.39616    0.00000
-              0.00000    0.00000   -1.26790        0.00000    0.00000   -1.26790
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04815
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81665   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22268     0.49599
-                               V22  TOT/SRF=     2.11074    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81665    0.00000    0.00000        2.81665    0.00000    0.00000
-              0.00000   -1.40482    0.00000        0.00000   -1.40482    0.00000
-              0.00000    0.00000   -1.41182        0.00000    0.00000   -1.41182
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00249
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90260   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29111     0.48537
-                               V22  TOT/SRF=     2.15718    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90260    0.00000    0.00000        2.90260    0.00000    0.00000
-              0.00000   -1.41176    0.00000        0.00000   -1.41176    0.00000
-              0.00000    0.00000   -1.49084        0.00000    0.00000   -1.49084
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02725
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61301   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26293    -1.00627
-                               V22  TOT/SRF=     0.02295     0.01016
-                               V22M TOT/SRF=    -0.04269     0.00487
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28355   -0.04269    0.00000       -1.25804    0.00000    0.00000
-             -0.04269   -1.32946    0.00000        0.00000   -1.35497    0.00000
-              0.00000    0.00000    2.61301        0.00000    0.00000    2.61301
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03710
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38558   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06598    -1.02353
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19279    0.00000    0.00000       -1.19279    0.00000    0.00000
-              0.00000   -1.19279    0.00000        0.00000   -1.19279    0.00000
-              0.00000    0.00000    2.38558        0.00000    0.00000    2.38558
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.512015039      0.000000000      0.000000000   -188.512015039
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.311351276    -52.762828628    -16.596068664      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.248183631     35.206633322     14.947124176      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.841013764     -4.385954668    -17.293500911      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.153632017      0.000000000      0.000000000      9.153632017
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.103571740      0.000000000      0.000000000     48.103571740
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.029211439      0.000000000      0.000000000     -4.029211439
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.325099783      0.000000000      0.000000000    -15.325099783
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.361556383      0.000000000      0.000000000     11.361556383
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.060454913      0.000000000      0.000000000      1.060454913
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.295678826      0.000000000      0.000000000      6.295678826
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.614361697      5.110441332      6.934739854      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707793E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707793E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904291E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904291E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907012E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907012E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866849E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866849E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893995E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893995E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146310E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146310E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893035E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893035E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884297E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884297E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912365E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912365E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889914E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889914E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887353E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887353E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955224E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955224E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977311E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977311E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20864991   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69369   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83344  -2.69369  -1.13976 v5,v5c,v5x  -0.00897   0.12968  -0.13865
-:VZERY:v0,v0c,v0x  -0.17552   0.00000  -0.17552 v5,v5c,v5x  -0.17552   0.00000  -0.17552
-:VZERX:v0,v0c,v0x  -0.27545  -0.08304  -0.19241 v5,v5c,v5x  -0.12043   0.04148  -0.16191
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642718   -1.6011399   -1.6011399   -1.5965116   -1.5965116
-:EIG00006:      -1.5955095   -1.5630372   -1.4624778   -1.4616505   -1.4616505
-:EIG00011:      -1.4551532   -1.4551532   -1.4313793   -1.3947735   -1.3947735
-:EIG00016:      -1.3932416   -1.3868101   -1.3868101   -1.3284090   -1.2344067
-:EIG00021:      -1.2327836   -1.2327836   -1.2292263   -1.2292263   -1.1866058
-:EIG00026:      -1.1573266   -1.1571049   -1.1571049   -1.1370895   -1.1370895
-:EIG00031:      -1.0990468   -1.0580139   -1.0569473   -1.0569473   -1.0364532
-:EIG00036:      -1.0364532   -0.9591589   -0.8804874   -0.8804874   -0.8804199
-:EIG00041:      -0.8739371   -0.8739371   -0.8673631   -0.8658339   -0.8631911
-:EIG00046:      -0.8631911   -0.8283141   -0.8283141   -0.7741852   -0.7624630
- 
-:EIG00051:      -0.7586968   -0.7568536   -0.7568536   -0.7294262   -0.7294262
-:EIG00056:      -0.7132242   -0.6844063   -0.6844063   -0.6806261   -0.6806261
-:EIG00061:      -0.6804106   -0.6698387   -0.6688468   -0.6688468   -0.6653739
-:EIG00066:      -0.6653739   -0.6652930   -0.6650292   -0.6626074   -0.6626074
-:EIG00071:      -0.6467371   -0.5840123   -0.5840123   -0.5427007   -0.5360910
-:EIG00076:      -0.5360910   -0.5323445   -0.5256689   -0.5245091   -0.5245091
-:EIG00081:      -0.5217598   -0.5217598   -0.5117481   -0.4979043   -0.4566849
-:EIG00086:      -0.4566849   -0.4563127   -0.4548861   -0.4548861   -0.4335431
-:EIG00091:      -0.4335431   -0.3957242   -0.3075685   -0.3075685   -0.3072560
-:EIG00096:      -0.3058111   -0.3058111   -0.2210510   -0.1933221   -0.1933221
- 
-:EIG00101:      -0.1000863   -0.0985815   -0.0985815   -0.0907768   -0.0907768
-:EIG00106:      -0.0374308    0.0420637    0.0420637    0.0468426    0.0489752
-:EIG00111:       0.0525065    0.0525065    0.1019651    0.1090052    0.1092841
-:EIG00116:       0.1411010    0.1411329    0.1411329    0.1441381    0.1441381
-:EIG00121:       0.1535200    0.1722739    0.1792910    0.1792910    0.1855649
-:EIG00126:       0.1855649    0.1886248    0.1976698    0.1984141    0.1984141
-:EIG00131:       0.2001739    0.2001739    0.2012037    0.2038864    0.2064154
-:EIG00136:       0.2064154    0.2067486    0.2067486    0.2086923    0.2133690
-:EIG00141:       0.2819403    0.2825517    0.2845085    0.2845085    0.2851162
-:EIG00146:       0.2851162    0.3068921    0.3078036    0.3078036    0.3099239
- 
-:EIG00151:       0.3099239    0.3130367    0.3251622    0.3307932    0.3313955
-:EIG00156:       0.3313955    0.3332538    0.3332538    0.3383259    0.3393318
-:EIG00161:       0.3393318    0.3402076    0.3431187    0.3466028    0.3466028
-:EIG00166:       0.3669651    0.3869961    0.3893436    0.3893436    0.3894097
-:EIG00171:       0.3897475    0.3897475    0.3927480    0.3995406    0.3995406
-:EIG00176:       0.4007318    0.4007318    0.4010384    0.4023155    0.4059422
-:EIG00181:       0.4059422    0.4064936    0.4100359    0.4100359    0.4247985
-:EIG00186:       0.4263381    0.4263381    0.4281459    0.4281459    0.4285719
-:EIG00191:       0.4338570    0.4338570    0.4344361    0.4344361    0.4347629
-:EIG00196:       0.4389529    0.4419805    0.4501345    0.4501345    0.4618733
- 
-:EIG00201:       0.4618733    0.4654816    0.4654816    0.4656219    0.4730874
-:EIG00206:       0.4730874    0.4739030    0.4739030    0.4740488    0.4744630
-:EIG00211:       0.4810872    0.4825331    0.4825331    0.4850235    0.4850235
-:EIG00216:       0.4875595    0.4876147    0.4876147    0.4880402    0.4880402
-:EIG00221:       0.4882493    0.4885218    0.4958521    0.4973278    0.4973278
-:EIG00226:       0.4988158    0.4988158    0.4990668    0.5005922    0.5005922
-:EIG00231:       0.5017924    0.5023238    0.5023238    0.5062275    0.5571748
-:EIG00236:       0.5692187    0.5713255    0.5713255    0.5713850    0.5720808
-:EIG00241:       0.5720808    0.5939375    0.5969350    0.5972712    0.5972712
-:EIG00246:       0.5987569    0.5987569    0.5996955    0.6014204    0.6014204
- 
-:EIG00251:       0.6051853    0.6051853    0.6056496    0.6067258    0.6070676
-:EIG00256:       0.6184948    0.6184948    0.6191461    0.6193360    0.6193361
-:EIG00261:       0.6193361    0.6241729    0.6264920    0.6264920    0.6307658
-:EIG00266:       0.6312059    0.6312059    0.6325379    0.6358308    0.6358308
-:EIG00271:       0.6462419    0.6473685    0.6473685    0.6508010    0.6508010
-:EIG00276:       0.6510887    0.6522350    0.6522350    0.6664151    0.6747005
-:EIG00281:       0.6747005    0.6750993    0.6750993    0.6755767    0.6757792
-:EIG00286:       0.6818802    0.6870595    0.6870595    0.6882106    0.6882106
-:EIG00291:       0.6890403    0.6895788    0.6895788    0.6921095    0.6935054
-:EIG00296:       0.6935054    0.6956897    0.7000768    0.7002157    0.7007716
- 
-:EIG00301:       0.7012340    0.7012340    0.7022383    0.7022383    0.7060437
-:EIG00306:       0.7123033    0.7132529    0.7132529    0.7144015    0.7144015
-:EIG00311:       0.7144269    0.7173512    0.7173512    0.7176395    0.7181382
-:EIG00316:       0.7181382    0.7185384    0.7185384    0.7246570    0.7669792
-:EIG00321:       0.7676832    0.7676832    0.7685015    0.7690331    0.7690331
-:EIG00326:       0.7747823    0.7750874    0.7768527    0.7768527    0.7781390
-:EIG00331:       0.7781390    0.7785043    0.7846729    0.7869294    0.7876660
-:EIG00336:       0.7876660    0.7876946    0.7876946    0.7885683    0.7885683
-:EIG00341:       0.7888664    0.7893400    0.7894362    0.7894362    0.7998027
-:EIG00346:       0.8076296    0.8081695    0.8081695    0.8086426    0.8086426
- 
-:EIG00351:       0.8097031    0.8097419    0.8097419    0.8101313    0.8113838
-:EIG00356:       0.8113838    0.8145982    0.8145982    0.8365701    0.8549795
-:EIG00361:       0.8588228    0.8588228    0.8625896    0.8625896    0.8631864
-:EIG00366:       0.8633623    0.8634009    0.8634009    0.8650395    0.8650395
-:EIG00371:       0.8691076    0.8691076    0.8694005    0.8719323    0.8758298
-:EIG00376:       0.8758298    0.8768086    0.8768086    0.8778480    0.8778882
-:EIG00381:       0.8782701    0.8800715    0.8805350    0.8805350    0.8822008
-:EIG00386:       0.8825432    0.8825432    0.9019710    0.9019710    0.9027159
-:EIG00391:       0.9027159    0.9030228    0.9030228    0.9035421    0.9038374
-:EIG00396:       0.9046301    0.9052055    0.9052055    0.9071220    0.9076624
- 
-:EIG00401:       0.9086884    0.9086884    0.9109253    0.9109253    0.9114421
-:EIG00406:       0.9208804    0.9208804    0.9223100    0.9276017    0.9276017
-:EIG00411:       0.9283089    0.9290748    0.9290748    0.9512740    0.9574915
-:EIG00416:       0.9574915    0.9582822    0.9583346    0.9587141    0.9587141
-:EIG00421:       0.9603920    0.9603920    0.9630722    0.9698924    0.9698924
-:EIG00426:       0.9800817    0.9803597    0.9803597    0.9808102    0.9831967
-:EIG00431:       0.9831967    0.9936090    0.9953373    0.9963050    0.9963050
-:EIG00436:       0.9963375    0.9974571    0.9974571    0.9978735    0.9994669
-:EIG00441:       0.9994669    1.0017098    1.0017098    1.0039055    1.0113900
-:EIG00446:       1.0113900    1.0115489    1.0134028    1.0134028    1.0163038
- 
-:EIG00451:       1.0220679    1.0220679    1.0240165    1.0269037    1.0325982
-:EIG00456:       1.0325982    1.0331613    1.0331613    1.0351314    1.0351314
-:EIG00461:       1.0354830    1.0368934    1.0372110    1.0410887    1.0410887
-:EIG00466:       1.0465118    1.0465118    1.0496653    1.0579366    1.0609878
-:EIG00471:       1.0611674    1.0611674    1.0623316    1.0623316    1.0643085
-:EIG00476:       1.0643535    1.0643535    1.0712972    1.0712972    1.0803828
-:EIG00481:       1.0975437    1.1297693    1.1298222    1.1298222    1.1339708
-:EIG00486:       1.1339708    1.1493098    1.1526659    1.1526659    1.1557783
-:EIG00491:       1.1562887    1.1562887    1.1573057    1.1584734    1.1584734
-:EIG00496:       1.1594231    1.1594231    1.1663308    1.1755112    1.1821135
- 
-:EIG00501:       1.1840665    1.1840665    1.1846035    1.1849028    1.1849028
-:EIG00506:       1.1886787    1.1937196    1.1996892    1.1996892    1.2015449
-:EIG00511:       1.2039662    1.2039662    1.2081375    1.2081375    1.2093108
-:EIG00516:       1.2093108    1.2093974    1.2119303    1.2123520    1.2132095
-:EIG00521:       1.2132095    1.2146725    1.2146913    1.2146913    1.2150963
-:EIG00526:       1.2150963    1.2165330    1.2165330    1.2184251    1.2231717
-:EIG00531:       1.2231717    1.2237138    1.2239292    1.2272876    1.2273310
-:EIG00536:       1.2273310    1.2286052    1.2286052    1.2310618    1.2378517
-:EIG00541:       1.2378517    1.2391692    1.2402245    1.2404201    1.2404201
-:EIG00546:       1.2404424    1.2410729    1.2410729    1.2412324    1.2412324
- 
-:EIG00551:       1.2416536    1.2432215    1.2433808    1.2433808    1.2508578
-:EIG00556:       1.2508578    1.2545196    1.2588802    1.2714064    1.2714064
-:EIG00561:       1.2729897    1.2739480    1.2739480    1.2775154    1.2779619
-:EIG00566:       1.2779619    1.2799145    1.2807261    1.2807261    1.2820552
-:EIG00571:       1.2949644    1.2956884    1.2975594    1.2975594    1.2998796
-:EIG00576:       1.2998796    1.3016539    1.3016539    1.3036589    1.3155029
-:EIG00581:       1.3159746    1.3159746    1.3170577    1.3197155    1.3197155
-:EIG00586:       1.3226268    1.3226268    1.3242235    1.3242235    1.3249136
-:EIG00591:       1.3263159    1.3270691    1.3270691    1.3311442    1.3341663
-:EIG00596:       1.3361492    1.3361492    1.3477538    1.3481881    1.3481972
- 
-:EIG00601:       1.3481972    1.3488542    1.3488542    1.3496473    1.3496473
-:EIG00606:       1.3501384    1.3501384    1.3508525    1.3508525    1.3512585
-:EIG00611:       1.3584406    1.3584406    1.3588994    1.3607313    1.3622432
-:EIG00616:       1.3622432    1.3631912    1.3645875    1.3707461    1.3707461
-:EIG00621:       1.3710796    1.3720167    1.3720167    1.3731782    1.3731782
-:EIG00626:       1.3740489    1.3759173    1.3759173    1.3764494    1.3767473
-:EIG00631:       1.3783518    1.3783518    1.3792711    1.3818848    1.3819421
-:EIG00636:       1.3819421    1.3840007    1.3840007    1.3846490    1.3846963
-:EIG00641:       1.3846963    1.3848510    1.3848510    1.3850365    1.3904170
-:EIG00646:       1.3963799    1.3963799    1.3969611    1.4167080    1.4171440
- 
-:EIG00651:       1.4171440    1.4173804    1.4200966    1.4264760    1.4264760
-:EIG00656:       1.4274015    1.4274015    1.4320738    1.4320738    1.4327212
-:EIG00661:       1.4346230    1.4346230    1.4351896    1.4351896    1.4357373
-:EIG00666:       1.4369742    1.4374098    1.4422145    1.4445031    1.4445031
-:EIG00671:       1.4473108    1.4509438    1.4509438    1.4515031    1.4515031
-:EIG00676:       1.4530497    1.4530497    1.4530620    1.4618765    1.4618765
-:EIG00681:       1.4629129    1.4650990    1.4696961    1.4696961    1.4719496
-:EIG00686:       1.4735273    1.4735273    1.4739523    1.4739523    1.4742056
-:EIG00691:       1.4754315    1.4800929    1.4800929    1.4806336    1.4900895
-:EIG00696:       1.4905169    1.4905169    1.4925048    1.4925048    1.4963076
- 
-:EIG00701:       1.4963076    1.4964329    1.4984631    1.5022134    1.5022134
-:EIG00706:       1.5041742    1.5041742    1.5044777    1.5049609    1.5056493
-:EIG00711:       1.5056493    1.5066583    1.5066583    1.5067680    1.5071552
-:EIG00716:       1.5071552    1.5073059    1.5245307    1.5245307    1.5256936
-:EIG00721:       1.5262023    1.5262023    1.5262323    1.5277177    1.5277177
-:EIG00726:       1.5300933    1.5416313    1.5416313    1.5426476    1.5473230
-:EIG00731:       1.5550603    1.5550603    1.5552953    1.5566942    1.5566942
-:EIG00736:       1.5580836    1.5592292    1.5692760    1.5692760    1.5725571
-:EIG00741:       1.5725571    1.5748487    1.5748487    1.5761976    1.5769349
-:EIG00746:       1.5769349    1.5771207    1.5775974    1.5775974    1.5776431
- 
-:EIG00751:       1.5819649    1.5829217    1.5845025    1.5845025    1.5845643
-:EIG00756:       1.5860645    1.5860645    1.5886683    1.5965316    1.6006326
-:EIG00761:       1.6006326    1.6037996    1.6037996    1.6039909    1.6051436
-:EIG00766:       1.6051436    1.6051746    1.6066288    1.6091036    1.6091036
-:EIG00771:       1.6098332    1.6098332    1.6106763    1.6166797    1.6182981
-:EIG00776:       1.6182981    1.6292366    1.6348847    1.6348847    1.6393461
-:EIG00781:       1.6393461    1.6400247    1.6400320    1.6423175    1.6423175
-:EIG00786:       1.6481987    1.6481987    1.6483036    1.6490874    1.6505372
-:EIG00791:       1.6505372    1.6512453    1.6515614    1.6515614    1.6527763
-:EIG00796:       1.6532848    1.6532848    1.6538794    1.6538794    1.6552298
- 
-:EIG00801:       1.6590681    1.6599953    1.6599953    1.6614469    1.6614469
-:EIG00806:       1.6623288    1.6626258    1.6626258    1.6630391    1.6640268
-:EIG00811:       1.6640268    1.6647593    1.6647896    1.6647896    1.6679498
-:EIG00816:       1.6718867    1.6767550    1.6767550    1.6790453    1.6924092
-:EIG00821:       1.6966072    1.6976960    1.6976960    1.6978763    1.6978763
-:EIG00826:       1.6991426    1.6991426    1.7017421    1.7017421    1.7033023
-:EIG00831:       1.7047422    1.7240973    1.7255352    1.7255352    1.7259042
-:EIG00836:       1.7259042    1.7297676    1.7388181    1.7555292    1.7555314
-:EIG00841:       1.7555314    1.7562311    1.7562311    1.7578781    1.7578781
-:EIG00846:       1.7581626    1.7595547    1.7595547    1.7605814    1.7605814
- 
-:EIG00851:       1.7609581    1.7636391    1.7686339    1.7686339    1.7706921
-:EIG00856:       1.7716302    1.7716302    1.7745430    1.7759634    1.7759634
-:EIG00861:       1.7809086    1.7862209    1.7866635    1.7869867    1.7869867
-:EIG00866:       1.7870024    1.7870024    1.7880447    1.7887739    1.7887739
-:EIG00871:       1.7889592    1.7889592    1.7890370    1.7903532    1.7903532
-:EIG00876:       1.7942725    1.7942725    1.7952582    1.7952582    1.7966040
-:EIG00881:       1.7973704    1.8008534    1.8015122    1.8015122    1.8074979
-:EIG00886:       1.8120234    1.8288975    1.8289257    1.8289257    1.8296573
-:EIG00891:       1.8296573    1.8331587    1.8372142    1.8372142    1.8378638
-:EIG00896:       1.8392770    1.8392770    1.8448249    1.8448249    1.8454908
- 
-:EIG00901:       1.8490817    1.8527422    1.8527422    1.8584476    1.8623794
-:EIG00906:       1.8623794    1.8681945    1.8681945    1.8709656    1.8716264
-:EIG00911:       1.8716541    1.8716541    1.8727682    1.8727682    1.8814855
-:EIG00916:       1.8866674    1.8866674    1.8893696    1.8895151    1.8895151
-:EIG00921:       1.8935102    1.8960466    1.8960466    1.9016004    1.9016004
-:EIG00926:       1.9029967    1.9036783    1.9036783    1.9037945    1.9040489
-:EIG00931:       1.9040489    1.9052568    1.9065602    1.9107419    1.9111236
-:EIG00936:       1.9111236    1.9215674    1.9215674    1.9241459    1.9249937
-:EIG00941:       1.9251031    1.9251031    1.9256162    1.9256162    1.9280148
-:EIG00946:       1.9280148    1.9286166    1.9312639    1.9395431    1.9395431
- 
-:EIG00951:       1.9395890    1.9409484    1.9409484    1.9445681    1.9445681
-:EIG00956:       1.9459726    1.9472232    1.9472232    1.9474143    1.9488900
-:EIG00961:       1.9527587    1.9527587    1.9535943    1.9537198    1.9537198
-:EIG00966:       1.9561178    1.9561239    1.9561239    1.9573541    1.9576408
-:EIG00971:       1.9577475    1.9577475    1.9606768    1.9623580    1.9635814
-:EIG00976:       1.9635814    1.9653992    1.9657918    1.9657918    1.9677889
-:EIG00981:       1.9681710    1.9681710    1.9695536    1.9700914    1.9700914
-:EIG00986:       1.9705701    1.9711189    1.9711189    1.9741423    1.9741423
-:EIG00991:       1.9746087    1.9746087    1.9764977    1.9764977    1.9766728
-:EIG00996:       1.9813855    1.9817920    1.9888574    1.9888574    1.9920645
- 
-:EIG01001:       1.9962145    1.9962145    1.9978699    1.9978699    2.0090411
-:EIG01006:       2.0090411    2.0091402    2.0094282    2.0182044    2.0216770
-:EIG01011:       2.0216770    2.0221404    2.0223753    2.0231002    2.0231002
-:EIG01016:       2.0235519    2.0246278    2.0246278    2.0263218    2.0263218
-:EIG01021:       2.0350010    2.0452174    2.0452174    2.0466427    2.0476070
-:EIG01026:       2.0477185    2.0477185    2.0481202    2.0486409    2.0487019
-:EIG01031:       2.0487019    2.0507426    2.0507426    2.0515481    2.0530182
-:EIG01036:       2.0530182    2.0545418    2.0545418    2.0587948    2.0587948
-:EIG01041:       2.0588457    2.0612046    2.0612930    2.0612930    2.0624256
-:EIG01046:       2.0624256    2.0644112    2.0649566    2.0649566    2.0649814
- 
-:EIG01051:       2.0715271    2.0724274    2.0724274    2.0739349    2.0742274
-:EIG01056:       2.0742274    2.0921080    2.0934880    2.0934880    2.0969301
-:EIG01061:       2.0993592    2.0993592    2.1066383    2.1085630    2.1085630
-:EIG01066:       2.1093455    2.1102089    2.1102089    2.1103555    2.1111270
-:EIG01071:       2.1117114    2.1117114    2.1158264    2.1158264    2.1165695
-:EIG01076:       2.1170739    2.1170739    2.1174516    2.1174516    2.1181001
-:EIG01081:       2.1213788    2.1218478    2.1218478    2.1228723    2.1228723
-:EIG01086:       2.1231609    2.1276831    2.1400399    2.1400399    2.1504029
-:EIG01091:       2.1504029    2.1509871    2.1518348    2.1518348    2.1535791
-:EIG01096:       2.1538495    2.1539178    2.1568263    2.1568263    2.1589285
- 
-:EIG01101:       2.1589285    2.1597206    2.1620445    2.1620445    2.1626933
-:EIG01106:       2.1626933    2.1628815    2.1632175    2.1632175    2.1634703
-:EIG01111:       2.1637008    2.1650514    2.1650514    2.1655008    2.1655008
-:EIG01116:       2.1698066    2.1701903    2.1703663    2.1703663    2.1705129
-:EIG01121:       2.1722820    2.1722820    2.1757147    2.1763261    2.1763261
-:EIG01126:       2.1820597    2.1840595    2.1840595    2.1845596    2.1856358
-:EIG01131:       2.1857964    2.1863418    2.1863418    2.1864068    2.1864068
-:EIG01136:       2.1871398    2.1871398    2.1877575    2.1877575    2.1903016
-:EIG01141:       2.1909433    2.1930076    2.1930076    2.1980953    2.1999681
-:EIG01146:       2.2003380    2.2003380    2.2018555    2.2018555    2.2023292
- 
-:EIG01151:       2.2067942    2.2078755    2.2078755    2.2085645    2.2088687
-:EIG01156:       2.2088687    2.2088828    2.2088828    2.2099421    2.2099421
-:EIG01161:       2.2100836    2.2111338    2.2117683    2.2117683    2.2120317
-:EIG01166:       2.2126633    2.2137165    2.2137165    2.2149626    2.2167182
-:EIG01171:       2.2167389    2.2167389    2.2183009    2.2183009    2.2199715
-:EIG01176:       2.2202962    2.2202962    2.2206776    2.2206776    2.2211018
-:EIG01181:       2.2216037    2.2216037    2.2223443    2.2223443    2.2231890
-:EIG01186:       2.2247231    2.2252841    2.2252841    2.2286749    2.2307359
-:EIG01191:       2.2431812    2.2432995    2.2432995    2.2433789    2.2433789
-:EIG01196:       2.2446892    2.2447973    2.2447973    2.2488476    2.2488476
- 
-:EIG01201:       2.2494682    2.2526361    2.2526361    2.2543177    2.2557296
-:EIG01206:       2.2557296    2.2565947    2.2576862    2.2602554    2.2602554
-:EIG01211:       2.2717455    2.2717455    2.2722565    2.2738826    2.2738826
-:EIG01216:       2.2748623    2.2928084    2.3050105    2.3050105    2.3063915
-:EIG01221:       2.3103162    2.3103162    2.3369097    2.3410529    2.3410529
-:EIG01226:       2.3436546    2.3436546    2.3443620    2.3464333    2.3483975
-:EIG01231:       2.3489617    2.3489617    2.3508961    2.3510612    2.3510612
-:EIG01236:       2.3547775    2.3560266    2.3560266    2.3566504    2.3566504
-:EIG01241:       2.3608080    2.3788536    2.3788536    2.3792476    2.3810189
-:EIG01246:       2.3810189    2.3866314    2.3947396    2.3947566    2.3947566
- 
-:EIG01251:       2.3955016    2.3955016    2.3969287    2.3969287    2.3978446
-:EIG01256:       2.3984348    2.3984410    2.3992112    2.3992112    2.3995963
-:EIG01261:       2.3996578    2.3996578    2.4020631    2.4020631    2.4045815
-:EIG01266:       2.4045815    2.4098230    2.4098230    2.4100376    2.4127686
-:EIG01271:       2.4129316    2.4129316    2.4132949    2.4135174    2.4135174
-:EIG01276:       2.4143658    2.4160845    2.4160845    2.4163729    2.4177366
-:EIG01281:       2.4178801    2.4178801    2.4186393    2.4186393    2.4198372
-:EIG01286:       2.4198372    2.4203462    2.4207829    2.4207829    2.4215635
-:EIG01291:       2.4215635    2.4231374    2.4244126    2.4277638    2.4277638
-:EIG01296:       2.4316074    2.4360175    2.4399118    2.4403274    2.4403274
- 
-:EIG01301:       2.4408646    2.4422658    2.4422658    2.4424385    2.4424385
-:EIG01306:       2.4430616    2.4430616    2.4447308    2.4510141    2.4510141
-:EIG01311:       2.4520707    2.4521333    2.4521333    2.4541698    2.4557888
-:EIG01316:       2.4557888    2.4605889    2.4619987    2.4620325    2.4620325
-:EIG01321:       2.4672161    2.4679305    2.4679305    2.4689837    2.4689837
-:EIG01326:       2.4696721    2.4713111    2.4713111    2.4725253    2.4729712
-:EIG01331:       2.4729712    2.4752219    2.4752219    2.4780389    2.4804808
-:EIG01336:       2.4830599    2.4830599    2.4838878    2.4889287    2.4906447
-:EIG01341:       2.4906447    2.4912044    2.4912044    2.4971366
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454886   -0.398940  2.00000000
-:BAN00090:  90   -0.437556   -0.396883  2.00000000
-:BAN00091:  91   -0.433543   -0.390945  2.00000000
-:BAN00092:  92   -0.395724   -0.369699  2.00000000
-:BAN00093:  93   -0.383147   -0.307568  2.00000000
-:BAN00094:  94   -0.382629   -0.307568  2.00000000
-:BAN00095:  95   -0.375956   -0.307256  2.00000000
-:BAN00096:  96   -0.340190   -0.299901  2.00000000
-:BAN00097:  97   -0.305811   -0.268422  2.00000000
-:BAN00098:  98   -0.221730   -0.204578  1.89916865
-:BAN00099:  99   -0.205079   -0.193322  0.10083135
-:BAN00100: 100   -0.197497   -0.193322  0.00000000
-:BAN00101: 101   -0.156400   -0.100086  0.00000000
-:BAN00102: 102   -0.099437   -0.071649  0.00000000
-:BAN00103: 103   -0.098582   -0.058625  0.00000000
-:BAN00104: 104   -0.090777   -0.043054  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050366361
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.816191
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6548 -1.1787    1.1372 -0.6464    0.0207 -0.8170    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18518    -5.25026     5.06505       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969029
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2803    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8345
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52690    -0.52653    -2.53492     4.06182       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970777
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2905 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44022    -0.12037    -2.64110     4.08132       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981087
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20845    -0.19390    -2.29670     4.50515       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982124
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3015 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.42008    -2.11272    -2.30736       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993852
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7126    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75630    -1.46786    -2.28845       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987621
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60867    -2.31257    -2.29609       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982334
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72014    -2.28921    -2.43093       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984326
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45216    -2.29245    -2.15972       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983946
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62138    -2.30590    -2.31545       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982945
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70386    -2.31813    -2.38571       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986332
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19126    -0.05257    -2.21566     4.40695       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988203
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7054    0.0307 -0.7478    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.180250      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.879797240
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.901170425      0.000000000      0.000000000    162.901170425
-
-:1S 001: 1S                 -19.801366119 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.175000429      2.284387573     21.051418399      0.000000000
-
-:1S 002: 1S                 -19.739661591 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.460044546    -35.211812969     -4.188434867      0.000000000
-
-:1S 003: 1S                 -19.734661270 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.688363725     -0.959773048     13.654674554      0.000000000
-
-:1S 004: 1S                 -19.721545622 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.150926855      0.000000000      0.000000000     -5.150926855
-
-:1S 005: 1S                 -19.719937150 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.613109745      0.000000000      0.000000000    -13.613109745
-
-:1S 006: 1S                 -19.705251784 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.351189045      0.000000000      0.000000000      1.351189045
-
-:1S 007: 1S                 -19.720626596 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.296049653      0.000000000      0.000000000      6.296049653
-
-:1S 008: 1S                 -19.714725093 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.553594787      0.000000000      0.000000000     -6.553594787
-
-:1S 009: 1S                 -19.718079048 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.349907974      0.000000000      0.000000000     -0.349907974
-
-:1S 010: 1S                 -19.718105999 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.472928892      0.000000000      0.000000000     -4.472928892
-
-:1S 011: 1S                 -19.711767359 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.281771539     -3.255145305     -4.159463864      0.000000000
-
-:1S 012: 1S                 -19.710604659 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700896636 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.755357        0.000000      122.811034      127.566392
-:RTO002:   2        4.608918        0.000000      122.765172      127.374090
-:RTO003:   3        4.608296        0.000000      122.763689      127.371984
-:RTO004:   4        4.606800        0.000000      122.759041      127.365840
-:RTO005:   5        4.605030        0.000000      122.758793      127.363823
-:RTO006:   6        4.605775        0.000000      122.752309      127.358085
-:RTO007:   7        4.610156        0.000000      122.755726      127.365882
-:RTO008:   8        4.610606        0.000000      122.758563      127.369169
-:RTO009:   9        4.604165        0.000000      122.757795      127.361960
-:RTO010:  10        4.607982        0.000000      122.757658      127.365640
-:RTO011:  11        4.610070        0.000000      122.758175      127.368244
-:RTO012:  12        4.601885        0.000000      122.756916      127.358800
-:RTO013:  13        4.590492        0.000000      122.756827      127.347319
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4284088
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8159493
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687853
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705302
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808428
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9818784
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936059
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873740
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820874
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9840826
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9836996
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9826985
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9860872
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879569
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4334789
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217357
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693070
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704462
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808145
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813069
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928199
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872428
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819439
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834336
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835660
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825624
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853819
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869895
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0069647
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006209
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001718
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000603
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0006895
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009456
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001544
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001667
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0007773
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001557
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001579
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008436
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011571
-
-:DIS  :  CHARGE DISTANCE       ( 0.0069647 for atom    1 spin 1)      0.0008443
-:BIG check (qbig,qrms,qtot)    0.232D-02   0.128D-02   0.844D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          36        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.058E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.606E-02 % 
- Step History
- 1  1.5918E-01  1.0212E+00  7.5416E-03  1.0000E+00
- 2  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 3  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 4  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 5  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 6  1.6320E-01  1.0084E+00  2.0776E-03  1.0000E+00
- 7  1.6452E-01  1.0097E+00  1.7583E-03  1.0000E+00
- 8  1.6436E-01  1.0097E+00  1.4061E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   28
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.405347E+00   0.000000E+00   2.894946E-01   7.858192E+00   9.269624E+00   0.000000E+00
-   2   9.490030E-02   0.000000E+00   2.873469E-01   1.227021E-01   2.197820E-01   0.000000E+00
-   3   4.266524E-03   0.000000E+00   4.264819E-03   1.490971E-02   1.209331E-02   0.000000E+00
-   4   1.219278E-03   0.000000E+00   9.241791E-03   2.735761E-03   4.378980E-03   0.000000E+00
-   5   7.565515E-05   0.000000E+00   7.108259E-03   1.292002E-03  -2.709959E-05   8.144938E-04
-   6   1.585865E-05   0.000000E+00   2.643056E-01   1.677733E-04  -2.709959E-05  -8.144938E-04
-   7   2.731491E-09   0.000000E+00   3.425200E-01   2.195748E-07   3.088347E-07   0.000000E+00
-   8   4.064028E-08   0.000000E+00   3.015429E-01   4.550817E-08   7.384958E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.353D+01  0.559D+01
-:INFO :   Ratio Explained   1.902E-06
-Expected diagonalization  1.1921E-07  2.5000E-04
-:INFO :  Singular value   9.332E+00 Weight   1.000E+00 Projections  -9.518E-04  2.444E-02
-:INFO :  Singular value   2.204E-01 Weight   1.000E+00 Projections   6.668E-04 -7.997E-03
-:INFO :  Singular value   1.709E-02 Weight   9.998E-01 Projections   2.024E-02 -1.859E-02
-:INFO :  Singular value   4.931E-03 Weight   9.974E-01 Projections   2.046E-02  4.980E-04
-:INFO :  Singular value   1.194E-03 Weight   9.580E-01 Projections   2.057E-02  1.032E-02
-:INFO :  Singular value   3.468E-04 Weight   6.581E-01 Projections  -4.742E-04  1.390E-02
-:INFO :  Singular value   3.101E-07 Weight   1.539E-06 Projections  -9.139E-05  2.478E-07
-:INFO :  Singular value   7.342E-08 Weight   8.625E-08 Projections  -7.378E-03 -1.873E-09
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy    13.11  3.207E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.10  5.519E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     0.97
-:INFO :  Bounds         0.165D+00  0.200D+00  0.442D+02  0.165D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.987 PRED 0.001 NEXT 0.003 COND 1.17E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.18
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 2.115E-03 |PRATT|= 4.846E-02 ANGLE=  31.8 DEGREES
-:DIRQ :  |MSR1|= 2.301E-03 |PRATT|= 4.847E-02 ANGLE=  33.1 DEGREES
-:DIR  :  |MSR1|= 3.125E-03 |PRATT|= 6.854E-02 ANGLE=  32.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.165  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4340127
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216664
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692840
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704374
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808047
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813067
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928258
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872329
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819326
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834371
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835552
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825571
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853824
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869950
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707301
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.611          0.000          0.000        -25.611 partial forces
-:FOR002:   2.ATOM         50.675        -50.478          4.455          0.000 partial forces
-:FOR003:   3.ATOM         10.759         -0.005         10.759          0.000 partial forces
-:FOR004:   4.ATOM          6.467         -5.346         -3.639          0.000 partial forces
-:FOR005:   5.ATOM          4.003          0.000          0.000          4.003 partial forces
-:FOR006:   6.ATOM         34.490          0.000          0.000         34.490 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.029          0.000          0.000         -9.029 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.711          0.000          0.000          0.711 partial forces
-:FOR011:  11.ATOM          1.823          0.000          0.000          1.823 partial forces
-:FOR012:  12.ATOM          3.338          1.855          2.775          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.805         22.180          0.000 partial forces
-:FCA002:   2.ATOM                       -50.478          4.455          0.000 partial forces
-:FCA003:   3.ATOM                        -0.005         10.759          0.000 partial forces
-:FCA004:   4.ATOM                        -5.346         -3.639          0.000 partial forces
-:FCA005:   5.ATOM                         2.001          3.466          0.000 partial forces
-:FCA006:   6.ATOM                        17.245         29.870          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.515         -7.819          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.355          0.615          0.000 partial forces
-:FCA011:  11.ATOM                         1.823          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.855          2.775          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.786428032    14.786428032     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.287483063   -24.688391796     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.005980941    10.755698838     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.172714672    -6.725183693     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.310962903     4.621925806     0.000000000 partial forces
-:FGL006:   6.ATOM                19.913077517    39.826155035     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.092313900    -1.546156950     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.212924523   -10.425849046     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.551755843     2.775877922     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.410234467     0.820468933     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.104730330     1.052365165     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.142311321     3.846431651     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE038: 38. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11499E+01
-:EFG001:                        EFG         =     4.76932   *10**21  V / m**2
-                               V20  TOT/SRF=     4.13036     0.19458
-                               V22  TOT/SRF=     1.25384    -1.00322
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.13083    0.00000    0.00000       -1.13083    0.00000    0.00000
-              0.00000   -3.63850    0.00000        0.00000   -3.63850    0.00000
-              0.00000    0.00000    4.76932        0.00000    0.00000    4.76932
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52579
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11751E+01
-:EFG002:                        EFG         =     2.22187   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92419    -1.05281
-                               V22  TOT/SRF=     0.36893    -0.09775
-                               V22M TOT/SRF=    -0.54524    -0.04474
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74200   -0.54524    0.00000       -0.45261    0.00000    0.00000
-             -0.54524   -1.47986    0.00000        0.00000   -1.76926    0.00000
-              0.00000    0.00000    2.22187        0.00000    0.00000    2.22187
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5308  0.0000
-                                     -0.5308  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        28.0
-
-:ETA002:                         ASYMM. ETA =     0.59259
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.30977   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00032    -1.00585
-                               V22  TOT/SRF=     0.54434    -0.00438
-                               V22M TOT/SRF=    -0.09179     0.02151
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61054   -0.09179    0.00000       -0.60286    0.00000    0.00000
-             -0.09179   -1.69923    0.00000        0.00000   -1.70691    0.00000
-              0.00000    0.00000    2.30977        0.00000    0.00000    2.30977
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0837  0.0000
-                                     -0.0837  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47799
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.69985   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33814    -0.99704
-                               V22  TOT/SRF=     0.03092    -0.01047
-                               V22M TOT/SRF=    -0.18148    -0.00031
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31901   -0.18148    0.00000       -1.16583    0.00000    0.00000
-             -0.18148   -1.38084    0.00000        0.00000   -1.53402    0.00000
-              0.00000    0.00000    2.69985        0.00000    0.00000    2.69985
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8441  0.0000
-                                     -0.8441  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.2
-
-:ETA004:                         ASYMM. ETA =     0.13638
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11641E+01
-:EFG005:                        EFG         =     2.63432   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21699     0.50203
-                               V22  TOT/SRF=     1.93169    -0.86210
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63432    0.00000    0.00000        2.63432    0.00000    0.00000
-              0.00000   -1.22907    0.00000        0.00000   -1.22907    0.00000
-              0.00000    0.00000   -1.40526        0.00000    0.00000   -1.40526
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06688
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90325   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16059     0.53941
-                               V22  TOT/SRF=     1.23318    -0.95301
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90325    0.00000    0.00000        1.90325    0.00000    0.00000
-              0.00000   -0.56311    0.00000        0.00000   -0.56311    0.00000
-              0.00000    0.00000   -1.34014        0.00000    0.00000   -1.34014
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40826
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77939   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21845     0.48675
-                               V22  TOT/SRF=     2.07592    -0.88583
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77939    0.00000    0.00000        2.77939    0.00000    0.00000
-              0.00000   -1.37245    0.00000        0.00000   -1.37245    0.00000
-              0.00000    0.00000   -1.40694        0.00000    0.00000   -1.40694
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01241
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91618   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30506     0.50419
-                               V22  TOT/SRF=     2.16270    -0.84690
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91618    0.00000    0.00000        2.91618    0.00000    0.00000
-              0.00000   -1.40922    0.00000        0.00000   -1.40922    0.00000
-              0.00000    0.00000   -1.50696        0.00000    0.00000   -1.50696
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03351
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66292   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09735     0.50150
-                               V22  TOT/SRF=     2.02936    -0.86354
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66292    0.00000    0.00000        2.66292    0.00000    0.00000
-              0.00000   -1.39581    0.00000        0.00000   -1.39581    0.00000
-              0.00000    0.00000   -1.26711        0.00000    0.00000   -1.26711
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04833
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81702   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22283     0.49598
-                               V22  TOT/SRF=     2.11102    -0.85693
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81702    0.00000    0.00000        2.81702    0.00000    0.00000
-              0.00000   -1.40502    0.00000        0.00000   -1.40502    0.00000
-              0.00000    0.00000   -1.41201        0.00000    0.00000   -1.41201
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90269   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29124     0.48536
-                               V22  TOT/SRF=     2.15719    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90269    0.00000    0.00000        2.90269    0.00000    0.00000
-              0.00000   -1.41170    0.00000        0.00000   -1.41170    0.00000
-              0.00000    0.00000   -1.49099        0.00000    0.00000   -1.49099
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02732
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61232   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26234    -1.00634
-                               V22  TOT/SRF=     0.02303     0.01017
-                               V22M TOT/SRF=    -0.04281     0.00485
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28313   -0.04281    0.00000       -1.25755    0.00000    0.00000
-             -0.04281   -1.32919    0.00000        0.00000   -1.35477    0.00000
-              0.00000    0.00000    2.61232        0.00000    0.00000    2.61232
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5975  0.0000
-                                     -0.5975  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03721
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11490E+01
-:EFG013:                        EFG         =     2.38463   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06515    -1.02362
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19232    0.00000    0.00000       -1.19232    0.00000    0.00000
-              0.00000   -1.19232    0.00000        0.00000   -1.19232    0.00000
-              0.00000    0.00000    2.38463        0.00000    0.00000    2.38463
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    189.258008100      0.000000000      0.000000000   -189.258008100
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.470954789    -52.844820799    -16.865697137      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.423008511     35.380592998     14.984699602      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.910501532     -4.403542325    -17.360728099      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.211286988      0.000000000      0.000000000      9.211286988
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.178120651      0.000000000      0.000000000     48.178120651
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.000208487      0.000000000      0.000000000     -4.000208487
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.241736408      0.000000000      0.000000000    -15.241736408
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.381317336      0.000000000      0.000000000     11.381317336
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.029923496      0.000000000      0.000000000      1.029923496
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.320773274      0.000000000      0.000000000      6.320773274
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.621586634      5.132631729      6.927326152      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707907E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8707907E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903564E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7903564E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907516E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907516E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866931E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866931E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894202E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894202E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146633E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146633E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893031E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893031E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884173E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884173E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912433E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912433E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889988E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889988E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887296E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887296E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955360E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955360E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977399E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977399E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20264604   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69373   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83355  -2.69373  -1.13982 v5,v5c,v5x  -0.00894   0.12968  -0.13862
-:VZERY:v0,v0c,v0x  -0.17543   0.00000  -0.17543 v5,v5c,v5x  -0.17543   0.00000  -0.17543
-:VZERX:v0,v0c,v0x  -0.27552  -0.08303  -0.19249 v5,v5c,v5x  -0.12032   0.04147  -0.16179
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1790
-             APW+lo
-:E1_0001: E( 1)=   -0.6460
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2760
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7210
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4050
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7050
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642759   -1.6011606   -1.6011606   -1.5965177   -1.5965177
-:EIG00006:      -1.5954858   -1.5630897   -1.4624919   -1.4616629   -1.4616629
-:EIG00011:      -1.4551704   -1.4551704   -1.4313758   -1.3947954   -1.3947954
-:EIG00016:      -1.3932435   -1.3868291   -1.3868291   -1.3284532   -1.2344352
-:EIG00021:      -1.2327852   -1.2327852   -1.2292521   -1.2292521   -1.1866140
-:EIG00026:      -1.1573382   -1.1571187   -1.1571187   -1.1371046   -1.1371046
-:EIG00031:      -1.0990682   -1.0580248   -1.0569644   -1.0569644   -1.0364818
-:EIG00036:      -1.0364818   -0.9592025   -0.8805062   -0.8805062   -0.8804463
-:EIG00041:      -0.8739531   -0.8739531   -0.8673573   -0.8658512   -0.8632014
-:EIG00046:      -0.8632014   -0.8283309   -0.8283309   -0.7742164   -0.7624610
- 
-:EIG00051:      -0.7587185   -0.7568786   -0.7568786   -0.7294356   -0.7294356
-:EIG00056:      -0.7132573   -0.6844158   -0.6844158   -0.6806274   -0.6806274
-:EIG00061:      -0.6803845   -0.6698855   -0.6688757   -0.6688757   -0.6653692
-:EIG00066:      -0.6653692   -0.6652893   -0.6650310   -0.6626230   -0.6626230
-:EIG00071:      -0.6467792   -0.5840247   -0.5840247   -0.5427251   -0.5361037
-:EIG00076:      -0.5361037   -0.5323491   -0.5256755   -0.5245096   -0.5245096
-:EIG00081:      -0.5217755   -0.5217755   -0.5119709   -0.4978971   -0.4566984
-:EIG00086:      -0.4566984   -0.4563029   -0.4548979   -0.4548979   -0.4335522
-:EIG00091:      -0.4335522   -0.3957521   -0.3075713   -0.3075713   -0.3072719
-:EIG00096:      -0.3058251   -0.3058251   -0.2210914   -0.1935619   -0.1935619
- 
-:EIG00101:      -0.1000997   -0.0985760   -0.0985760   -0.0907990   -0.0907990
-:EIG00106:      -0.0374446    0.0420574    0.0420574    0.0468496    0.0489929
-:EIG00111:       0.0524859    0.0524859    0.1020301    0.1090223    0.1094028
-:EIG00116:       0.1411486    0.1411486    0.1411565    0.1441359    0.1441359
-:EIG00121:       0.1535228    0.1722668    0.1792897    0.1792897    0.1855385
-:EIG00126:       0.1855385    0.1888181    0.1979457    0.1984712    0.1984712
-:EIG00131:       0.2001783    0.2001783    0.2012823    0.2043429    0.2064852
-:EIG00136:       0.2064852    0.2067351    0.2067351    0.2088431    0.2134170
-:EIG00141:       0.2823272    0.2831368    0.2846528    0.2846528    0.2851085
-:EIG00146:       0.2851085    0.3071015    0.3078475    0.3078475    0.3099413
- 
-:EIG00151:       0.3099413    0.3130789    0.3251411    0.3307966    0.3314012
-:EIG00156:       0.3314012    0.3332666    0.3332666    0.3383506    0.3393381
-:EIG00161:       0.3393381    0.3402340    0.3431312    0.3465750    0.3465750
-:EIG00166:       0.3669581    0.3872851    0.3893875    0.3893875    0.3894179
-:EIG00171:       0.3898015    0.3898015    0.3929494    0.3996086    0.3996086
-:EIG00176:       0.4008324    0.4008324    0.4013695    0.4022820    0.4059392
-:EIG00181:       0.4059392    0.4064776    0.4100413    0.4100413    0.4247952
-:EIG00186:       0.4263470    0.4263470    0.4281499    0.4281499    0.4285954
-:EIG00191:       0.4338386    0.4338386    0.4344412    0.4344412    0.4348552
-:EIG00196:       0.4389585    0.4419970    0.4500846    0.4500846    0.4618750
- 
-:EIG00201:       0.4618750    0.4654626    0.4654626    0.4656465    0.4733022
-:EIG00206:       0.4733022    0.4740117    0.4740117    0.4744521    0.4746685
-:EIG00211:       0.4817352    0.4826692    0.4826692    0.4850299    0.4850299
-:EIG00216:       0.4876136    0.4876776    0.4876776    0.4880827    0.4880827
-:EIG00221:       0.4884484    0.4886883    0.4960832    0.4974023    0.4974023
-:EIG00226:       0.4989098    0.4989098    0.4992620    0.5006288    0.5006288
-:EIG00231:       0.5018084    0.5023619    0.5023619    0.5064049    0.5573134
-:EIG00236:       0.5693726    0.5714698    0.5714698    0.5718648    0.5722560
-:EIG00241:       0.5722560    0.5939158    0.5970169    0.5973261    0.5973261
-:EIG00246:       0.5987879    0.5987879    0.5997653    0.6014296    0.6014296
- 
-:EIG00251:       0.6051904    0.6051904    0.6056304    0.6067430    0.6070790
-:EIG00256:       0.6185060    0.6185060    0.6191138    0.6193540    0.6193540
-:EIG00261:       0.6193848    0.6242500    0.6264578    0.6264578    0.6307710
-:EIG00266:       0.6311907    0.6311907    0.6325357    0.6358405    0.6358405
-:EIG00271:       0.6464596    0.6473476    0.6473476    0.6509144    0.6509144
-:EIG00276:       0.6513458    0.6522654    0.6522654    0.6664786    0.6748090
-:EIG00281:       0.6748090    0.6752640    0.6752640    0.6757769    0.6761460
-:EIG00286:       0.6818574    0.6870576    0.6870576    0.6882110    0.6882110
-:EIG00291:       0.6890416    0.6895657    0.6895657    0.6921074    0.6935088
-:EIG00296:       0.6935088    0.6957156    0.7000660    0.7002057    0.7007518
- 
-:EIG00301:       0.7012409    0.7012409    0.7022272    0.7022272    0.7060796
-:EIG00306:       0.7124685    0.7132671    0.7132671    0.7143648    0.7143648
-:EIG00311:       0.7144558    0.7173484    0.7173484    0.7176840    0.7181044
-:EIG00316:       0.7181044    0.7185480    0.7185480    0.7247371    0.7671062
-:EIG00321:       0.7678563    0.7678563    0.7687607    0.7691549    0.7691549
-:EIG00326:       0.7748081    0.7752193    0.7768887    0.7768887    0.7781713
-:EIG00331:       0.7781713    0.7785070    0.7853631    0.7870324    0.7877437
-:EIG00336:       0.7877437    0.7878390    0.7878390    0.7885878    0.7885878
-:EIG00341:       0.7888555    0.7894414    0.7894985    0.7894985    0.8000397
-:EIG00346:       0.8077559    0.8081221    0.8081221    0.8087026    0.8087026
- 
-:EIG00351:       0.8097766    0.8097766    0.8102199    0.8104218    0.8116186
-:EIG00356:       0.8116186    0.8146968    0.8146968    0.8367388    0.8550488
-:EIG00361:       0.8588110    0.8588110    0.8626920    0.8626920    0.8632056
-:EIG00366:       0.8633806    0.8635348    0.8635348    0.8650389    0.8650389
-:EIG00371:       0.8691065    0.8691065    0.8694018    0.8719410    0.8758267
-:EIG00376:       0.8758267    0.8768169    0.8768169    0.8779495    0.8779601
-:EIG00381:       0.8782487    0.8801398    0.8806172    0.8806172    0.8823658
-:EIG00386:       0.8825666    0.8825666    0.9020130    0.9020130    0.9027116
-:EIG00391:       0.9027116    0.9031095    0.9031095    0.9038229    0.9039318
-:EIG00396:       0.9045632    0.9052759    0.9052759    0.9077627    0.9078010
- 
-:EIG00401:       0.9088363    0.9088363    0.9109635    0.9109635    0.9115917
-:EIG00406:       0.9208676    0.9208676    0.9225009    0.9276761    0.9276761
-:EIG00411:       0.9286918    0.9290397    0.9290397    0.9514846    0.9575629
-:EIG00416:       0.9575629    0.9583475    0.9583632    0.9587605    0.9587605
-:EIG00421:       0.9604062    0.9604062    0.9632267    0.9699392    0.9699392
-:EIG00426:       0.9802246    0.9804202    0.9804202    0.9810195    0.9833227
-:EIG00431:       0.9833227    0.9936354    0.9954567    0.9962918    0.9962918
-:EIG00436:       0.9964114    0.9974908    0.9974908    0.9981794    0.9995408
-:EIG00441:       0.9995408    1.0017708    1.0017708    1.0039513    1.0114001
-:EIG00446:       1.0114001    1.0115409    1.0134136    1.0134136    1.0164100
- 
-:EIG00451:       1.0221500    1.0221500    1.0240091    1.0273306    1.0327608
-:EIG00456:       1.0327608    1.0334110    1.0334110    1.0352896    1.0352896
-:EIG00461:       1.0358857    1.0374081    1.0376765    1.0411879    1.0411879
-:EIG00466:       1.0466164    1.0466164    1.0497842    1.0580139    1.0609992
-:EIG00471:       1.0611778    1.0611778    1.0623427    1.0623427    1.0643311
-:EIG00476:       1.0643578    1.0643578    1.0713492    1.0713492    1.0804700
-:EIG00481:       1.0975433    1.1298062    1.1298755    1.1298755    1.1340348
-:EIG00486:       1.1340348    1.1494356    1.1527214    1.1527214    1.1557692
-:EIG00491:       1.1563543    1.1563543    1.1572440    1.1585578    1.1585578
-:EIG00496:       1.1594311    1.1594311    1.1665412    1.1756249    1.1822332
- 
-:EIG00501:       1.1841311    1.1841311    1.1846725    1.1850100    1.1850100
-:EIG00506:       1.1889318    1.1936916    1.1997693    1.1997693    1.2016604
-:EIG00511:       1.2041077    1.2041077    1.2081454    1.2081454    1.2093098
-:EIG00516:       1.2093098    1.2095328    1.2119371    1.2124845    1.2132726
-:EIG00521:       1.2132726    1.2146719    1.2146759    1.2146759    1.2151007
-:EIG00526:       1.2151007    1.2165360    1.2165360    1.2186703    1.2231597
-:EIG00531:       1.2231597    1.2237290    1.2238784    1.2272821    1.2273792
-:EIG00536:       1.2273792    1.2286890    1.2286890    1.2312166    1.2378548
-:EIG00541:       1.2378548    1.2392605    1.2403985    1.2403985    1.2404166
-:EIG00546:       1.2405249    1.2411079    1.2411079    1.2412891    1.2412891
- 
-:EIG00551:       1.2417265    1.2432301    1.2433939    1.2433939    1.2508653
-:EIG00556:       1.2508653    1.2546378    1.2591821    1.2714491    1.2714491
-:EIG00561:       1.2730467    1.2740264    1.2740264    1.2777569    1.2779873
-:EIG00566:       1.2779873    1.2800057    1.2808602    1.2808602    1.2823104
-:EIG00571:       1.2952401    1.2961657    1.2979226    1.2979226    1.2999393
-:EIG00576:       1.2999393    1.3016707    1.3016707    1.3043167    1.3155045
-:EIG00581:       1.3160000    1.3160000    1.3171407    1.3197376    1.3197376
-:EIG00586:       1.3226515    1.3226515    1.3243121    1.3243121    1.3250382
-:EIG00591:       1.3262972    1.3271099    1.3271099    1.3311854    1.3341612
-:EIG00596:       1.3362023    1.3362023    1.3482007    1.3482214    1.3482214
- 
-:EIG00601:       1.3483204    1.3488664    1.3488664    1.3497484    1.3497484
-:EIG00606:       1.3501883    1.3501883    1.3508705    1.3508705    1.3513791
-:EIG00611:       1.3584742    1.3584742    1.3591303    1.3607630    1.3623004
-:EIG00616:       1.3623004    1.3632167    1.3645745    1.3708878    1.3708878
-:EIG00621:       1.3711539    1.3721006    1.3721006    1.3734052    1.3734052
-:EIG00626:       1.3742627    1.3760588    1.3760588    1.3763596    1.3770772
-:EIG00631:       1.3784118    1.3784118    1.3794112    1.3818908    1.3820124
-:EIG00636:       1.3820124    1.3841925    1.3841925    1.3846668    1.3848569
-:EIG00641:       1.3848569    1.3848685    1.3848685    1.3850588    1.3908005
-:EIG00646:       1.3963904    1.3963904    1.3969582    1.4167148    1.4171551
- 
-:EIG00651:       1.4171551    1.4173756    1.4200757    1.4264761    1.4264761
-:EIG00656:       1.4273911    1.4273911    1.4320698    1.4320698    1.4327570
-:EIG00661:       1.4346867    1.4346867    1.4353551    1.4353551    1.4357441
-:EIG00666:       1.4369916    1.4374913    1.4422706    1.4445078    1.4445078
-:EIG00671:       1.4477499    1.4510029    1.4510029    1.4516545    1.4516545
-:EIG00676:       1.4527788    1.4531388    1.4531388    1.4619033    1.4619033
-:EIG00681:       1.4630350    1.4651359    1.4697821    1.4697821    1.4720553
-:EIG00686:       1.4736225    1.4736225    1.4739948    1.4739948    1.4743442
-:EIG00691:       1.4754521    1.4801486    1.4801486    1.4807926    1.4901573
-:EIG00696:       1.4905051    1.4905051    1.4925442    1.4925442    1.4963394
- 
-:EIG00701:       1.4963394    1.4964433    1.4988319    1.5022549    1.5022549
-:EIG00706:       1.5042750    1.5042750    1.5044906    1.5052519    1.5057230
-:EIG00711:       1.5057230    1.5067630    1.5068215    1.5068215    1.5072397
-:EIG00716:       1.5072397    1.5073185    1.5246627    1.5246627    1.5257611
-:EIG00721:       1.5262546    1.5263440    1.5263440    1.5277499    1.5277499
-:EIG00726:       1.5305764    1.5416482    1.5416482    1.5427488    1.5474718
-:EIG00731:       1.5551552    1.5551552    1.5554770    1.5569440    1.5569440
-:EIG00736:       1.5585192    1.5593202    1.5692797    1.5692797    1.5725529
-:EIG00741:       1.5725529    1.5748696    1.5748696    1.5762169    1.5769463
-:EIG00746:       1.5769463    1.5771343    1.5776342    1.5776342    1.5776421
- 
-:EIG00751:       1.5820287    1.5832840    1.5846137    1.5846514    1.5846514
-:EIG00756:       1.5860875    1.5860875    1.5887489    1.5969017    1.6007304
-:EIG00761:       1.6007304    1.6037769    1.6037769    1.6040869    1.6051617
-:EIG00766:       1.6051617    1.6051687    1.6066275    1.6092088    1.6092088
-:EIG00771:       1.6098260    1.6098260    1.6108452    1.6167776    1.6183898
-:EIG00776:       1.6183898    1.6292354    1.6348751    1.6348751    1.6395056
-:EIG00781:       1.6395056    1.6399822    1.6405076    1.6425731    1.6425731
-:EIG00786:       1.6482515    1.6482515    1.6484069    1.6490726    1.6505677
-:EIG00791:       1.6505677    1.6513368    1.6516041    1.6516041    1.6528944
-:EIG00796:       1.6534347    1.6534347    1.6538909    1.6538909    1.6554717
- 
-:EIG00801:       1.6592995    1.6600602    1.6600602    1.6615908    1.6615908
-:EIG00806:       1.6624899    1.6626679    1.6626679    1.6630876    1.6640938
-:EIG00811:       1.6640938    1.6648196    1.6648979    1.6648979    1.6679708
-:EIG00816:       1.6718909    1.6767699    1.6767699    1.6790925    1.6924035
-:EIG00821:       1.6972686    1.6976975    1.6976975    1.6981301    1.6981301
-:EIG00826:       1.6992612    1.6992612    1.7017405    1.7017405    1.7033048
-:EIG00831:       1.7049232    1.7241229    1.7256542    1.7256542    1.7259701
-:EIG00836:       1.7259701    1.7297855    1.7389966    1.7555507    1.7555507
-:EIG00841:       1.7557287    1.7563363    1.7563363    1.7578209    1.7578209
-:EIG00846:       1.7582257    1.7596327    1.7596327    1.7606457    1.7606457
- 
-:EIG00851:       1.7611781    1.7637178    1.7686809    1.7686809    1.7707059
-:EIG00856:       1.7716746    1.7716746    1.7746295    1.7760573    1.7760573
-:EIG00861:       1.7810862    1.7862553    1.7867528    1.7870915    1.7870915
-:EIG00866:       1.7871278    1.7871278    1.7881056    1.7888335    1.7888335
-:EIG00871:       1.7889600    1.7889600    1.7894073    1.7904263    1.7904263
-:EIG00876:       1.7943402    1.7943402    1.7952802    1.7952802    1.7967019
-:EIG00881:       1.7973460    1.8006413    1.8015484    1.8015484    1.8076062
-:EIG00886:       1.8122245    1.8288859    1.8289813    1.8289813    1.8297488
-:EIG00891:       1.8297488    1.8331935    1.8372147    1.8372147    1.8378476
-:EIG00896:       1.8392956    1.8392956    1.8448372    1.8448372    1.8455008
- 
-:EIG00901:       1.8490721    1.8527300    1.8527300    1.8586343    1.8623903
-:EIG00906:       1.8623903    1.8682088    1.8682088    1.8709840    1.8716694
-:EIG00911:       1.8716708    1.8716708    1.8728201    1.8728201    1.8815047
-:EIG00916:       1.8866665    1.8866665    1.8893836    1.8895220    1.8895220
-:EIG00921:       1.8940463    1.8961231    1.8961231    1.9016385    1.9016385
-:EIG00926:       1.9030037    1.9037892    1.9040369    1.9040369    1.9040859
-:EIG00931:       1.9040859    1.9053591    1.9065900    1.9112867    1.9112867
-:EIG00936:       1.9113413    1.9215892    1.9215892    1.9242350    1.9250588
-:EIG00941:       1.9251118    1.9251118    1.9256062    1.9256062    1.9279976
-:EIG00946:       1.9279976    1.9286589    1.9312890    1.9395596    1.9395596
- 
-:EIG00951:       1.9396136    1.9409544    1.9409544    1.9446573    1.9446573
-:EIG00956:       1.9460510    1.9472471    1.9472471    1.9474108    1.9490257
-:EIG00961:       1.9528789    1.9528789    1.9537955    1.9540816    1.9540816
-:EIG00966:       1.9562073    1.9562936    1.9562936    1.9574791    1.9576648
-:EIG00971:       1.9577853    1.9577853    1.9611478    1.9625605    1.9637089
-:EIG00976:       1.9637089    1.9655295    1.9658850    1.9658850    1.9678779
-:EIG00981:       1.9683732    1.9683732    1.9697086    1.9701639    1.9701639
-:EIG00986:       1.9706164    1.9713139    1.9713139    1.9741594    1.9741594
-:EIG00991:       1.9747927    1.9747927    1.9766320    1.9766320    1.9767542
-:EIG00996:       1.9818269    1.9819773    1.9889191    1.9889191    1.9921006
- 
-:EIG01001:       1.9962899    1.9962899    1.9978937    1.9978937    2.0090037
-:EIG01006:       2.0090037    2.0092128    2.0093205    2.0185442    2.0218924
-:EIG01011:       2.0218924    2.0224995    2.0228656    2.0231201    2.0231201
-:EIG01016:       2.0238085    2.0247181    2.0247181    2.0264554    2.0264554
-:EIG01021:       2.0351346    2.0452713    2.0452713    2.0466567    2.0476145
-:EIG01026:       2.0477236    2.0477236    2.0481286    2.0486429    2.0487039
-:EIG01031:       2.0487039    2.0507709    2.0507709    2.0517064    2.0530233
-:EIG01036:       2.0530233    2.0546031    2.0546031    2.0588264    2.0588264
-:EIG01041:       2.0589362    2.0613238    2.0613485    2.0613485    2.0627070
-:EIG01046:       2.0627070    2.0644619    2.0650659    2.0651010    2.0651010
- 
-:EIG01051:       2.0715681    2.0725155    2.0725155    2.0740521    2.0742915
-:EIG01056:       2.0742915    2.0923330    2.0935913    2.0935913    2.0971301
-:EIG01061:       2.0993635    2.0993635    2.1067768    2.1085485    2.1085485
-:EIG01066:       2.1093807    2.1102632    2.1102632    2.1104535    2.1111397
-:EIG01071:       2.1117212    2.1117212    2.1158631    2.1158631    2.1167025
-:EIG01076:       2.1171162    2.1171162    2.1175194    2.1175194    2.1181653
-:EIG01081:       2.1216370    2.1218933    2.1218933    2.1228867    2.1228867
-:EIG01086:       2.1234262    2.1277691    2.1400519    2.1400519    2.1504888
-:EIG01091:       2.1504888    2.1510584    2.1520439    2.1520439    2.1536209
-:EIG01096:       2.1539418    2.1539649    2.1569077    2.1569077    2.1589753
- 
-:EIG01101:       2.1589753    2.1598376    2.1621988    2.1621988    2.1627368
-:EIG01106:       2.1627817    2.1627817    2.1632991    2.1632991    2.1635225
-:EIG01111:       2.1637294    2.1650953    2.1650953    2.1656978    2.1656978
-:EIG01116:       2.1702130    2.1702807    2.1704037    2.1704037    2.1705134
-:EIG01121:       2.1723207    2.1723207    2.1757728    2.1763681    2.1763681
-:EIG01126:       2.1820925    2.1842889    2.1842889    2.1849412    2.1857632
-:EIG01131:       2.1859680    2.1864000    2.1864000    2.1864579    2.1864579
-:EIG01136:       2.1871980    2.1871980    2.1878954    2.1878954    2.1903837
-:EIG01141:       2.1910736    2.1931049    2.1931049    2.1981303    2.2000514
-:EIG01146:       2.2003523    2.2003523    2.2018040    2.2018040    2.2023478
- 
-:EIG01151:       2.2068356    2.2079181    2.2079181    2.2086937    2.2088675
-:EIG01156:       2.2088675    2.2091841    2.2091841    2.2100117    2.2100117
-:EIG01161:       2.2101424    2.2111547    2.2118933    2.2118933    2.2120877
-:EIG01166:       2.2127369    2.2138009    2.2138009    2.2149352    2.2168205
-:EIG01171:       2.2168205    2.2169921    2.2183828    2.2183828    2.2201436
-:EIG01176:       2.2203607    2.2203607    2.2207059    2.2207059    2.2211170
-:EIG01181:       2.2216732    2.2216732    2.2223551    2.2223551    2.2232104
-:EIG01186:       2.2247141    2.2253080    2.2253080    2.2286791    2.2307943
-:EIG01191:       2.2431829    2.2433365    2.2433365    2.2434780    2.2434780
-:EIG01196:       2.2446973    2.2448592    2.2448592    2.2491317    2.2491317
- 
-:EIG01201:       2.2500437    2.2527345    2.2527345    2.2545211    2.2558469
-:EIG01206:       2.2558469    2.2566874    2.2577338    2.2604427    2.2604427
-:EIG01211:       2.2718149    2.2718149    2.2723601    2.2739491    2.2739491
-:EIG01216:       2.2751701    2.2932280    2.3049763    2.3049763    2.3067126
-:EIG01221:       2.3104069    2.3104069    2.3370048    2.3411012    2.3411012
-:EIG01226:       2.3436482    2.3436482    2.3443333    2.3465567    2.3486247
-:EIG01231:       2.3490005    2.3490005    2.3511542    2.3512187    2.3512187
-:EIG01236:       2.3547446    2.3560363    2.3560363    2.3565726    2.3565726
-:EIG01241:       2.3611136    2.3789586    2.3789586    2.3793812    2.3810311
-:EIG01246:       2.3810311    2.3868646    2.3945604    2.3948239    2.3948239
- 
-:EIG01251:       2.3955431    2.3955431    2.3970224    2.3970224    2.3983061
-:EIG01256:       2.3985343    2.3989225    2.3992319    2.3992319    2.3997748
-:EIG01261:       2.3998612    2.3998612    2.4021765    2.4021765    2.4046194
-:EIG01266:       2.4046194    2.4100507    2.4100507    2.4101349    2.4127985
-:EIG01271:       2.4130602    2.4130602    2.4133189    2.4135320    2.4135320
-:EIG01276:       2.4143641    2.4161157    2.4161157    2.4165872    2.4178314
-:EIG01281:       2.4180004    2.4180004    2.4186628    2.4186628    2.4199190
-:EIG01286:       2.4199190    2.4203926    2.4208944    2.4208944    2.4216659
-:EIG01291:       2.4216659    2.4232316    2.4243846    2.4279170    2.4279170
-:EIG01296:       2.4319055    2.4360555    2.4400351    2.4403422    2.4403422
- 
-:EIG01301:       2.4411417    2.4423189    2.4423189    2.4424673    2.4424673
-:EIG01306:       2.4433090    2.4433090    2.4453350    2.4510331    2.4510331
-:EIG01311:       2.4521927    2.4524166    2.4524166    2.4542509    2.4559352
-:EIG01316:       2.4559352    2.4607551    2.4620325    2.4620742    2.4620742
-:EIG01321:       2.4672868    2.4679559    2.4679559    2.4690330    2.4690330
-:EIG01326:       2.4696845    2.4713381    2.4713381    2.4726052    2.4729859
-:EIG01331:       2.4729859    2.4751934    2.4751934    2.4781240    2.4804799
-:EIG01336:       2.4830615    2.4830615    2.4838960    2.4889513    2.4906540
-:EIG01341:       2.4906540    2.4912518    2.4912518    2.4971722
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454898   -0.398947  2.00000000
-:BAN00090:  90   -0.437564   -0.396892  2.00000000
-:BAN00091:  91   -0.433552   -0.390956  2.00000000
-:BAN00092:  92   -0.395752   -0.369702  2.00000000
-:BAN00093:  93   -0.383145   -0.307571  2.00000000
-:BAN00094:  94   -0.382645   -0.307571  2.00000000
-:BAN00095:  95   -0.375961   -0.307272  2.00000000
-:BAN00096:  96   -0.340196   -0.299915  2.00000000
-:BAN00097:  97   -0.305825   -0.268475  2.00000000
-:BAN00098:  98   -0.221774   -0.204812  1.89900698
-:BAN00099:  99   -0.205326   -0.193562  0.10099302
-:BAN00100: 100   -0.197740   -0.193562  0.00000000
-:BAN00101: 101   -0.156421   -0.100100  0.00000000
-:BAN00102: 102   -0.099445   -0.071657  0.00000000
-:BAN00103: 103   -0.098576   -0.058633  0.00000000
-:BAN00104: 104   -0.090799   -0.043047  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2052822532
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.828157
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1748    1.1462 -0.6431    0.0208 -0.8145    0.0030 -0.8276
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45229    -5.10181     4.64951       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970099
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2799    1.2893 -0.7361    0.0303 -0.7446    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53570    -0.50798    -2.55061     4.08629       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970597
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7287    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48392    -0.12203    -2.64818     4.13209       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981023
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21184    -0.19205    -2.30304     4.51488       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980938
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7569    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46486    -2.13427    -2.33058       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992221
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2663    1.3106 -0.7132    0.0309 -0.7649    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83872    -1.51977    -2.31897       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987341
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61800    -2.31744    -2.30056       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982027
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72901    -2.29399    -2.43502       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.982983
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49733    -2.31469    -2.18267       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983661
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3421 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62988    -2.31010    -2.31980       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982658
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71168    -2.32200    -2.38968       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984869
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7524    0.0042 -0.8478
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21620    -0.05213    -2.23996     4.45618       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986194
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2591    1.3071 -0.7061    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.245600      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.883061724
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.589721626      0.000000000      0.000000000    163.589721626
-
-:1S 001: 1S                 -19.801671768 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.327230086      2.236950424     21.209592074      0.000000000
-
-:1S 002: 1S                 -19.739771871 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.587225011    -35.339280159     -4.193550033      0.000000000
-
-:1S 003: 1S                 -19.734696026 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.733518389     -0.967489626     13.699397474      0.000000000
-
-:1S 004: 1S                 -19.721547695 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.180106470      0.000000000      0.000000000     -5.180106470
-
-:1S 005: 1S                 -19.719918164 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.675131569      0.000000000      0.000000000    -13.675131569
-
-:1S 006: 1S                 -19.705260634 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.324114158      0.000000000      0.000000000      1.324114158
-
-:1S 007: 1S                 -19.720645567 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.253172070      0.000000000      0.000000000      6.253172070
-
-:1S 008: 1S                 -19.714720051 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.574227112      0.000000000      0.000000000     -6.574227112
-
-:1S 009: 1S                 -19.718055306 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.340283329      0.000000000      0.000000000     -0.340283329
-
-:1S 010: 1S                 -19.718100851 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.485852520      0.000000000      0.000000000     -4.485852520
-
-:1S 011: 1S                 -19.711733884 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.291465033     -3.265899483     -4.163352347      0.000000000
-
-:1S 012: 1S                 -19.710573286 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700836450 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.778367        0.000000      122.811091      127.589458
-:RTO002:   2        4.611258        0.000000      122.765187      127.376445
-:RTO003:   3        4.610190        0.000000      122.763697      127.373886
-:RTO004:   4        4.607476        0.000000      122.759048      127.366524
-:RTO005:   5        4.605629        0.000000      122.758795      127.364424
-:RTO006:   6        4.606396        0.000000      122.752315      127.358711
-:RTO007:   7        4.610186        0.000000      122.755732      127.365918
-:RTO008:   8        4.610602        0.000000      122.758569      127.369172
-:RTO009:   9        4.604245        0.000000      122.757795      127.362040
-:RTO010:  10        4.607990        0.000000      122.757664      127.365654
-:RTO011:  11        4.610077        0.000000      122.758176      127.368254
-:RTO012:  12        4.601865        0.000000      122.756918      127.358783
-:RTO013:  13        4.590445        0.000000      122.756825      127.347270
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4143322
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8279164
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698531
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703506
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807764
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9806927
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9919741
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9870950
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817809
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827381
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834144
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824119
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846226
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859473
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4340127
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216664
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692840
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704374
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808047
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813067
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928258
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872329
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819326
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834371
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835552
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825571
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853824
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869950
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0075208
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006762
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001760
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000571
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007396
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0010234
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001613
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001754
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008362
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001633
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001677
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0009080
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0012520
-
-:DIS  :  CHARGE DISTANCE       ( 0.0075208 for atom    1 spin 1)      0.0009085
-:BIG check (qbig,qrms,qtot)    0.251D-02   0.138D-02   0.909D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          37        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70132 DISTAN  1.144E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33950 DISTAN  3.896E-02 % 
- Step History
- 1  1.5665E-01  9.5541E-01  3.6540E-03  1.0000E+00
- 2  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 3  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 4  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 5  1.6320E-01  1.0084E+00  2.0776E-03  1.0000E+00
- 6  1.6452E-01  1.0097E+00  1.7583E-03  1.0000E+00
- 7  1.6436E-01  9.8742E-01  1.4061E-03  1.0000E+00
- 8  1.6532E-01  9.8742E-01  3.3945E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   29
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.971302E+00   0.000000E+00   2.875230E-02   7.992106E+00   9.956154E+00   0.000000E+00
-   2   1.279191E-03   0.000000E+00   6.319277E-01   5.739517E-03   1.148608E-02   0.000000E+00
-   3   2.625263E-04   0.000000E+00   6.200633E-01   1.832314E-03   4.660142E-03   0.000000E+00
-   4   6.691448E-05   0.000000E+00   6.168223E-01   3.199696E-04   6.085340E-04   0.000000E+00
-   5   1.339767E-06   0.000000E+00   1.781831E-02   2.522999E-06   3.075930E-06   0.000000E+00
-   6   3.853020E-08   0.000000E+00   1.885342E-02   1.013843E-07   1.000547E-07   0.000000E+00
-   7   3.640447E-09   0.000000E+00   2.020277E-02   2.447488E-08   8.526894E-10   0.000000E+00
-   8   1.674036E-10   0.000000E+00   1.847195E-02   6.045399E-10   3.716409E-08   0.000000E+00
- 
-:INFO : <Y>/<S>   0.222D+01  0.405D+01
-:INFO :   Ratio Explained   1.312E-07
-Expected diagonalization  2.5000E-04  2.5000E-04
-:INFO :  Singular value   1.022E+01 Weight   1.000E+00 Projections   1.497E-02 -2.618E-02
-:INFO :  Singular value   1.432E-02 Weight   9.997E-01 Projections   5.530E-04  1.700E-02
-:INFO :  Singular value   3.652E-03 Weight   9.953E-01 Projections  -1.910E-03  9.967E-03
-:INFO :  Singular value   6.070E-04 Weight   8.550E-01 Projections   2.354E-03 -2.022E-03
-:INFO :  Singular value   3.102E-06 Weight   1.540E-04 Projections   1.446E-02 -1.577E-06
-:INFO :  Singular value   1.072E-07 Weight   1.838E-07 Projections   1.460E-02  4.845E-09
-:INFO :  Singular value   3.443E-08 Weight   1.897E-08 Projections   1.452E-02  6.427E-09
-:INFO :  Singular value   8.513E-10 Weight   1.160E-11 Projections   1.453E-02  1.595E-11
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy     0.00  2.532E+01
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy     0.16  2.339E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.159D+00  0.200D+00  0.150D+03  0.159D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.081 PRED 0.003 NEXT 0.001 COND 1.28E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.86
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.719E-03 |PRATT|= 5.239E-02 ANGLE=  31.9 DEGREES
-:DIRQ :  |MSR1|= 1.866E-03 |PRATT|= 5.237E-02 ANGLE=  33.2 DEGREES
-:DIR  :  |MSR1|= 2.537E-03 |PRATT|= 7.407E-02 ANGLE=  32.6 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.159  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336017
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217208
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693024
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704443
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808124
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813064
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928200
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872407
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819415
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834338
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835638
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825611
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853815
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869901
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22708455
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.668          0.000          0.000        -25.668 partial forces
-:FOR002:   2.ATOM         50.794        -50.608          4.344          0.000 partial forces
-:FOR003:   3.ATOM         10.791          0.041         10.791          0.000 partial forces
-:FOR004:   4.ATOM          6.500         -5.371         -3.661          0.000 partial forces
-:FOR005:   5.ATOM          4.031          0.000          0.000          4.031 partial forces
-:FOR006:   6.ATOM         34.503          0.000          0.000         34.503 partial forces
-:FOR007:   7.ATOM          2.676          0.000          0.000         -2.676 partial forces
-:FOR008:   8.ATOM          8.989          0.000          0.000         -8.989 partial forces
-:FOR009:   9.ATOM          4.807          0.000          0.000          4.807 partial forces
-:FOR010:  10.ATOM          0.690          0.000          0.000          0.690 partial forces
-:FOR011:  11.ATOM          1.835          0.000          0.000          1.835 partial forces
-:FOR012:  12.ATOM          3.335          1.867          2.764          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.834         22.229          0.000 partial forces
-:FCA002:   2.ATOM                       -50.608          4.344          0.000 partial forces
-:FCA003:   3.ATOM                         0.041         10.791          0.000 partial forces
-:FCA004:   4.ATOM                        -5.371         -3.661          0.000 partial forces
-:FCA005:   5.ATOM                         2.016          3.491          0.000 partial forces
-:FCA006:   6.ATOM                        17.251         29.880          0.000 partial forces
-:FCA007:   7.ATOM                        -2.676          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.494         -7.784          0.000 partial forces
-:FCA009:   9.ATOM                         4.807          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.345          0.597          0.000 partial forces
-:FCA011:  11.ATOM                         1.835          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.867          2.764          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.819592105    14.819592105     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.436935168   -24.874572647     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.047703957    10.815001548     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.201933485    -6.762297368     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.327403157     4.654806314     0.000000000 partial forces
-:FGL006:   6.ATOM                19.920310034    39.840620069     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.090087562    -1.545043781     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.189550040   -10.379100080     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.550749670     2.775374835     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.398163936     0.796327872     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.118783983     1.059391991     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.155516729     3.841732170     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE039: 39. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11497E+01
-:EFG001:                        EFG         =     4.75750   *10**21  V / m**2
-                               V20  TOT/SRF=     4.12012     0.19360
-                               V22  TOT/SRF=     1.25701    -1.00287
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.12174    0.00000    0.00000       -1.12174    0.00000    0.00000
-              0.00000   -3.63576    0.00000        0.00000   -3.63576    0.00000
-              0.00000    0.00000    4.75750        0.00000    0.00000    4.75750
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.52843
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22300   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92517    -1.05263
-                               V22  TOT/SRF=     0.36906    -0.09772
-                               V22M TOT/SRF=    -0.54408    -0.04465
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74244   -0.54408    0.00000       -0.45406    0.00000    0.00000
-             -0.54408   -1.48056    0.00000        0.00000   -1.76894    0.00000
-              0.00000    0.00000    2.22300        0.00000    0.00000    2.22300
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5300  0.0000
-                                     -0.5300  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59149
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31132   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00167    -1.00570
-                               V22  TOT/SRF=     0.54327    -0.00449
-                               V22M TOT/SRF=    -0.09181     0.02150
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61239   -0.09181    0.00000       -0.60469    0.00000    0.00000
-             -0.09181   -1.69893    0.00000        0.00000   -1.70663    0.00000
-              0.00000    0.00000    2.31132        0.00000    0.00000    2.31132
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0839  0.0000
-                                     -0.0839  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47676
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70005   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33832    -0.99700
-                               V22  TOT/SRF=     0.03098    -0.01046
-                               V22M TOT/SRF=    -0.18115    -0.00028
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31905   -0.18115    0.00000       -1.16625    0.00000    0.00000
-             -0.18115   -1.38101    0.00000        0.00000   -1.53381    0.00000
-              0.00000    0.00000    2.70005        0.00000    0.00000    2.70005
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8435  0.0000
-                                     -0.8435  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13613
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63507   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21721     0.50200
-                               V22  TOT/SRF=     1.93232    -0.86203
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63507    0.00000    0.00000        2.63507    0.00000    0.00000
-              0.00000   -1.22956    0.00000        0.00000   -1.22956    0.00000
-              0.00000    0.00000   -1.40551        0.00000    0.00000   -1.40551
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06677
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90547   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16092     0.53934
-                               V22  TOT/SRF=     1.23521    -0.95279
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90547    0.00000    0.00000        1.90547    0.00000    0.00000
-              0.00000   -0.56495    0.00000        0.00000   -0.56495    0.00000
-              0.00000    0.00000   -1.34052        0.00000    0.00000   -1.34052
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40703
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77921   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21823     0.48676
-                               V22  TOT/SRF=     2.07586    -0.88582
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77921    0.00000    0.00000        2.77921    0.00000    0.00000
-              0.00000   -1.37251    0.00000        0.00000   -1.37251    0.00000
-              0.00000    0.00000   -1.40669        0.00000    0.00000   -1.40669
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01230
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91606   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30519     0.50417
-                               V22  TOT/SRF=     2.16250    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91606    0.00000    0.00000        2.91606    0.00000    0.00000
-              0.00000   -1.40895    0.00000        0.00000   -1.40895    0.00000
-              0.00000    0.00000   -1.50711        0.00000    0.00000   -1.50711
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03366
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66382   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09789     0.50145
-                               V22  TOT/SRF=     2.02995    -0.86348
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66382    0.00000    0.00000        2.66382    0.00000    0.00000
-              0.00000   -1.39608    0.00000        0.00000   -1.39608    0.00000
-              0.00000    0.00000   -1.26774        0.00000    0.00000   -1.26774
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04818
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81672   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22271     0.49599
-                               V22  TOT/SRF=     2.11079    -0.85695
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81672    0.00000    0.00000        2.81672    0.00000    0.00000
-              0.00000   -1.40486    0.00000        0.00000   -1.40486    0.00000
-              0.00000    0.00000   -1.41186        0.00000    0.00000   -1.41186
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90261   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29113     0.48537
-                               V22  TOT/SRF=     2.15717    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90261    0.00000    0.00000        2.90261    0.00000    0.00000
-              0.00000   -1.41174    0.00000        0.00000   -1.41174    0.00000
-              0.00000    0.00000   -1.49087        0.00000    0.00000   -1.49087
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02726
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61288   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26282    -1.00628
-                               V22  TOT/SRF=     0.02297     0.01016
-                               V22M TOT/SRF=    -0.04271     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28347   -0.04271    0.00000       -1.25794    0.00000    0.00000
-             -0.04271   -1.32941    0.00000        0.00000   -1.35493    0.00000
-              0.00000    0.00000    2.61288        0.00000    0.00000    2.61288
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5977  0.0000
-                                     -0.5977  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03712
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38537   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06579    -1.02355
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19268    0.00000    0.00000       -1.19268    0.00000    0.00000
-              0.00000   -1.19268    0.00000        0.00000   -1.19268    0.00000
-              0.00000    0.00000    2.38537        0.00000    0.00000    2.38537
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.623501199      0.000000000      0.000000000   -188.623501199
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.341102355    -52.776981039    -16.650161628      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.280243399     35.238823699     14.953338725      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.853652753     -4.390500114    -17.305387178      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.164501866      0.000000000      0.000000000      9.164501866
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.117816351      0.000000000      0.000000000     48.117816351
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.024582953      0.000000000      0.000000000     -4.024582953
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.309539910      0.000000000      0.000000000    -15.309539910
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.364833888      0.000000000      0.000000000     11.364833888
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.055201464      0.000000000      0.000000000      1.055201464
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.301437516      0.000000000      0.000000000      6.301437516
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.615245654      5.114170801      6.933088395      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708063E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708063E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904199E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904199E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907164E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7907164E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866909E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866909E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894082E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7894082E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146419E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146419E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893074E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893074E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884319E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884319E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912394E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912394E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889969E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889969E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887351E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887351E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955303E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955303E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977340E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977340E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.20703536   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69370   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83347  -2.69370  -1.13977 v5,v5c,v5x  -0.00885   0.12968  -0.13853
-:VZERY:v0,v0c,v0x  -0.17551   0.00000  -0.17551 v5,v5c,v5x  -0.17551   0.00000  -0.17551
-:VZERX:v0,v0c,v0x  -0.27547  -0.08304  -0.19243 v5,v5c,v5x  -0.12045   0.04148  -0.16192
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4053
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642742   -1.6011453   -1.6011453   -1.5965143   -1.5965143
-:EIG00006:      -1.5955066   -1.5630488   -1.4624820   -1.4616544   -1.4616544
-:EIG00011:      -1.4551581   -1.4551581   -1.4313803   -1.3947793   -1.3947793
-:EIG00016:      -1.3932435   -1.3868154   -1.3868154   -1.3284190   -1.2344138
-:EIG00021:      -1.2327855   -1.2327855   -1.2292329   -1.2292329   -1.1866090
-:EIG00026:      -1.1573304   -1.1571091   -1.1571091   -1.1370940   -1.1370940
-:EIG00031:      -1.0990524   -1.0580177   -1.0569522   -1.0569522   -1.0364603
-:EIG00036:      -1.0364603   -0.9591686   -0.8804926   -0.8804926   -0.8804266
-:EIG00041:      -0.8739419   -0.8739419   -0.8673637   -0.8658388   -0.8631947
-:EIG00046:      -0.8631947   -0.8283189   -0.8283189   -0.7741927   -0.7624639
- 
-:EIG00051:      -0.7587026   -0.7568599   -0.7568599   -0.7294296   -0.7294296
-:EIG00056:      -0.7132320   -0.6844094   -0.6844094   -0.6806276   -0.6806276
-:EIG00061:      -0.6804070   -0.6698493   -0.6688540   -0.6688540   -0.6653747
-:EIG00066:      -0.6653747   -0.6652941   -0.6650312   -0.6626120   -0.6626120
-:EIG00071:      -0.6467462   -0.5840164   -0.5840164   -0.5427070   -0.5360951
-:EIG00076:      -0.5360951   -0.5323472   -0.5256715   -0.5245105   -0.5245105
-:EIG00081:      -0.5217640   -0.5217640   -0.5117911   -0.4979043   -0.4566887
-:EIG00086:      -0.4566887   -0.4563121   -0.4548897   -0.4548897   -0.4335466
-:EIG00091:      -0.4335466   -0.3957307   -0.3075703   -0.3075703   -0.3072603
-:EIG00096:      -0.3058152   -0.3058152   -0.2210599   -0.1933687   -0.1933687
- 
-:EIG00101:      -0.1000901   -0.0985818   -0.0985818   -0.0907824   -0.0907824
-:EIG00106:      -0.0374346    0.0420612    0.0420612    0.0468426    0.0489775
-:EIG00111:       0.0525013    0.0525013    0.1019740    0.1090065    0.1093012
-:EIG00116:       0.1411083    0.1411352    0.1411352    0.1441378    0.1441378
-:EIG00121:       0.1535192    0.1722711    0.1792895    0.1792895    0.1855585
-:EIG00126:       0.1855585    0.1886529    0.1977026    0.1984226    0.1984226
-:EIG00131:       0.2001771    0.2001771    0.2012144    0.2039441    0.2064274
-:EIG00136:       0.2064274    0.2067500    0.2067500    0.2087113    0.2133764
-:EIG00141:       0.2819979    0.2826166    0.2845336    0.2845336    0.2851180
-:EIG00146:       0.2851180    0.3069166    0.3078113    0.3078113    0.3099299
- 
-:EIG00151:       0.3099299    0.3130420    0.3251568    0.3307940    0.3313960
-:EIG00156:       0.3313960    0.3332553    0.3332553    0.3383279    0.3393314
-:EIG00161:       0.3393314    0.3402096    0.3431192    0.3465959    0.3465959
-:EIG00166:       0.3669622    0.3870367    0.3893497    0.3893497    0.3894142
-:EIG00171:       0.3897555    0.3897555    0.3927722    0.3995532    0.3995532
-:EIG00176:       0.4007445    0.4007445    0.4010791    0.4023180    0.4059400
-:EIG00181:       0.4059400    0.4064887    0.4100354    0.4100354    0.4247972
-:EIG00186:       0.4263393    0.4263393    0.4281462    0.4281462    0.4285735
-:EIG00191:       0.4338526    0.4338526    0.4344355    0.4344355    0.4347759
-:EIG00196:       0.4389523    0.4419803    0.4501235    0.4501235    0.4618722
- 
-:EIG00201:       0.4618722    0.4654766    0.4654766    0.4656255    0.4731185
-:EIG00206:       0.4731185    0.4739187    0.4739187    0.4741254    0.4744736
-:EIG00211:       0.4811720    0.4825536    0.4825536    0.4850330    0.4850330
-:EIG00216:       0.4875642    0.4876250    0.4876250    0.4880473    0.4880473
-:EIG00221:       0.4882768    0.4885408    0.4958757    0.4973419    0.4973419
-:EIG00226:       0.4988295    0.4988295    0.4990913    0.5006006    0.5006006
-:EIG00231:       0.5017993    0.5023297    0.5023297    0.5062450    0.5571927
-:EIG00236:       0.5692342    0.5713522    0.5713522    0.5714413    0.5721088
-:EIG00241:       0.5721088    0.5939317    0.5969431    0.5972814    0.5972814
-:EIG00246:       0.5987618    0.5987618    0.5997067    0.6014206    0.6014206
- 
-:EIG00251:       0.6051846    0.6051846    0.6056446    0.6067266    0.6070671
-:EIG00256:       0.6184939    0.6184939    0.6191399    0.6193386    0.6193386
-:EIG00261:       0.6193450    0.6241826    0.6264838    0.6264838    0.6307659
-:EIG00266:       0.6312016    0.6312016    0.6325345    0.6358317    0.6358317
-:EIG00271:       0.6462616    0.6473642    0.6473642    0.6508183    0.6508183
-:EIG00276:       0.6511233    0.6522420    0.6522420    0.6664183    0.6747177
-:EIG00281:       0.6747177    0.6751236    0.6751236    0.6756460    0.6757918
-:EIG00286:       0.6818742    0.6870586    0.6870586    0.6882100    0.6882100
-:EIG00291:       0.6890398    0.6895745    0.6895745    0.6921077    0.6935046
-:EIG00296:       0.6935046    0.6956924    0.7000728    0.7002130    0.7007665
- 
-:EIG00301:       0.7012346    0.7012346    0.7022355    0.7022355    0.7060492
-:EIG00306:       0.7123287    0.7132577    0.7132577    0.7143968    0.7143968
-:EIG00311:       0.7144293    0.7173496    0.7173496    0.7176443    0.7181314
-:EIG00316:       0.7181314    0.7185385    0.7185385    0.7246700    0.7669908
-:EIG00321:       0.7677147    0.7677147    0.7685320    0.7690543    0.7690543
-:EIG00326:       0.7747855    0.7751013    0.7768580    0.7768580    0.7781427
-:EIG00331:       0.7781427    0.7785052    0.7847543    0.7869527    0.7876748
-:EIG00336:       0.7876748    0.7877238    0.7877238    0.7885705    0.7885705
-:EIG00341:       0.7888641    0.7893550    0.7894447    0.7894447    0.7998254
-:EIG00346:       0.8076474    0.8081585    0.8081585    0.8086507    0.8086507
- 
-:EIG00351:       0.8097435    0.8097435    0.8097821    0.8101545    0.8114309
-:EIG00356:       0.8114309    0.8146126    0.8146126    0.8365897    0.8549900
-:EIG00361:       0.8588186    0.8588186    0.8626038    0.8626038    0.8631904
-:EIG00366:       0.8633642    0.8634147    0.8634147    0.8650383    0.8650383
-:EIG00371:       0.8691068    0.8691068    0.8694001    0.8719333    0.8758288
-:EIG00376:       0.8758288    0.8768111    0.8768111    0.8778569    0.8778986
-:EIG00381:       0.8782676    0.8800830    0.8805515    0.8805515    0.8822180
-:EIG00386:       0.8825466    0.8825466    0.9019790    0.9019790    0.9027161
-:EIG00391:       0.9027161    0.9030345    0.9030345    0.9035757    0.9038521
-:EIG00396:       0.9046229    0.9052174    0.9052174    0.9072037    0.9076830
- 
-:EIG00401:       0.9087184    0.9087184    0.9109286    0.9109286    0.9114642
-:EIG00406:       0.9208774    0.9208774    0.9223335    0.9276120    0.9276120
-:EIG00411:       0.9283606    0.9290748    0.9290748    0.9512918    0.9574998
-:EIG00416:       0.9574998    0.9582924    0.9583410    0.9587197    0.9587197
-:EIG00421:       0.9603936    0.9603936    0.9630888    0.9698980    0.9698980
-:EIG00426:       0.9800988    0.9803688    0.9803688    0.9808422    0.9832150
-:EIG00431:       0.9832150    0.9936108    0.9953556    0.9963055    0.9963055
-:EIG00436:       0.9963461    0.9974659    0.9974659    0.9979065    0.9994780
-:EIG00441:       0.9994780    1.0017215    1.0017215    1.0039075    1.0113892
-:EIG00446:       1.0113892    1.0115460    1.0134022    1.0134022    1.0163132
- 
-:EIG00451:       1.0220801    1.0220801    1.0240168    1.0269494    1.0326230
-:EIG00456:       1.0326230    1.0331949    1.0331949    1.0351643    1.0351643
-:EIG00461:       1.0355391    1.0369769    1.0372493    1.0411134    1.0411134
-:EIG00466:       1.0465273    1.0465273    1.0496801    1.0579435    1.0609876
-:EIG00471:       1.0611694    1.0611694    1.0623321    1.0623321    1.0643121
-:EIG00476:       1.0643550    1.0643550    1.0713059    1.0713059    1.0803905
-:EIG00481:       1.0975439    1.1297752    1.1298278    1.1298278    1.1339772
-:EIG00486:       1.1339772    1.1493237    1.1526725    1.1526725    1.1557761
-:EIG00491:       1.1562971    1.1562971    1.1573033    1.1584868    1.1584868
-:EIG00496:       1.1594232    1.1594232    1.1663578    1.1755241    1.1821304
- 
-:EIG00501:       1.1840762    1.1840762    1.1846188    1.1849169    1.1849169
-:EIG00506:       1.1887045    1.1937126    1.1997005    1.1997005    1.2015627
-:EIG00511:       1.2039902    1.2039902    1.2081383    1.2081383    1.2093094
-:EIG00516:       1.2093094    1.2094132    1.2119308    1.2123673    1.2132198
-:EIG00521:       1.2132198    1.2146720    1.2146915    1.2146915    1.2150958
-:EIG00526:       1.2150958    1.2165327    1.2165327    1.2184565    1.2231683
-:EIG00531:       1.2231683    1.2237151    1.2239175    1.2272868    1.2273383
-:EIG00536:       1.2273383    1.2286124    1.2286124    1.2310811    1.2378539
-:EIG00541:       1.2378539    1.2391810    1.2402529    1.2404166    1.2404166
-:EIG00546:       1.2404556    1.2410766    1.2410766    1.2412401    1.2412401
- 
-:EIG00551:       1.2416596    1.2432281    1.2433876    1.2433876    1.2508610
-:EIG00556:       1.2508610    1.2545383    1.2589218    1.2714126    1.2714126
-:EIG00561:       1.2729952    1.2739595    1.2739595    1.2775450    1.2779674
-:EIG00566:       1.2779674    1.2799270    1.2807469    1.2807469    1.2820814
-:EIG00571:       1.2950030    1.2957291    1.2976284    1.2976284    1.2998910
-:EIG00576:       1.2998910    1.3016543    1.3016543    1.3037275    1.3155046
-:EIG00581:       1.3159775    1.3159775    1.3170674    1.3197189    1.3197189
-:EIG00586:       1.3226301    1.3226301    1.3242376    1.3242376    1.3249290
-:EIG00591:       1.3263131    1.3270765    1.3270765    1.3311499    1.3341603
-:EIG00596:       1.3361583    1.3361583    1.3478246    1.3481901    1.3482004
- 
-:EIG00601:       1.3482004    1.3488559    1.3488559    1.3496607    1.3496607
-:EIG00606:       1.3501481    1.3501481    1.3508644    1.3508644    1.3512801
-:EIG00611:       1.3584459    1.3584459    1.3589220    1.3607397    1.3622494
-:EIG00616:       1.3622494    1.3631948    1.3645818    1.3707652    1.3707652
-:EIG00621:       1.3710918    1.3720266    1.3720266    1.3732105    1.3732105
-:EIG00626:       1.3740869    1.3759361    1.3759361    1.3764390    1.3767717
-:EIG00631:       1.3783662    1.3783662    1.3792916    1.3818888    1.3819546
-:EIG00636:       1.3819546    1.3840249    1.3840249    1.3846612    1.3847193
-:EIG00641:       1.3847193    1.3848522    1.3848522    1.3850414    1.3904666
-:EIG00646:       1.3963790    1.3963790    1.3969597    1.4167083    1.4171451
- 
-:EIG00651:       1.4171451    1.4173796    1.4200918    1.4264746    1.4264746
-:EIG00656:       1.4274008    1.4274008    1.4320715    1.4320715    1.4327255
-:EIG00661:       1.4346313    1.4346313    1.4352106    1.4352106    1.4357400
-:EIG00666:       1.4369759    1.4374218    1.4422228    1.4445027    1.4445027
-:EIG00671:       1.4473651    1.4509546    1.4509546    1.4515299    1.4515299
-:EIG00676:       1.4530254    1.4530585    1.4530585    1.4618782    1.4618782
-:EIG00681:       1.4629333    1.4651032    1.4697057    1.4697057    1.4719571
-:EIG00686:       1.4735416    1.4735416    1.4739597    1.4739597    1.4742243
-:EIG00691:       1.4754390    1.4801026    1.4801026    1.4806565    1.4901003
-:EIG00696:       1.4905159    1.4905159    1.4925134    1.4925134    1.4963117
- 
-:EIG00701:       1.4963117    1.4964352    1.4985090    1.5022190    1.5022190
-:EIG00706:       1.5041820    1.5041820    1.5044869    1.5049950    1.5056589
-:EIG00711:       1.5056589    1.5066790    1.5066790    1.5067673    1.5071664
-:EIG00716:       1.5071664    1.5073090    1.5245477    1.5245477    1.5257045
-:EIG00721:       1.5262253    1.5262253    1.5262516    1.5277233    1.5277233
-:EIG00726:       1.5301517    1.5416329    1.5416329    1.5426589    1.5473382
-:EIG00731:       1.5550810    1.5550810    1.5553204    1.5567353    1.5567353
-:EIG00736:       1.5581202    1.5592432    1.5692762    1.5692762    1.5725548
-:EIG00741:       1.5725548    1.5748495    1.5748495    1.5761998    1.5769339
-:EIG00746:       1.5769339    1.5771209    1.5776011    1.5776011    1.5776430
- 
-:EIG00751:       1.5819716    1.5829598    1.5845292    1.5845292    1.5845753
-:EIG00756:       1.5860679    1.5860679    1.5886768    1.5965824    1.6006461
-:EIG00761:       1.6006461    1.6037946    1.6037946    1.6040061    1.6051476
-:EIG00766:       1.6051476    1.6051726    1.6066276    1.6091241    1.6091241
-:EIG00771:       1.6098311    1.6098311    1.6106996    1.6166919    1.6183115
-:EIG00776:       1.6183115    1.6292333    1.6348820    1.6348820    1.6393719
-:EIG00781:       1.6393719    1.6400278    1.6400958    1.6423530    1.6423530
-:EIG00786:       1.6482045    1.6482045    1.6483162    1.6490858    1.6505384
-:EIG00791:       1.6505384    1.6512539    1.6515686    1.6515686    1.6527999
-:EIG00796:       1.6533095    1.6533095    1.6538815    1.6538815    1.6552478
- 
-:EIG00801:       1.6591047    1.6600061    1.6600061    1.6614666    1.6614666
-:EIG00806:       1.6623494    1.6626319    1.6626319    1.6630477    1.6640332
-:EIG00811:       1.6640332    1.6647700    1.6648018    1.6648018    1.6679535
-:EIG00816:       1.6718873    1.6767568    1.6767568    1.6790550    1.6924076
-:EIG00821:       1.6966826    1.6976943    1.6976943    1.6979123    1.6979123
-:EIG00826:       1.6991636    1.6991636    1.7017409    1.7017409    1.7033012
-:EIG00831:       1.7047678    1.7240980    1.7255514    1.7255514    1.7259147
-:EIG00836:       1.7259147    1.7297662    1.7388312    1.7555381    1.7555381
-:EIG00841:       1.7555593    1.7562432    1.7562432    1.7578698    1.7578698
-:EIG00846:       1.7581684    1.7595704    1.7595704    1.7605878    1.7605878
- 
-:EIG00851:       1.7609844    1.7636530    1.7686396    1.7686396    1.7706924
-:EIG00856:       1.7716350    1.7716350    1.7745498    1.7759824    1.7759824
-:EIG00861:       1.7809325    1.7862269    1.7866796    1.7870040    1.7870040
-:EIG00866:       1.7870172    1.7870172    1.7880556    1.7887821    1.7887821
-:EIG00871:       1.7889607    1.7889607    1.7890827    1.7903655    1.7903655
-:EIG00876:       1.7942820    1.7942820    1.7952629    1.7952629    1.7966237
-:EIG00881:       1.7973617    1.8008255    1.8015211    1.8015211    1.8075120
-:EIG00886:       1.8120499    1.8288932    1.8289335    1.8289335    1.8296668
-:EIG00891:       1.8296668    1.8331644    1.8372130    1.8372130    1.8378608
-:EIG00896:       1.8392771    1.8392771    1.8448267    1.8448267    1.8454923
- 
-:EIG00901:       1.8490795    1.8527389    1.8527389    1.8584738    1.8623797
-:EIG00906:       1.8623797    1.8681995    1.8681995    1.8709691    1.8716305
-:EIG00911:       1.8716547    1.8716547    1.8727746    1.8727746    1.8814883
-:EIG00916:       1.8866681    1.8866681    1.8893734    1.8895147    1.8895147
-:EIG00921:       1.8935839    1.8960561    1.8960561    1.9016060    1.9016060
-:EIG00926:       1.9029990    1.9037210    1.9037210    1.9037919    1.9040558
-:EIG00931:       1.9040558    1.9052991    1.9065683    1.9108001    1.9111438
-:EIG00936:       1.9111438    1.9215714    1.9215714    1.9241588    1.9250013
-:EIG00941:       1.9251029    1.9251029    1.9256146    1.9256146    1.9280126
-:EIG00946:       1.9280126    1.9286229    1.9312661    1.9395447    1.9395447
- 
-:EIG00951:       1.9395935    1.9409488    1.9409488    1.9445819    1.9445819
-:EIG00956:       1.9459828    1.9472266    1.9472266    1.9474152    1.9489129
-:EIG00961:       1.9527773    1.9527773    1.9536169    1.9537666    1.9537666
-:EIG00966:       1.9561352    1.9561474    1.9561474    1.9573714    1.9576473
-:EIG00971:       1.9577553    1.9577553    1.9607340    1.9623854    1.9635988
-:EIG00976:       1.9635988    1.9654161    1.9658054    1.9658054    1.9678032
-:EIG00981:       1.9681982    1.9681982    1.9695868    1.9701005    1.9701005
-:EIG00986:       1.9705814    1.9711588    1.9711588    1.9741483    1.9741483
-:EIG00991:       1.9746353    1.9746353    1.9765179    1.9765179    1.9766723
-:EIG00996:       1.9814281    1.9818149    1.9888651    1.9888651    1.9920687
- 
-:EIG01001:       1.9962223    1.9962223    1.9978747    1.9978747    2.0090389
-:EIG01006:       2.0090389    2.0091525    2.0094104    2.0182559    2.0217090
-:EIG01011:       2.0217090    2.0222124    2.0223894    2.0231092    2.0231092
-:EIG01016:       2.0235905    2.0246445    2.0246445    2.0263443    2.0263443
-:EIG01021:       2.0350196    2.0452271    2.0452271    2.0466483    2.0476098
-:EIG01026:       2.0477211    2.0477211    2.0481218    2.0486409    2.0487021
-:EIG01031:       2.0487021    2.0507466    2.0507466    2.0515613    2.0530182
-:EIG01036:       2.0530182    2.0545526    2.0545526    2.0587997    2.0587997
-:EIG01041:       2.0588550    2.0612226    2.0613013    2.0613013    2.0624620
-:EIG01046:       2.0624620    2.0644225    2.0649727    2.0649727    2.0649958
- 
-:EIG01051:       2.0715315    2.0724409    2.0724409    2.0739408    2.0742366
-:EIG01056:       2.0742366    2.0921339    2.0935044    2.0935044    2.0969558
-:EIG01061:       2.0993666    2.0993666    2.1066605    2.1085607    2.1085607
-:EIG01066:       2.1093506    2.1102148    2.1102148    2.1103658    2.1111295
-:EIG01071:       2.1117121    2.1117121    2.1158299    2.1158299    2.1165824
-:EIG01076:       2.1170823    2.1170823    2.1174595    2.1174595    2.1181091
-:EIG01081:       2.1214048    2.1218543    2.1218543    2.1228820    2.1228820
-:EIG01086:       2.1232003    2.1276926    2.1400402    2.1400402    2.1504163
-:EIG01091:       2.1504163    2.1510013    2.1518648    2.1518648    2.1535828
-:EIG01096:       2.1538623    2.1539227    2.1568368    2.1568368    2.1589345
- 
-:EIG01101:       2.1589345    2.1597338    2.1620647    2.1620647    2.1627090
-:EIG01106:       2.1627090    2.1628612    2.1632306    2.1632306    2.1634772
-:EIG01111:       2.1637071    2.1650589    2.1650589    2.1655262    2.1655262
-:EIG01116:       2.1698730    2.1701929    2.1703714    2.1703714    2.1705146
-:EIG01121:       2.1722868    2.1722868    2.1757258    2.1763321    2.1763321
-:EIG01126:       2.1820646    2.1840884    2.1840884    2.1846162    2.1856498
-:EIG01131:       2.1858257    2.1863641    2.1863641    2.1864046    2.1864046
-:EIG01136:       2.1871482    2.1871482    2.1877733    2.1877733    2.1903252
-:EIG01141:       2.1909648    2.1930212    2.1930212    2.1980962    2.1999829
-:EIG01146:       2.2003410    2.2003410    2.2018455    2.2018455    2.2023299
- 
-:EIG01151:       2.2067989    2.2078809    2.2078809    2.2085873    2.2088690
-:EIG01156:       2.2088690    2.2089249    2.2089249    2.2099506    2.2099506
-:EIG01161:       2.2100908    2.2111373    2.2117844    2.2117844    2.2120480
-:EIG01166:       2.2126731    2.2137273    2.2137273    2.2149651    2.2167424
-:EIG01171:       2.2167519    2.2167519    2.2183083    2.2183083    2.2199935
-:EIG01176:       2.2203064    2.2203064    2.2206829    2.2206829    2.2211025
-:EIG01181:       2.2216103    2.2216103    2.2223452    2.2223452    2.2231926
-:EIG01186:       2.2247200    2.2252836    2.2252836    2.2286767    2.2307326
-:EIG01191:       2.2431858    2.2433065    2.2433065    2.2433878    2.2433878
-:EIG01196:       2.2446934    2.2448082    2.2448082    2.2488863    2.2488863
- 
-:EIG01201:       2.2495365    2.2526610    2.2526610    2.2543419    2.2557468
-:EIG01206:       2.2557468    2.2566067    2.2576944    2.2602815    2.2602815
-:EIG01211:       2.2717532    2.2717532    2.2722666    2.2738955    2.2738955
-:EIG01216:       2.2748981    2.2928654    2.3050054    2.3050054    2.3064331
-:EIG01221:       2.3103310    2.3103310    2.3369236    2.3410589    2.3410589
-:EIG01226:       2.3436533    2.3436533    2.3443586    2.3464520    2.3484346
-:EIG01231:       2.3489656    2.3489656    2.3509100    2.3510864    2.3510864
-:EIG01236:       2.3547788    2.3560333    2.3560333    2.3566424    2.3566424
-:EIG01241:       2.3608558    2.3788684    2.3788684    2.3792652    2.3810213
-:EIG01246:       2.3810213    2.3866560    2.3947170    2.3947656    2.3947656
- 
-:EIG01251:       2.3955125    2.3955125    2.3969519    2.3969519    2.3979268
-:EIG01256:       2.3984517    2.3984679    2.3992206    2.3992206    2.3996223
-:EIG01261:       2.3996896    2.3996896    2.4020803    2.4020803    2.4045853
-:EIG01266:       2.4045853    2.4098571    2.4098571    2.4100579    2.4127753
-:EIG01271:       2.4129496    2.4129496    2.4132964    2.4135188    2.4135188
-:EIG01276:       2.4143663    2.4160913    2.4160913    2.4163821    2.4177482
-:EIG01281:       2.4179015    2.4179015    2.4186409    2.4186409    2.4198480
-:EIG01286:       2.4198480    2.4203575    2.4207967    2.4207967    2.4215745
-:EIG01291:       2.4215745    2.4231571    2.4244103    2.4277817    2.4277817
-:EIG01296:       2.4316276    2.4360215    2.4399254    2.4403279    2.4403279
- 
-:EIG01301:       2.4408976    2.4422761    2.4422761    2.4424439    2.4424439
-:EIG01306:       2.4430972    2.4430972    2.4448132    2.4510170    2.4510170
-:EIG01311:       2.4520887    2.4521707    2.4521707    2.4541863    2.4558044
-:EIG01316:       2.4558044    2.4606146    2.4620066    2.4620369    2.4620369
-:EIG01321:       2.4672299    2.4679349    2.4679349    2.4689903    2.4689903
-:EIG01326:       2.4696744    2.4713138    2.4713138    2.4725403    2.4729747
-:EIG01331:       2.4729747    2.4752160    2.4752160    2.4780540    2.4804795
-:EIG01336:       2.4830583    2.4830583    2.4838879    2.4889319    2.4906447
-:EIG01341:       2.4906447    2.4912108    2.4912108    2.4971396
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454890   -0.398943  2.00000000
-:BAN00090:  90   -0.437559   -0.396886  2.00000000
-:BAN00091:  91   -0.433547   -0.390948  2.00000000
-:BAN00092:  92   -0.395731   -0.369701  2.00000000
-:BAN00093:  93   -0.383148   -0.307570  2.00000000
-:BAN00094:  94   -0.382633   -0.307570  2.00000000
-:BAN00095:  95   -0.375958   -0.307260  2.00000000
-:BAN00096:  96   -0.340192   -0.299905  2.00000000
-:BAN00097:  97   -0.305815   -0.268433  2.00000000
-:BAN00098:  98   -0.221740   -0.204614  1.89903966
-:BAN00099:  99   -0.205127   -0.193369  0.10096034
-:BAN00100: 100   -0.197544   -0.193369  0.00000000
-:BAN00101: 101   -0.156405   -0.100090  0.00000000
-:BAN00102: 102   -0.099440   -0.071652  0.00000000
-:BAN00103: 103   -0.098582   -0.058628  0.00000000
-:BAN00104: 104   -0.090782   -0.043054  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2050839945
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.827917
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6575 -1.1746    1.1461 -0.6430    0.0208 -0.8144    0.0030 -0.8275
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.45435    -5.10289     4.64853       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.970083
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6460 -1.2798    1.2893 -0.7360    0.0303 -0.7445    0.0043 -0.8341
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.53593    -0.50731    -2.55083     4.08678       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970604
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6457 -1.2753    1.2901 -0.7286    0.0300 -0.7636    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.48460    -0.12203    -2.64775     4.13236       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981029
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6458 -1.2718    1.3000 -0.7238    0.0305 -0.7561    0.0042 -0.8508
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.21181    -0.19175    -2.30302     4.51482       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.980962
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6457 -1.2709    1.3003 -0.7223    0.0307 -0.7570    0.0042 -0.8520
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.46463    -2.13428    -2.33036       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.992257
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6462 -1.2662    1.3106 -0.7132    0.0309 -0.7648    0.0043 -0.8540
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.83883    -1.52029    -2.31852       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987353
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3056 -0.7278    0.0308 -0.7624    0.0043 -0.8517
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.61768    -2.31742    -2.30027       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982039
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3002 -0.7184    0.0308 -0.7439    0.0043 -0.8415
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72874    -2.29365    -2.43510       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.983012
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6457 -1.2711    1.3023 -0.7217    0.0307 -0.7572    0.0042 -0.8527
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.49722    -2.31446    -2.18278       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3025 -0.7224    0.0307 -0.7547    0.0043 -0.8496
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62939    -2.30988    -2.31953       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982668
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3009 -0.7155    0.0307 -0.7424    0.0043 -0.8404
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.71148    -2.32199    -2.38949       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.984899
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3042 -0.7153    0.0307 -0.7525    0.0042 -0.8479
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.21601    -0.05204    -2.23966     4.45565       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.986243
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3071 -0.7062    0.0307 -0.7479    0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE  13 =     4.244747      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000000
- 
-:SUM  : SUM OF EIGENVALUES =        -172.880719492
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    163.026262132      0.000000000      0.000000000    163.026262132
-
-:1S 001: 1S                 -19.801427776 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.204718997      2.275323699     21.082291380      0.000000000
-
-:1S 002: 1S                 -19.739683965 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.483605692    -35.235462017     -4.189091707      0.000000000
-
-:1S 003: 1S                 -19.734669184 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.696679554     -0.960733651     13.662943375      0.000000000
-
-:1S 004: 1S                 -19.721547526 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.156383787      0.000000000      0.000000000     -5.156383787
-
-:1S 005: 1S                 -19.719935493 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.625131113      0.000000000      0.000000000    -13.625131113
-
-:1S 006: 1S                 -19.705256129 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.346543274      0.000000000      0.000000000      1.346543274
-
-:1S 007: 1S                 -19.720631520 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.288298017      0.000000000      0.000000000      6.288298017
-
-:1S 008: 1S                 -19.714725744 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.557264435      0.000000000      0.000000000     -6.557264435
-
-:1S 009: 1S                 -19.718076176 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.348310803      0.000000000      0.000000000     -0.348310803
-
-:1S 010: 1S                 -19.718106478 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.475895898      0.000000000      0.000000000     -4.475895898
-
-:1S 011: 1S                 -19.711762655 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.283496108     -3.257107689     -4.160117862      0.000000000
-
-:1S 012: 1S                 -19.710600646 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700886989 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.777971        0.000000      122.811049      127.589020
-:RTO002:   2        4.611218        0.000000      122.765175      127.376393
-:RTO003:   3        4.610190        0.000000      122.763691      127.373881
-:RTO004:   4        4.607477        0.000000      122.759043      127.366520
-:RTO005:   5        4.605653        0.000000      122.758794      127.364447
-:RTO006:   6        4.606468        0.000000      122.752312      127.358780
-:RTO007:   7        4.610181        0.000000      122.755728      127.365909
-:RTO008:   8        4.610607        0.000000      122.758564      127.369172
-:RTO009:   9        4.604280        0.000000      122.757795      127.362075
-:RTO010:  10        4.607984        0.000000      122.757660      127.365644
-:RTO011:  11        4.610081        0.000000      122.758175      127.368256
-:RTO012:  12        4.601890        0.000000      122.756917      127.358807
-:RTO013:  13        4.590484        0.000000      122.756828      127.347311
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4144196
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8276776
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9698380
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9703588
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807846
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9807164
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9920101
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9871043
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9817931
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9827641
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9834266
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9824236
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9846526
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9859954
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4336017
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217208
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693024
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704443
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808124
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813064
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928200
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872407
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819415
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834338
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835638
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825611
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853815
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869901
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0071685
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006361
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001702
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000547
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007106
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009731
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001597
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001716
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008013
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001592
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001588
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008711
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011888
-
-:DIS  :  CHARGE DISTANCE       ( 0.0071685 for atom    1 spin 1)      0.0008672
-:BIG check (qbig,qrms,qtot)    0.239D-02   0.131D-02   0.867D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          38        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70133 DISTAN  1.090E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.714E-02 % 
- Step History
- 1  1.5893E-01  1.0158E+00  2.8340E-03  1.0000E+00
- 2  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 3  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 4  1.6320E-01  1.0084E+00  2.0776E-03  1.0000E+00
- 5  1.6452E-01  1.0097E+00  1.7583E-03  1.0000E+00
- 6  1.6436E-01  9.8742E-01  1.4061E-03  1.0000E+00
- 7  1.6532E-01  1.0807E+00  3.3945E-03  1.0000E+00
- 8  1.5939E-01  1.0807E+00  8.3104E-04  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   30
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   2.075664E+00   0.000000E+00   4.673704E-01   7.659534E+00   9.757766E+00   0.000000E+00
-   2   2.115392E-01   0.000000E+00   5.997011E-01   3.257565E-01   5.065041E-01   0.000000E+00
-   3   3.044496E-03   0.000000E+00   5.959741E-01   1.227946E-02   2.083949E-02   0.000000E+00
-   4   5.070571E-04   0.000000E+00   2.867915E-03   1.990455E-03   5.199708E-03   0.000000E+00
-   5   7.722815E-06   0.000000E+00   3.993345E-03   4.393988E-04   4.521493E-04   0.000000E+00
-   6   8.837269E-10   0.000000E+00   5.446119E-03   1.456929E-09   4.721337E-07   0.000000E+00
-   7   3.795874E-08   6.389300E-10   3.578991E-03   9.653153E-08   2.009179E-09   0.000000E+00
-   8   3.795874E-08  -6.389300E-10   6.118304E-01   1.789750E-07   1.089049E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.205D+01  0.369D+01
-:INFO :   Ratio Explained   4.579E-07
-Expected diagonalization  2.5000E-04  2.5000E-04
-:INFO :  Singular value   1.000E+01 Weight   1.000E+00 Projections   8.129E-07  2.551E-02
-:INFO :  Singular value   5.388E-01 Weight   1.000E+00 Projections   1.900E-03  9.246E-03
-:INFO :  Singular value   1.985E-02 Weight   9.998E-01 Projections  -1.960E-03 -2.018E-02
-:INFO :  Singular value   5.427E-03 Weight   9.979E-01 Projections   1.707E-02 -5.509E-03
-:INFO :  Singular value   4.174E-04 Weight   7.360E-01 Projections   1.736E-02  4.552E-03
-:INFO :  Singular value   5.108E-07 Weight   4.175E-06 Projections   1.719E-02 -3.022E-07
-:INFO :  Singular value   1.006E-07 Weight   1.621E-07 Projections   1.721E-02 -2.734E-09
-:INFO :  Singular value   2.008E-09 Weight   6.453E-11 Projections  -1.714E-03 -2.977E-11
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   178.46  1.876E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.92  2.433E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.160D+00  0.200D+00  0.896D+02  0.160D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 0.953 PRED 0.001 NEXT 0.002 COND 1.25E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.88
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 1.083E-03 |PRATT|= 4.991E-02 ANGLE=  31.5 DEGREES
-:DIRQ :  |MSR1|= 1.186E-03 |PRATT|= 4.992E-02 ANGLE=  33.1 DEGREES
-:DIR  :  |MSR1|= 1.606E-03 |PRATT|= 7.059E-02 ANGLE=  32.4 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.160  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333617
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217551
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693125
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704491
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808174
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813057
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928164
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872444
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819459
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834312
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835686
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825652
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853798
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869880
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707651
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.597          0.000          0.000        -25.597 partial forces
-:FOR002:   2.ATOM         50.696        -50.502          4.432          0.000 partial forces
-:FOR003:   3.ATOM         10.764          0.003         10.764          0.000 partial forces
-:FOR004:   4.ATOM          6.473         -5.351         -3.642          0.000 partial forces
-:FOR005:   5.ATOM          4.008          0.000          0.000          4.008 partial forces
-:FOR006:   6.ATOM         34.493          0.000          0.000         34.493 partial forces
-:FOR007:   7.ATOM          2.678          0.000          0.000         -2.678 partial forces
-:FOR008:   8.ATOM          9.021          0.000          0.000         -9.021 partial forces
-:FOR009:   9.ATOM          4.808          0.000          0.000          4.808 partial forces
-:FOR010:  10.ATOM          0.707          0.000          0.000          0.707 partial forces
-:FOR011:  11.ATOM          1.826          0.000          0.000          1.826 partial forces
-:FOR012:  12.ATOM          3.337          1.857          2.773          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.799         22.168          0.000 partial forces
-:FCA002:   2.ATOM                       -50.502          4.432          0.000 partial forces
-:FCA003:   3.ATOM                         0.003         10.764          0.000 partial forces
-:FCA004:   4.ATOM                        -5.351         -3.642          0.000 partial forces
-:FCA005:   5.ATOM                         2.004          3.471          0.000 partial forces
-:FCA006:   6.ATOM                        17.246         29.872          0.000 partial forces
-:FCA007:   7.ATOM                        -2.678          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.511         -7.813          0.000 partial forces
-:FCA009:   9.ATOM                         4.808          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.353          0.612          0.000 partial forces
-:FCA011:  11.ATOM                         1.826          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.857          2.773          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.778572866    14.778572866     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.314290920   -24.725015708     0.000000000 partial forces
-:FGL003:   3.ATOM                 0.003881736    10.766187886     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.179072509    -6.731980058     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.314088052     4.628176104     0.000000000 partial forces
-:FGL006:   6.ATOM                19.914361107    39.828722214     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.092333859    -1.546166930     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.208416435   -10.416832871     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.551303036     2.775651518     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.408123513     0.816247027     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.107953889     1.053976945     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.144351775     3.845146421     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
-
-
-            ---------
-:ITE040: 40. ITERATION
-            ---------
-
-:NATO :   13 INDEPENDENT AND   49 TOTAL ATOMS IN UNITCELL
-       SUBSTANCE: graphene                                                    
-
-       LATTICE                      = H   
-:POT  : POTENTIAL OPTION   19
-:LAT  : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL  : UNIT CELL VOLUME =   17676.47510
-       MODE OF CALCULATION IS       = RELA
-       NON-SPINPOLARIZED CALCULATION
-:IFFT  : FFT-parameters:  240  240  400 Factor: 2.00
-       ATOMNUMBER=  1 C 1        VCOUL-ZERO = -0.11495E+01
-:EFG001:                        EFG         =     4.74999   *10**21  V / m**2
-                               V20  TOT/SRF=     4.11361     0.19298
-                               V22  TOT/SRF=     1.25927    -1.00264
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.11572    0.00000    0.00000       -1.11572    0.00000    0.00000
-              0.00000   -3.63426    0.00000        0.00000   -3.63426    0.00000
-              0.00000    0.00000    4.74999        0.00000    0.00000    4.74999
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG001:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA001:                         ASYMM. ETA =     0.53022
-
-
-       ATOMNUMBER=  2 C 2        VCOUL-ZERO = -0.11750E+01
-:EFG002:                        EFG         =     2.22372   *10**21  V / m**2
-                               V20  TOT/SRF=     1.92580    -1.05252
-                               V22  TOT/SRF=     0.36912    -0.09770
-                               V22M TOT/SRF=    -0.54334    -0.04459
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.74274   -0.54334    0.00000       -0.45500    0.00000    0.00000
-             -0.54334   -1.48098    0.00000        0.00000   -1.76873    0.00000
-              0.00000    0.00000    2.22372        0.00000    0.00000    2.22372
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5296  0.0000
-                                     -0.5296  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG002:  ANGLE WITH OLD X-AXIS =        27.9
-
-:ETA002:                         ASYMM. ETA =     0.59078
-
-
-       ATOMNUMBER=  3 C 3        VCOUL-ZERO = -0.11716E+01
-:EFG003:                        EFG         =     2.31231   *10**21  V / m**2
-                               V20  TOT/SRF=     2.00252    -1.00560
-                               V22  TOT/SRF=     0.54259    -0.00456
-                               V22M TOT/SRF=    -0.09183     0.02149
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -0.61357   -0.09183    0.00000       -0.60585    0.00000    0.00000
-             -0.09183   -1.69875    0.00000        0.00000   -1.70646    0.00000
-              0.00000    0.00000    2.31231        0.00000    0.00000    2.31231
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0840  0.0000
-                                     -0.0840  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG003:  ANGLE WITH OLD X-AXIS =         4.8
-
-:ETA003:                         ASYMM. ETA =     0.47598
-
-
-       ATOMNUMBER=  4 C 4        VCOUL-ZERO = -0.11653E+01
-:EFG004:                        EFG         =     2.70016   *10**21  V / m**2
-                               V20  TOT/SRF=     2.33841    -0.99698
-                               V22  TOT/SRF=     0.03101    -0.01045
-                               V22M TOT/SRF=    -0.18094    -0.00026
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.31907   -0.18094    0.00000       -1.16650    0.00000    0.00000
-             -0.18094   -1.38109    0.00000        0.00000   -1.53366    0.00000
-              0.00000    0.00000    2.70016        0.00000    0.00000    2.70016
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.8432  0.0000
-                                     -0.8432  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG004:  ANGLE WITH OLD X-AXIS =        40.1
-
-:ETA004:                         ASYMM. ETA =     0.13598
-
-
-       ATOMNUMBER=  5 C 5        VCOUL-ZERO = -0.11642E+01
-:EFG005:                        EFG         =     2.63561   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21738     0.50198
-                               V22  TOT/SRF=     1.93276    -0.86198
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.63561    0.00000    0.00000        2.63561    0.00000    0.00000
-              0.00000   -1.22990    0.00000        0.00000   -1.22990    0.00000
-              0.00000    0.00000   -1.40571        0.00000    0.00000   -1.40571
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG005:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA005:                         ASYMM. ETA =     0.06670
-
-
-       ATOMNUMBER=  6 C 6        VCOUL-ZERO = -0.11579E+01
-:EFG006:                        EFG         =     1.90693   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.16115     0.53928
-                               V22  TOT/SRF=     1.23653    -0.95265
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              1.90693    0.00000    0.00000        1.90693    0.00000    0.00000
-              0.00000   -0.56614    0.00000        0.00000   -0.56614    0.00000
-              0.00000    0.00000   -1.34079        0.00000    0.00000   -1.34079
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG006:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA006:                         ASYMM. ETA =     0.40623
-
-
-       ATOMNUMBER=  7 C 7        VCOUL-ZERO = -0.11688E+01
-:EFG007:                        EFG         =     2.77913   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.21812     0.48676
-                               V22  TOT/SRF=     2.07585    -0.88581
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.77913    0.00000    0.00000        2.77913    0.00000    0.00000
-              0.00000   -1.37257    0.00000        0.00000   -1.37257    0.00000
-              0.00000    0.00000   -1.40656        0.00000    0.00000   -1.40656
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG007:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA007:                         ASYMM. ETA =     0.01223
-
-
-       ATOMNUMBER=  8 C 8        VCOUL-ZERO = -0.11591E+01
-:EFG008:                        EFG         =     2.91602   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.30529     0.50416
-                               V22  TOT/SRF=     2.16241    -0.84691
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.91602    0.00000    0.00000        2.91602    0.00000    0.00000
-              0.00000   -1.40880    0.00000        0.00000   -1.40880    0.00000
-              0.00000    0.00000   -1.50722        0.00000    0.00000   -1.50722
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG008:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA008:                         ASYMM. ETA =     0.03375
-
-
-       ATOMNUMBER=  9 C 9        VCOUL-ZERO = -0.11638E+01
-:EFG009:                        EFG         =     2.66437   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.09823     0.50141
-                               V22  TOT/SRF=     2.03031    -0.86344
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.66437    0.00000    0.00000        2.66437    0.00000    0.00000
-              0.00000   -1.39625    0.00000        0.00000   -1.39625    0.00000
-              0.00000    0.00000   -1.26813        0.00000    0.00000   -1.26813
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG009:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA009:                         ASYMM. ETA =     0.04809
-
-
-       ATOMNUMBER= 10 C 10       VCOUL-ZERO = -0.11638E+01
-:EFG010:                        EFG         =     2.81653   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.22261     0.49600
-                               V22  TOT/SRF=     2.11065    -0.85696
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.81653    0.00000    0.00000        2.81653    0.00000    0.00000
-              0.00000   -1.40478    0.00000        0.00000   -1.40478    0.00000
-              0.00000    0.00000   -1.41175        0.00000    0.00000   -1.41175
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG010:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA010:                         ASYMM. ETA =     0.00248
-
-
-       ATOMNUMBER= 11 C 11       VCOUL-ZERO = -0.11566E+01
-:EFG011:                        EFG         =     2.90250   *10**21  V / m**2
-                               V20  TOT/SRF=    -1.29104     0.48537
-                               V22  TOT/SRF=     2.15712    -0.85548
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-              2.90250    0.00000    0.00000        2.90250    0.00000    0.00000
-              0.00000   -1.41175    0.00000        0.00000   -1.41175    0.00000
-              0.00000    0.00000   -1.49076        0.00000    0.00000   -1.49076
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG011:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA011:                         ASYMM. ETA =     0.02722
-
-
-       ATOMNUMBER= 12 C 12       VCOUL-ZERO = -0.11577E+01
-:EFG012:                        EFG         =     2.61330   *10**21  V / m**2
-                               V20  TOT/SRF=     2.26319    -1.00624
-                               V22  TOT/SRF=     0.02293     0.01016
-                               V22M TOT/SRF=    -0.04265     0.00486
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.28372   -0.04265    0.00000       -1.25823    0.00000    0.00000
-             -0.04265   -1.32958    0.00000        0.00000   -1.35508    0.00000
-              0.00000    0.00000    2.61330        0.00000    0.00000    2.61330
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.5978  0.0000
-                                     -0.5978  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG012:  ANGLE WITH OLD X-AXIS =        30.9
-
-:ETA012:                         ASYMM. ETA =     0.03706
-
-
-       ATOMNUMBER= 13 C 13       VCOUL-ZERO = -0.11491E+01
-:EFG013:                        EFG         =     2.38584   *10**21  V / m**2
-                               V20  TOT/SRF=     2.06620    -1.02350
-                               V22  TOT/SRF=     0.00000     0.00000
-                               V22M TOT/SRF=     0.00000     0.00000
-                               V21  TOT/SRF=     0.00000     0.00000
-                               V21M TOT/SRF=     0.00000     0.00000
-
-             -1.19292    0.00000    0.00000       -1.19292    0.00000    0.00000
-              0.00000   -1.19292    0.00000        0.00000   -1.19292    0.00000
-              0.00000    0.00000    2.38584        0.00000    0.00000    2.38584
-
-         MAIN DIRECTIONS OF THE EFG   1.0000  0.0000  0.0000
-                                      0.0000  1.0000  0.0000
-                                      0.0000  0.0000  1.0000
-:ANG013:  ANGLE WITH OLD X-AXIS =         0.0
-
-:ETA013:                         ASYMM. ETA =     0.00000
-
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF001:   1.ATOM    188.183446635      0.000000000      0.000000000   -188.183446635
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF002:   2.ATOM     55.269730363    -52.742784021    -16.520951187      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF003:   3.ATOM     38.192902097     35.153988801     14.929663156      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF004:   4.ATOM     17.820411699     -4.386390073    -17.272135226      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF005:   5.ATOM      9.137959437      0.000000000      0.000000000      9.137959437
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF006:   6.ATOM     48.070462939      0.000000000      0.000000000     48.070462939
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF007:   7.ATOM      4.038579286      0.000000000      0.000000000     -4.038579286
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF008:   8.ATOM     15.353525908      0.000000000      0.000000000    -15.353525908
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF009:   9.ATOM     11.353731127      0.000000000      0.000000000     11.353731127
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF010:  10.ATOM      1.062153708      0.000000000      0.000000000      1.062153708
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF011:  11.ATOM      6.290656339      0.000000000      0.000000000      6.290656339
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF012:  12.ATOM      8.605445861      5.098652373      6.932347543      0.000000000
-
-     HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
-:FHF013:  13.ATOM      0.000000000      0.000000000      0.000000000      0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708706E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  1  0.8708706E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904582E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  2  0.7904582E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906945E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  3  0.7906945E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866904E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  4  0.7866904E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893982E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  5  0.7893982E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146259E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  6  0.8146259E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893104E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  7  0.7893104E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884383E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  8  0.7884383E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912272E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM  9  0.7912272E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889963E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10  0.7889963E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887290E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11  0.7887290E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955219E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12  0.7955219E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977245E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13  0.7977245E-03
-:DEN  : DENSITY INTEGRAL  =         -1608.21042074   (Ry)
-       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -2.69367   0.12968
-       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
-:VZERO:v0,v0c,v0x  -3.83346  -2.69367  -1.13979 v5,v5c,v5x  -0.00891   0.12968  -0.13859
-:VZERY:v0,v0c,v0x  -0.17551   0.00000  -0.17551 v5,v5c,v5x  -0.17551   0.00000  -0.17551
-:VZERX:v0,v0c,v0x  -0.27544  -0.08304  -0.19240 v5,v5c,v5x  -0.12054   0.04148  -0.16202
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1       
-:e__0001: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)=   -1.1750
-             APW+lo
-:E1_0001: E( 1)=   -0.6430
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 2       
-:e__0002: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)=   -1.2800
-             APW+lo
-:E1_0002: E( 1)=   -0.7360
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 3       
-:e__0003: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)=   -1.2750
-             APW+lo
-:E1_0003: E( 1)=   -0.7290
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 4       
-:e__0004: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)=   -1.2720
-             APW+lo
-:E1_0004: E( 1)=   -0.7240
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 5       
-:e__0005: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)=   -1.2710
-             APW+lo
-:E1_0005: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 6       
-:e__0006: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)=   -1.2660
-             APW+lo
-:E1_0006: E( 1)=   -0.7130
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 7       
-:e__0007: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)=   -1.2760
-             APW+lo
-:E1_0007: E( 1)=   -0.7280
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 8       
-:e__0008: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)=   -1.2660
-             APW+lo
-:E1_0008: E( 1)=   -0.7180
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 9       
-:e__0009: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)=   -1.2710
-             APW+lo
-:E1_0009: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 10      
-:e__0010: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)=   -1.2710
-             APW+lo
-:E1_0010: E( 1)=   -0.7220
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 11      
-:e__0011: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)=   -1.2630
-             APW+lo
-:E1_0011: E( 1)=   -0.7160
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 12      
-:e__0012: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)=   -1.2660
-             APW+lo
-:E1_0012: E( 1)=   -0.7150
-             APW+lo
-
-          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 13      
-:e__0013: OVERALL ENERGY PARAMETER IS   -0.4051
-          OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)=   -1.2590
-             APW+lo
-:E1_0013: E( 1)=   -0.7060
-             APW+lo
-
-       K=   0.00000   0.00000   0.00000            1
-:RKM  : MATRIX SIZE 9173LOs: 196  RKM= 4.10  WEIGHT= 1.00  PGR:    
-       EIGENVALUES ARE:
-:EIG00001:      -1.6642709   -1.6011336   -1.6011336   -1.5965100   -1.5965100
-:EIG00006:      -1.5955176   -1.5630206   -1.4624732   -1.4616472   -1.4616472
-:EIG00011:      -1.4551483   -1.4551483   -1.4313805   -1.3947670   -1.3947670
-:EIG00016:      -1.3932411   -1.3868044   -1.3868044   -1.3283953   -1.2343983
-:EIG00021:      -1.2327836   -1.2327836   -1.2292184   -1.2292184   -1.1866032
-:EIG00026:      -1.1573234   -1.1571007   -1.1571007   -1.1370851   -1.1370851
-:EIG00031:      -1.0990406   -1.0580110   -1.0569426   -1.0569426   -1.0364444
-:EIG00036:      -1.0364444   -0.9591448   -0.8804817   -0.8804817   -0.8804119
-:EIG00041:      -0.8739326   -0.8739326   -0.8673655   -0.8658290   -0.8631884
-:EIG00046:      -0.8631884   -0.8283092   -0.8283092   -0.7741758   -0.7624636
- 
-:EIG00051:      -0.7586910   -0.7568458   -0.7568458   -0.7294239   -0.7294239
-:EIG00056:      -0.7132143   -0.6844034   -0.6844034   -0.6806255   -0.6806255
-:EIG00061:      -0.6804188   -0.6698245   -0.6688379   -0.6688379   -0.6653761
-:EIG00066:      -0.6653761   -0.6652948   -0.6650294   -0.6626027   -0.6626027
-:EIG00071:      -0.6467231   -0.5840089   -0.5840089   -0.5426930   -0.5360878
-:EIG00076:      -0.5360878   -0.5323441   -0.5256668   -0.5245089   -0.5245089
-:EIG00081:      -0.5217546   -0.5217546   -0.5116753   -0.4979063   -0.4566806
-:EIG00086:      -0.4566806   -0.4563152   -0.4548822   -0.4548822   -0.4335408
-:EIG00091:      -0.4335408   -0.3957147   -0.3075674   -0.3075674   -0.3072513
-:EIG00096:      -0.3058063   -0.3058063   -0.2210371   -0.1932443   -0.1932443
- 
-:EIG00101:      -0.1000821   -0.0985831   -0.0985831   -0.0907693   -0.0907693
-:EIG00106:      -0.0374262    0.0420658    0.0420658    0.0468410    0.0489754
-:EIG00111:       0.0525132    0.0525132    0.1019694    0.1090068    0.1092992
-:EIG00116:       0.1410946    0.1411319    0.1411319    0.1441414    0.1441414
-:EIG00121:       0.1535259    0.1722760    0.1792917    0.1792917    0.1855736
-:EIG00126:       0.1855736    0.1886448    0.1976521    0.1984197    0.1984197
-:EIG00131:       0.2001886    0.2001886    0.2012105    0.2038841    0.2064282
-:EIG00136:       0.2064282    0.2067777    0.2067777    0.2087044    0.2133734
-:EIG00141:       0.2819046    0.2825906    0.2845413    0.2845413    0.2851439
-:EIG00146:       0.2851439    0.3068696    0.3078070    0.3078070    0.3099443
- 
-:EIG00151:       0.3099443    0.3130376    0.3251744    0.3307952    0.3313953
-:EIG00156:       0.3313953    0.3332550    0.3332550    0.3383230    0.3393294
-:EIG00161:       0.3393294    0.3402058    0.3431251    0.3466115    0.3466115
-:EIG00166:       0.3669673    0.3870081    0.3893485    0.3893485    0.3894265
-:EIG00171:       0.3897517    0.3897517    0.3927383    0.3995550    0.3995550
-:EIG00176:       0.4007455    0.4007455    0.4010414    0.4023577    0.4059435
-:EIG00181:       0.4059435    0.4064995    0.4100344    0.4100344    0.4247996
-:EIG00186:       0.4263396    0.4263396    0.4281481    0.4281481    0.4285713
-:EIG00191:       0.4338557    0.4338557    0.4344401    0.4344401    0.4347760
-:EIG00196:       0.4389593    0.4419840    0.4501503    0.4501503    0.4618730
- 
-:EIG00201:       0.4618730    0.4654884    0.4654884    0.4656160    0.4731150
-:EIG00206:       0.4731150    0.4739162    0.4739162    0.4740325    0.4745276
-:EIG00211:       0.4810830    0.4825460    0.4825460    0.4850686    0.4850686
-:EIG00216:       0.4875513    0.4876251    0.4876251    0.4880504    0.4880504
-:EIG00221:       0.4882599    0.4885133    0.4958373    0.4973606    0.4973606
-:EIG00226:       0.4988358    0.4988358    0.4990578    0.5006015    0.5006015
-:EIG00231:       0.5018154    0.5023286    0.5023286    0.5062096    0.5571837
-:EIG00236:       0.5692130    0.5713583    0.5713699    0.5713699    0.5721172
-:EIG00241:       0.5721172    0.5939438    0.5969196    0.5972846    0.5972846
-:EIG00246:       0.5987632    0.5987632    0.5996983    0.6014175    0.6014175
- 
-:EIG00251:       0.6051841    0.6051841    0.6056564    0.6067342    0.6070667
-:EIG00256:       0.6184941    0.6184941    0.6191479    0.6193437    0.6193437
-:EIG00261:       0.6193467    0.6241794    0.6265061    0.6265061    0.6307641
-:EIG00266:       0.6312114    0.6312114    0.6325439    0.6358278    0.6358278
-:EIG00271:       0.6462055    0.6473798    0.6473798    0.6508167    0.6508167
-:EIG00276:       0.6510983    0.6522643    0.6522643    0.6664023    0.6747192
-:EIG00281:       0.6747192    0.6751161    0.6751161    0.6755500    0.6758407
-:EIG00286:       0.6818865    0.6870604    0.6870604    0.6882114    0.6882114
-:EIG00291:       0.6890399    0.6895823    0.6895823    0.6921096    0.6935042
-:EIG00296:       0.6935042    0.6956855    0.7000799    0.7002199    0.7007792
- 
-:EIG00301:       0.7012348    0.7012348    0.7022426    0.7022426    0.7060517
-:EIG00306:       0.7123261    0.7132639    0.7132639    0.7144018    0.7144018
-:EIG00311:       0.7144342    0.7173556    0.7173556    0.7176442    0.7181436
-:EIG00316:       0.7181436    0.7185447    0.7185447    0.7246769    0.7669563
-:EIG00321:       0.7677307    0.7677307    0.7684884    0.7690593    0.7690593
-:EIG00326:       0.7747864    0.7750781    0.7768520    0.7768520    0.7781383
-:EIG00331:       0.7781383    0.7785077    0.7846402    0.7869756    0.7876677
-:EIG00336:       0.7876677    0.7877595    0.7877595    0.7885740    0.7885740
-:EIG00341:       0.7888766    0.7893531    0.7894504    0.7894504    0.7997661
-:EIG00346:       0.8076485    0.8081870    0.8081870    0.8086538    0.8086538
- 
-:EIG00351:       0.8096345    0.8097341    0.8097341    0.8102007    0.8114604
-:EIG00356:       0.8114604    0.8146136    0.8146136    0.8365771    0.8549995
-:EIG00361:       0.8588260    0.8588260    0.8625895    0.8625895    0.8631989
-:EIG00366:       0.8633570    0.8633984    0.8633984    0.8650404    0.8650404
-:EIG00371:       0.8691088    0.8691088    0.8694007    0.8719337    0.8758308
-:EIG00376:       0.8758308    0.8768155    0.8768155    0.8778253    0.8778974
-:EIG00381:       0.8782773    0.8800787    0.8805551    0.8805551    0.8821769
-:EIG00386:       0.8825491    0.8825491    0.9019842    0.9019842    0.9027176
-:EIG00391:       0.9027176    0.9030288    0.9030288    0.9035028    0.9038495
-:EIG00396:       0.9046327    0.9052320    0.9052320    0.9071194    0.9077151
- 
-:EIG00401:       0.9087553    0.9087553    0.9109272    0.9109272    0.9114579
-:EIG00406:       0.9208974    0.9208974    0.9223205    0.9276177    0.9276177
-:EIG00411:       0.9283442    0.9291131    0.9291131    0.9512318    0.9574939
-:EIG00416:       0.9574939    0.9582811    0.9583662    0.9587164    0.9587164
-:EIG00421:       0.9604003    0.9604003    0.9630698    0.9699045    0.9699045
-:EIG00426:       0.9800739    0.9803666    0.9803666    0.9808330    0.9832217
-:EIG00431:       0.9832217    0.9936216    0.9953617    0.9963196    0.9963196
-:EIG00436:       0.9963349    0.9974711    0.9974711    0.9978300    0.9994707
-:EIG00441:       0.9994707    1.0017267    1.0017267    1.0039077    1.0113869
-:EIG00446:       1.0113869    1.0115539    1.0134041    1.0134041    1.0162924
- 
-:EIG00451:       1.0220726    1.0220726    1.0240287    1.0268626    1.0326198
-:EIG00456:       1.0326198    1.0331859    1.0331859    1.0351982    1.0351982
-:EIG00461:       1.0354947    1.0368073    1.0372752    1.0411479    1.0411479
-:EIG00466:       1.0465359    1.0465359    1.0496735    1.0579300    1.0609894
-:EIG00471:       1.0611719    1.0611719    1.0623356    1.0623356    1.0643104
-:EIG00476:       1.0643562    1.0643562    1.0713144    1.0713144    1.0803829
-:EIG00481:       1.0975661    1.1297788    1.1298211    1.1298211    1.1339779
-:EIG00486:       1.1339779    1.1493179    1.1526675    1.1526675    1.1557852
-:EIG00491:       1.1563068    1.1563068    1.1573442    1.1584935    1.1584935
-:EIG00496:       1.1594257    1.1594257    1.1663449    1.1755028    1.1821269
- 
-:EIG00501:       1.1840673    1.1840673    1.1846310    1.1849021    1.1849021
-:EIG00506:       1.1886361    1.1937277    1.1996943    1.1996943    1.2015569
-:EIG00511:       1.2040000    1.2040000    1.2081363    1.2081363    1.2093111
-:EIG00516:       1.2093111    1.2093838    1.2119277    1.2123571    1.2132348
-:EIG00521:       1.2132348    1.2146736    1.2147215    1.2147215    1.2150985
-:EIG00526:       1.2150985    1.2165345    1.2165345    1.2184347    1.2231799
-:EIG00531:       1.2231799    1.2237191    1.2239448    1.2272996    1.2273368
-:EIG00536:       1.2273368    1.2286020    1.2286020    1.2310674    1.2378620
-:EIG00541:       1.2378620    1.2391733    1.2402467    1.2404182    1.2404182
-:EIG00546:       1.2404626    1.2410754    1.2410754    1.2412456    1.2412456
- 
-:EIG00551:       1.2416474    1.2432454    1.2434124    1.2434124    1.2508814
-:EIG00556:       1.2508814    1.2545591    1.2588947    1.2714055    1.2714055
-:EIG00561:       1.2729818    1.2739550    1.2739550    1.2774982    1.2779773
-:EIG00566:       1.2779773    1.2799253    1.2807572    1.2807572    1.2820277
-:EIG00571:       1.2949990    1.2955691    1.2976666    1.2976666    1.2999065
-:EIG00576:       1.2999065    1.3016573    1.3016573    1.3036002    1.3155112
-:EIG00581:       1.3159745    1.3159745    1.3170510    1.3197186    1.3197186
-:EIG00586:       1.3226252    1.3226252    1.3242443    1.3242443    1.3249146
-:EIG00591:       1.3263186    1.3270886    1.3270886    1.3311455    1.3341473
-:EIG00596:       1.3361728    1.3361728    1.3477343    1.3481896    1.3481974
- 
-:EIG00601:       1.3481974    1.3488558    1.3488558    1.3496560    1.3496560
-:EIG00606:       1.3501527    1.3501527    1.3509035    1.3509035    1.3512959
-:EIG00611:       1.3584511    1.3584511    1.3588681    1.3607626    1.3622448
-:EIG00616:       1.3622448    1.3632035    1.3645730    1.3707521    1.3707521
-:EIG00621:       1.3710941    1.3720231    1.3720231    1.3731958    1.3731958
-:EIG00626:       1.3740961    1.3759279    1.3759279    1.3764691    1.3766805
-:EIG00631:       1.3783771    1.3783771    1.3792813    1.3819018    1.3819576
-:EIG00636:       1.3819576    1.3839982    1.3839982    1.3846997    1.3847108
-:EIG00641:       1.3847108    1.3848544    1.3848544    1.3850390    1.3904196
-:EIG00646:       1.3963812    1.3963812    1.3969734    1.4167054    1.4171403
- 
-:EIG00651:       1.4171403    1.4173901    1.4201040    1.4264770    1.4264770
-:EIG00656:       1.4274082    1.4274082    1.4320753    1.4320753    1.4327219
-:EIG00661:       1.4346282    1.4346282    1.4351890    1.4351890    1.4357366
-:EIG00666:       1.4369783    1.4374276    1.4422332    1.4445083    1.4445083
-:EIG00671:       1.4473170    1.4509683    1.4509683    1.4515444    1.4515444
-:EIG00676:       1.4530618    1.4530618    1.4530717    1.4618744    1.4618744
-:EIG00681:       1.4629421    1.4651149    1.4697027    1.4697027    1.4719278
-:EIG00686:       1.4735470    1.4735470    1.4739559    1.4739559    1.4742052
-:EIG00691:       1.4754547    1.4801036    1.4801036    1.4806577    1.4901214
-:EIG00696:       1.4905336    1.4905336    1.4925439    1.4925439    1.4963142
- 
-:EIG00701:       1.4963142    1.4964406    1.4984745    1.5022172    1.5022172
-:EIG00706:       1.5041589    1.5041589    1.5045241    1.5049444    1.5056557
-:EIG00711:       1.5056557    1.5066656    1.5066656    1.5067845    1.5071720
-:EIG00716:       1.5071720    1.5073126    1.5245386    1.5245386    1.5256962
-:EIG00721:       1.5262216    1.5262216    1.5263136    1.5277285    1.5277285
-:EIG00726:       1.5300696    1.5416331    1.5416331    1.5426538    1.5473153
-:EIG00731:       1.5551026    1.5551026    1.5553096    1.5567421    1.5567421
-:EIG00736:       1.5579855    1.5592488    1.5692775    1.5692775    1.5725609
-:EIG00741:       1.5725609    1.5748481    1.5748481    1.5762018    1.5769329
-:EIG00746:       1.5769329    1.5771310    1.5775950    1.5775950    1.5776455
- 
-:EIG00751:       1.5819613    1.5828803    1.5845480    1.5845480    1.5845965
-:EIG00756:       1.5860767    1.5860767    1.5886707    1.5965651    1.6006419
-:EIG00761:       1.6006419    1.6038025    1.6038025    1.6040150    1.6051626
-:EIG00766:       1.6051626    1.6051769    1.6066289    1.6091435    1.6091435
-:EIG00771:       1.6098370    1.6098370    1.6106844    1.6166893    1.6183120
-:EIG00776:       1.6183120    1.6292376    1.6348895    1.6348895    1.6393686
-:EIG00781:       1.6393686    1.6400394    1.6400742    1.6423329    1.6423329
-:EIG00786:       1.6482012    1.6482012    1.6483073    1.6490939    1.6505302
-:EIG00791:       1.6505302    1.6512362    1.6515733    1.6515733    1.6528089
-:EIG00796:       1.6533075    1.6533075    1.6538898    1.6538898    1.6551609
- 
-:EIG00801:       1.6591058    1.6600162    1.6600162    1.6614571    1.6614571
-:EIG00806:       1.6623390    1.6626358    1.6626358    1.6630529    1.6640258
-:EIG00811:       1.6640258    1.6647761    1.6647909    1.6647909    1.6679536
-:EIG00816:       1.6718894    1.6767539    1.6767539    1.6790662    1.6924199
-:EIG00821:       1.6965501    1.6977024    1.6977024    1.6978942    1.6978942
-:EIG00826:       1.6991851    1.6991851    1.7017451    1.7017451    1.7033029
-:EIG00831:       1.7047610    1.7241049    1.7255424    1.7255424    1.7259193
-:EIG00836:       1.7259193    1.7297723    1.7387784    1.7555428    1.7555457
-:EIG00841:       1.7555457    1.7562415    1.7562415    1.7578770    1.7578770
-:EIG00846:       1.7581610    1.7595958    1.7595958    1.7605832    1.7605832
- 
-:EIG00851:       1.7609479    1.7636557    1.7686372    1.7686372    1.7707002
-:EIG00856:       1.7716354    1.7716354    1.7745203    1.7759970    1.7759970
-:EIG00861:       1.7809052    1.7862392    1.7866989    1.7870058    1.7870058
-:EIG00866:       1.7870181    1.7870181    1.7880554    1.7887842    1.7887842
-:EIG00871:       1.7889691    1.7889691    1.7890277    1.7903662    1.7903662
-:EIG00876:       1.7942803    1.7942803    1.7952678    1.7952678    1.7966415
-:EIG00881:       1.7973621    1.8008645    1.8015441    1.8015441    1.8075131
-:EIG00886:       1.8120676    1.8288927    1.8289356    1.8289356    1.8296539
-:EIG00891:       1.8296539    1.8331693    1.8372075    1.8372075    1.8378678
-:EIG00896:       1.8392774    1.8392774    1.8448225    1.8448225    1.8454883
- 
-:EIG00901:       1.8490855    1.8527460    1.8527460    1.8584694    1.8623834
-:EIG00906:       1.8623834    1.8682219    1.8682219    1.8709801    1.8716164
-:EIG00911:       1.8716622    1.8716622    1.8727709    1.8727709    1.8814936
-:EIG00916:       1.8866676    1.8866676    1.8893788    1.8895090    1.8895090
-:EIG00921:       1.8935277    1.8960522    1.8960522    1.9015962    1.9015962
-:EIG00926:       1.9029960    1.9036877    1.9036877    1.9038034    1.9040508
-:EIG00931:       1.9040508    1.9054093    1.9065755    1.9106481    1.9111317
-:EIG00936:       1.9111317    1.9215774    1.9215774    1.9241561    1.9249994
-:EIG00941:       1.9251054    1.9251054    1.9256232    1.9256232    1.9280244
-:EIG00946:       1.9280244    1.9286262    1.9312763    1.9395425    1.9395425
- 
-:EIG00951:       1.9395970    1.9409502    1.9409502    1.9445779    1.9445779
-:EIG00956:       1.9459792    1.9472303    1.9472303    1.9474263    1.9489096
-:EIG00961:       1.9527785    1.9527785    1.9535708    1.9537155    1.9537155
-:EIG00966:       1.9561375    1.9561375    1.9561457    1.9573631    1.9576597
-:EIG00971:       1.9577655    1.9577655    1.9606450    1.9623822    1.9635979
-:EIG00976:       1.9635979    1.9654170    1.9658196    1.9658196    1.9678024
-:EIG00981:       1.9681715    1.9681715    1.9696137    1.9700920    1.9700920
-:EIG00986:       1.9705943    1.9712006    1.9712006    1.9741679    1.9741679
-:EIG00991:       1.9746285    1.9746285    1.9765187    1.9765187    1.9766266
-:EIG00996:       1.9813243    1.9817939    1.9888672    1.9888672    1.9920806
- 
-:EIG01001:       1.9962172    1.9962172    1.9978871    1.9978871    2.0090556
-:EIG01006:       2.0090556    2.0091646    2.0094206    2.0182649    2.0217078
-:EIG01011:       2.0217078    2.0220192    2.0223865    2.0231468    2.0231468
-:EIG01016:       2.0235885    2.0246667    2.0246667    2.0263632    2.0263632
-:EIG01021:       2.0350122    2.0452188    2.0452188    2.0466489    2.0476113
-:EIG01026:       2.0477220    2.0477220    2.0481246    2.0486410    2.0487031
-:EIG01031:       2.0487031    2.0507529    2.0507529    2.0515218    2.0530201
-:EIG01036:       2.0530201    2.0545622    2.0545622    2.0587954    2.0587954
-:EIG01041:       2.0588276    2.0612275    2.0613039    2.0613039    2.0624306
-:EIG01046:       2.0624306    2.0644426    2.0649604    2.0649604    2.0649943
- 
-:EIG01051:       2.0715235    2.0724345    2.0724345    2.0738900    2.0742339
-:EIG01056:       2.0742339    2.0921040    2.0935130    2.0935130    2.0969386
-:EIG01061:       2.0994023    2.0994023    2.1066668    2.1085673    2.1085673
-:EIG01066:       2.1093468    2.1102095    2.1102095    2.1103526    2.1111421
-:EIG01071:       2.1117180    2.1117180    2.1158269    2.1158269    2.1165542
-:EIG01076:       2.1170907    2.1170907    2.1174557    2.1174557    2.1181052
-:EIG01081:       2.1213459    2.1218566    2.1218566    2.1229131    2.1229131
-:EIG01086:       2.1231975    2.1276862    2.1400424    2.1400424    2.1504175
-:EIG01091:       2.1504175    2.1510074    2.1518487    2.1518487    2.1535830
-:EIG01096:       2.1538280    2.1539250    2.1568267    2.1568267    2.1589471
- 
-:EIG01101:       2.1589471    2.1597323    2.1620562    2.1620562    2.1627217
-:EIG01106:       2.1627217    2.1628809    2.1632278    2.1632278    2.1634731
-:EIG01111:       2.1637159    2.1650612    2.1650612    2.1655104    2.1655104
-:EIG01116:       2.1698541    2.1701910    2.1703681    2.1703681    2.1705170
-:EIG01121:       2.1722833    2.1722833    2.1757291    2.1763355    2.1763355
-:EIG01126:       2.1820671    2.1840705    2.1840705    2.1845824    2.1856308
-:EIG01131:       2.1858329    2.1863816    2.1863816    2.1864036    2.1864036
-:EIG01136:       2.1871452    2.1871452    2.1877478    2.1877478    2.1903610
-:EIG01141:       2.1909814    2.1930129    2.1930129    2.1980912    2.1999999
-:EIG01146:       2.2003546    2.2003546    2.2018557    2.2018557    2.2023279
- 
-:EIG01151:       2.2067963    2.2078813    2.2078813    2.2085907    2.2088781
-:EIG01156:       2.2088781    2.2088904    2.2088904    2.2099457    2.2099457
-:EIG01161:       2.2100966    2.2111492    2.2117729    2.2117729    2.2120727
-:EIG01166:       2.2126737    2.2137244    2.2137244    2.2149980    2.2166574
-:EIG01171:       2.2167596    2.2167596    2.2182928    2.2182928    2.2199716
-:EIG01176:       2.2203143    2.2203143    2.2206887    2.2206887    2.2211025
-:EIG01181:       2.2215961    2.2215961    2.2223431    2.2223431    2.2231925
-:EIG01186:       2.2247243    2.2252809    2.2252809    2.2286873    2.2307001
-:EIG01191:       2.2431902    2.2433031    2.2433031    2.2433759    2.2433759
-:EIG01196:       2.2446963    2.2448053    2.2448053    2.2488687    2.2488687
- 
-:EIG01201:       2.2494244    2.2527060    2.2527060    2.2543161    2.2557440
-:EIG01206:       2.2557440    2.2566044    2.2577026    2.2602834    2.2602834
-:EIG01211:       2.2717462    2.2717462    2.2722404    2.2739130    2.2739130
-:EIG01216:       2.2748433    2.2928384    2.3050262    2.3050262    2.3064068
-:EIG01221:       2.3103476    2.3103476    2.3369382    2.3410532    2.3410532
-:EIG01226:       2.3436560    2.3436560    2.3443692    2.3464581    2.3484327
-:EIG01231:       2.3489666    2.3489666    2.3508098    2.3510916    2.3510916
-:EIG01236:       2.3547974    2.3560540    2.3560540    2.3566615    2.3566615
-:EIG01241:       2.3608556    2.3788707    2.3788707    2.3792394    2.3810390
-:EIG01246:       2.3810390    2.3865963    2.3947451    2.3947801    2.3947801
- 
-:EIG01251:       2.3955357    2.3955357    2.3969878    2.3969878    2.3977764
-:EIG01256:       2.3984641    2.3984745    2.3992459    2.3992459    2.3996214
-:EIG01261:       2.3997009    2.3997009    2.4020784    2.4020784    2.4045903
-:EIG01266:       2.4045903    2.4098434    2.4098434    2.4100659    2.4127831
-:EIG01271:       2.4129346    2.4129346    2.4132885    2.4135179    2.4135179
-:EIG01276:       2.4143714    2.4161012    2.4161012    2.4162772    2.4177417
-:EIG01281:       2.4179099    2.4179099    2.4186406    2.4186406    2.4198408
-:EIG01286:       2.4198408    2.4203689    2.4207917    2.4207917    2.4215586
-:EIG01291:       2.4215586    2.4231849    2.4244215    2.4277676    2.4277676
-:EIG01296:       2.4315181    2.4360233    2.4399040    2.4403317    2.4403317
- 
-:EIG01301:       2.4408538    2.4422925    2.4422925    2.4424550    2.4424550
-:EIG01306:       2.4430881    2.4430881    2.4447529    2.4510223    2.4510223
-:EIG01311:       2.4520863    2.4521356    2.4521356    2.4542074    2.4557871
-:EIG01316:       2.4557871    2.4606250    2.4620299    2.4620414    2.4620414
-:EIG01321:       2.4672396    2.4679339    2.4679339    2.4689854    2.4689854
-:EIG01326:       2.4696732    2.4713221    2.4713221    2.4725602    2.4729757
-:EIG01331:       2.4729757    2.4752190    2.4752190    2.4780620    2.4804844
-:EIG01336:       2.4830555    2.4830555    2.4838932    2.4889348    2.4906454
-:EIG01341:       2.4906454    2.4912201    2.4912201    2.4971397
-       ********************************************************
-
-:KPT   :      NUMBER OF K-POINTS:     10
-:WARN :      WARNING: RKmax reduced due to NMATMAX
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
-:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
-         Bandranges (emin - emax) and occupancy:
-:BAN00089:  89   -0.454882   -0.398938  2.00000000
-:BAN00090:  90   -0.437554   -0.396880  2.00000000
-:BAN00091:  91   -0.433541   -0.390941  2.00000000
-:BAN00092:  92   -0.395715   -0.369697  2.00000000
-:BAN00093:  93   -0.383148   -0.307567  2.00000000
-:BAN00094:  94   -0.382624   -0.307567  2.00000000
-:BAN00095:  95   -0.375954   -0.307251  2.00000000
-:BAN00096:  96   -0.340187   -0.299897  2.00000000
-:BAN00097:  97   -0.305806   -0.268404  2.00000000
-:BAN00098:  98   -0.221715   -0.204570  1.89984527
-:BAN00099:  99   -0.205000   -0.193244  0.10015473
-:BAN00100: 100   -0.197419   -0.193244  0.00000000
-:BAN00101: 101   -0.156393   -0.100082  0.00000000
-:BAN00102: 102   -0.099434   -0.071646  0.00000000
-:BAN00103: 103   -0.098583   -0.058623  0.00000000
-:BAN00104: 104   -0.090769   -0.043056  0.00000000
-        Energy to separate low and high energystates: -999.00000
-
-
-:NOE  : NUMBER OF ELECTRONS          = 196.000
-
-:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.2049590813
-:GMA  : POTENTIAL AND CHARGE CUT-OFF  16.00 Ry**.5
- 
- 
- 
- 
-:POS001: ATOM   -1 POSITION = 0.59987 0.40013 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 1
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     1.815976
-:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6547 1.1370 0.0207 0.0030 0.3773 0.4868 0.2728 0.0023 0.0045 0.0029 0.0011 0.0099
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH001:  0.6547 -1.1786    1.1370 -0.6464    0.0207 -0.8169    0.0030 -0.8290
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ001:             0.18324    -5.25206     5.06882       1.320
- 
- 
- 
- 
-:POS002: ATOM   -2 POSITION = 0.86544 0.33290 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 2
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     1.969015
-:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH002:  0.6458 -1.2802    1.2886 -0.7363    0.0302 -0.7466    0.0043 -0.8344
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ002:            -1.52690    -0.52646    -2.53483     4.06174       1.320
- 
- 
- 
- 
-:POS003: ATOM   -3 POSITION = 0.00020 0.40034 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 3
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     1.970781
-:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL003:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH003:  0.6455 -1.2757    1.2906 -0.7285    0.0300 -0.7638    0.0041 -0.8567
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ003:            -1.44004    -0.12033    -2.64085     4.08091       1.320
- 
- 
- 
- 
-:POS004: ATOM   -4 POSITION = 0.06655 0.33316 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 4
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =     1.981093
-:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL004:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH004:  0.6457 -1.2720    1.3002 -0.7237    0.0305 -0.7557    0.0042 -0.8502
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ004:            -2.20843    -0.19379    -2.29661     4.50503       1.320
- 
- 
- 
- 
-:POS005: ATOM   -5 POSITION = 0.20002 0.40005 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 5
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     1.982148
-:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL005:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH005:  0.6456 -1.2710    1.3016 -0.7218    0.0307 -0.7569    0.0042 -0.8519
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ005:             4.41953    -2.11251    -2.30700       1.320
- 
- 
- 
- 
-:POS006: ATOM   -6 POSITION = 0.80016 0.60033 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 6
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     1.993880
-:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL006:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH006:  0.6461 -1.2664    1.3123 -0.7125    0.0309 -0.7649    0.0043 -0.8539
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ006:             3.75557    -1.46757    -2.28799       1.320
- 
- 
- 
- 
-:POS007: ATOM   -7 POSITION = 0.06661 0.53331 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 7
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE   7 =     1.987628
-:PCS007: PARTIAL CHARGES SPHERE =  7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL007:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH007:  0.6465 -1.2762    1.3058 -0.7277    0.0309 -0.7620    0.0043 -0.8511
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ007:             4.60845    -2.31251    -2.29594       1.320
- 
- 
- 
- 
-:POS008: ATOM   -8 POSITION = 0.86659 0.73318 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 8
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE   8 =     1.982341
-:PCS008: PARTIAL CHARGES SPHERE =  8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL008:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH008:  0.6464 -1.2657    1.3004 -0.7184    0.0309 -0.7431    0.0043 -0.8408
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ008:             4.72001    -2.28904    -2.43096       1.320
- 
- 
- 
- 
-:POS009: ATOM   -9 POSITION = 0.20004 0.60002 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 9
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE   9 =     1.984352
-:PCS009: PARTIAL CHARGES SPHERE =  9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL009:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH009:  0.6456 -1.2712    1.3036 -0.7212    0.0307 -0.7571    0.0042 -0.8526
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ009:             4.45169    -2.29218    -2.15954       1.320
- 
- 
- 
- 
-:POS010: ATOM  -10 POSITION = 0.26667 0.53334 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 10
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE  10 =     1.983952
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL010:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH010:  0.6461 -1.2707    1.3028 -0.7223    0.0308 -0.7541    0.0043 -0.8490
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ010:             4.62110    -2.30580    -2.31529       1.320
- 
- 
- 
- 
-:POS011: ATOM  -11 POSITION = 0.86667 0.93333 0.00000  MULTIPLICITY = 3  ZZ=  6.000  C 11
- 
-       LMMAX 16
-       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
- 
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE  11 =     1.982951
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL011:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH011:  0.6463 -1.2632    1.3012 -0.7154    0.0308 -0.7416    0.0043 -0.8396
- 
-                      VXX         VYY         VZZ       UP TO R
- 
-:VZZ011:             4.70376    -2.31811    -2.38563       1.320
- 
- 
- 
- 
-:POS012: ATOM  -12 POSITION = 0.79998 0.80007 0.00000  MULTIPLICITY = 6  ZZ=  6.000  C 12
- 
-       LMMAX 28
-       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
-         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
- 
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =     1.986361
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL012:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH012:  0.6455 -1.2657    1.3057 -0.7148    0.0307 -0.7524    0.0042 -0.8477
- 
-                      QXX         QXY         QYY         QZZ       UP TO R
- 
-:VZZ012:            -2.19092    -0.05252    -2.21530     4.40622       1.320
- 
- 
- 
- 
-:POS013: ATOM  -13 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  6.000  C 13
- 
-       LMMAX  7
-       LM=   0 0  2 0  3 3  4 0  5 3  6 0  6 6
- 
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE  13 =     1.988238
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
-        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
-:EPL013:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000 10.0000
-        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
-:EPH013:  0.6441 -1.2592    1.3091 -0.7055    0.0307 -0.7479    0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE  13 =     4.179409      UP TO R =   1.32000
- 
-:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =     196.000001
- 
-:SUM  : SUM OF EIGENVALUES =        -172.878814924
- 
-
-        1.ATOM      C 1                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO001:   1.ATOM    162.669642063      0.000000000      0.000000000    162.669642063
-
-:1S 001: 1S                 -19.801272119 Ry
-
-        2.ATOM      C 2                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO002:   2.ATOM     21.130334783      2.302433654     21.004519687      0.000000000
-
-:1S 002: 1S                 -19.739628024 Ry
-
-        3.ATOM      C 3                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO003:   3.ATOM     35.420355119    -35.172246808     -4.185046151      0.000000000
-
-:1S 003: 1S                 -19.734648814 Ry
-
-        4.ATOM      C 4                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO004:   4.ATOM     13.673593356     -0.955115308     13.640194648      0.000000000
-
-:1S 004: 1S                 -19.721544190 Ry
-
-        5.ATOM      C 5                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO005:   5.ATOM      5.143045286      0.000000000      0.000000000     -5.143045286
-
-:1S 005: 1S                 -19.719944615 Ry
-
-        6.ATOM      C 6                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO006:   6.ATOM     13.589930804      0.000000000      0.000000000    -13.589930804
-
-:1S 006: 1S                 -19.705250019 Ry
-
-        7.ATOM      C 7                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO007:   7.ATOM      1.359609786      0.000000000      0.000000000      1.359609786
-
-:1S 007: 1S                 -19.720622521 Ry
-
-        8.ATOM      C 8                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO008:   8.ATOM      6.311647432      0.000000000      0.000000000      6.311647432
-
-:1S 008: 1S                 -19.714729210 Ry
-
-        9.ATOM      C 9                   1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO009:   9.ATOM      6.547104304      0.000000000      0.000000000     -6.547104304
-
-:1S 009: 1S                 -19.718088811 Ry
-
-       10.ATOM      C 10                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO010:  10.ATOM      0.350266289      0.000000000      0.000000000     -0.350266289
-
-:1S 010: 1S                 -19.718109180 Ry
-
-       11.ATOM      C 11                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO011:  11.ATOM      4.469117530      0.000000000      0.000000000     -4.469117530
-
-:1S 011: 1S                 -19.711775462 Ry
-
-       12.ATOM      C 12                  1 CORE STATES
-       CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
-:FCO012:  12.ATOM      5.275516518     -3.249696056     -4.155785133      0.000000000
-
-:1S 012: 1S                 -19.710617394 Ry
-
-       13.ATOM      C 13                  1 CORE STATES
-:1S 013: 1S                 -19.700913149 Ry
-:CINT Core integral, Spin Up atom    1      1.99975932
-:CINT Core integral, Spin Up atom    2      1.99975452
-:CINT Core integral, Spin Up atom    3      1.99975444
-:CINT Core integral, Spin Up atom    4      1.99975407
-:CINT Core integral, Spin Up atom    5      1.99975405
-:CINT Core integral, Spin Up atom    6      1.99975357
-:CINT Core integral, Spin Up atom    7      1.99975385
-:CINT Core integral, Spin Up atom    8      1.99975404
-:CINT Core integral, Spin Up atom    9      1.99975397
-:CINT Core integral, Spin Up atom   10      1.99975397
-:CINT Core integral, Spin Up atom   11      1.99975401
-:CINT Core integral, Spin Up atom   12      1.99975389
-:CINT Core integral, Spin Up atom   13      1.99975381
-
-       DENSITY AT NUCLEUS
-        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
-:RTO001:   1        4.754971        0.000000      122.811022      127.565993
-:RTO002:   2        4.608880        0.000000      122.765168      127.374047
-:RTO003:   3        4.608275        0.000000      122.763684      127.371959
-:RTO004:   4        4.606790        0.000000      122.759037      127.365827
-:RTO005:   5        4.605034        0.000000      122.758790      127.363824
-:RTO006:   6        4.605795        0.000000      122.752308      127.358103
-:RTO007:   7        4.610156        0.000000      122.755724      127.365880
-:RTO008:   8        4.610608        0.000000      122.758560      127.369168
-:RTO009:   9        4.604179        0.000000      122.757793      127.361972
-:RTO010:  10        4.607977        0.000000      122.757655      127.365632
-:RTO011:  11        4.610069        0.000000      122.758170      127.368239
-:RTO012:  12        4.601897        0.000000      122.756915      127.358812
-:RTO013:  13        4.590505        0.000000      122.756825      127.347330
-     
-       CHARGES OF NEW CHARGE DENSITY
-:NTO  : TOTAL   INTERSTITIAL CHARGE=   99.4285735
-:NTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8157358
-:NTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9687705
-:NTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9705353
-:NTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808458
-:NTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9819017
-:NTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9936344
-:NTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9873814
-:NTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9820948
-:NTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9841075
-:NTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9837060
-:NTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9827047
-:NTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9861154
-:NTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9879910
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE    294.00000   293.98797
-     
-       CHARGES OF OLD CHARGE DENSITY
-:OTO  : TOTAL   INTERSTITIAL CHARGE=   99.4333617
-:OTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8217551
-:OTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9693125
-:OTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704491
-:OTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9808174
-:OTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813057
-:OTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928164
-:OTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872444
-:OTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819459
-:OTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834312
-:OTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835686
-:OTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825652
-:OTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853798
-:OTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869880
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-     
-       CONVERGENCE TEST
-:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0072438
-:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0006451
-:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0001781
-:DTO004: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  4 =  0.0000624
-:DTO005: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  5 =  0.0007188
-:DTO006: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  6 =  0.0009840
-:DTO007: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  7 =  0.0001611
-:DTO008: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  8 =  0.0001728
-:DTO009: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  9 =  0.0008096
-:DTO010: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 10 =  0.0001601
-:DTO011: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 11 =  0.0001617
-:DTO012: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 12 =  0.0008796
-:DTO013: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE 13 =  0.0011994
-
-:DIS  :  CHARGE DISTANCE       ( 0.0072438 for atom    1 spin 1)      0.0008781
-:BIG check (qbig,qrms,qtot)    0.241D-02   0.133D-02   0.878D-03
- 
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS        *
-* Unpredicted Step Limit   0.150000                  *
-* Plane Wave Dynamic Rescaling                       *
-* Dynamic Regularization Active                      *
-* Upper Cutoff Lambda  1.0E-01 Lower 2.5E-04         *
-* SQRT Multiplicity/Degeneracy                       *
-* Trust Region Control Active                        *
-* Max Number of Memory Steps    8                    *
-******************************************************
- 
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n          39        6739        6695
-:PLANE:  INTERSTITIAL TOTAL      4.70134 DISTAN  1.102E-01 % 
-:CHARG:  CLM CHARGE   /ATOM     10.33951 DISTAN  3.752E-02 % 
- Step History
- 1  1.5876E-01  9.9302E-01  1.7815E-03  1.0000E+00
- 2  1.5926E-01  9.5463E-01  1.4579E-03  1.0000E+00
- 3  1.6320E-01  1.0084E+00  2.0776E-03  1.0000E+00
- 4  1.6452E-01  1.0097E+00  1.7583E-03  1.0000E+00
- 5  1.6436E-01  9.8742E-01  1.4061E-03  1.0000E+00
- 6  1.6532E-01  1.0807E+00  3.3945E-03  1.0000E+00
- 7  1.5939E-01  9.5293E-01  8.3104E-04  1.0000E+00
- 8  1.6014E-01  9.5293E-01  1.6749E-03  1.0000E+00
-:INFO :  Number of Memory Steps    8 Skipping   31
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
-   #     SY Real        SY Imag        Diagonal       YY Eign      SY+YY Real      SY+YY Imag
-   1   1.283375E+00   0.000000E+00   1.504546E-02   7.996045E+00   9.280907E+00   0.000000E+00
-   2   8.693788E-04   0.000000E+00   1.297427E-02   3.022765E-03   2.746598E-03   0.000000E+00
-   3   1.661780E-04   0.000000E+00   3.002626E-01   5.834249E-04   1.006039E-03   0.000000E+00
-   4   3.729616E-05   0.000000E+00   3.088526E-01   3.117999E-04  -2.390895E-04   0.000000E+00
-   5   2.876747E-06   0.000000E+00   3.080683E-01   3.673603E-05   3.033560E-05   0.000000E+00
-   6   7.081551E-08   0.000000E+00   3.056869E-01   6.003373E-09  -1.097343E-06   0.000000E+00
-   7  -4.289081E-09   6.428446E-09   2.401130E-02   1.744890E-07   7.878321E-09   0.000000E+00
-   8  -4.289081E-09  -6.428446E-09   9.548943E-03   1.112489E-07   3.348506E-07   0.000000E+00
- 
-:INFO : <Y>/<S>   0.388D+01  0.623D+01
-:INFO :   Ratio Explained   1.198E-06
-Expected diagonalization  2.5000E-04  2.5000E-04
-:INFO :  Singular value   9.354E+00 Weight   1.000E+00 Projections   1.416E-02 -2.523E-02
-:INFO :  Singular value   3.265E-03 Weight   9.942E-01 Projections   1.405E-02 -1.330E-02
-:INFO :  Singular value   1.977E-03 Weight   9.843E-01 Projections   5.763E-03 -7.244E-03
-:INFO :  Singular value   2.093E-04 Weight   4.120E-01 Projections   6.399E-03  8.095E-03
-:INFO :  Singular value   1.669E-05 Weight   4.438E-03 Projections  -3.418E-03 -4.038E-05
-:INFO :  Singular value   2.380E-06 Weight   9.062E-05 Projections   5.502E-03  1.891E-08
-:INFO :  Singular value   1.385E-07 Weight   3.069E-07 Projections   1.472E-02  2.353E-08
-:INFO :  Singular value   7.747E-09 Weight   9.602E-10 Projections   1.418E-02  9.251E-12
-:INFOA :   Angle/Mag Pratt to MSEC Cauchy   179.02  5.239E+00
-:INFOA :   Angle/Mag Pratt to MSR1 Cauchy   179.80  1.738E+02
-:INFOA :   Angle     MSEC  to MSR1 Cauchy     1.00
-:INFO :  Bounds         0.160D+00  0.200D+00  0.276D+02  0.160D+00
-:DIRM :  MEMORY 8/8 RESCALE   9.74 RED 1.011 PRED 0.002 NEXT 0.005 COND 1.17E+00
-:INFOA :   Angle     MSEC  to MSR1 Full       0.55
-Limited by Atoms F by Step F
-:DIRP :  |MSR1|= 4.196E-03 |PRATT|= 5.045E-02 ANGLE=  31.8 DEGREES
-:DIRQ :  |MSR1|= 4.597E-03 |PRATT|= 5.044E-02 ANGLE=  33.4 DEGREES
-:DIR  :  |MSR1|= 6.224E-03 |PRATT|= 7.134E-02 ANGLE=  32.7 DEGREES
-:MIX  :   MSR1   REGULARIZATION: 2.50E-04  GREED: 0.160  Newton 1.000                
-     
-       CHARGES OF MIXED CHARGE DENSITY
-:CTO  : TOTAL   INTERSTITIAL CHARGE=   99.4342173
-:CTO001: TOTAL   CHARGE IN SPHERE  1 =        3.8216275
-:CTO002: TOTAL   CHARGE IN SPHERE  2 =        3.9692741
-:CTO003: TOTAL   CHARGE IN SPHERE  3 =        3.9704316
-:CTO004: TOTAL   CHARGE IN SPHERE  4 =        3.9807977
-:CTO005: TOTAL   CHARGE IN SPHERE  5 =        3.9813107
-:CTO006: TOTAL   CHARGE IN SPHERE  6 =        3.9928339
-:CTO007: TOTAL   CHARGE IN SPHERE  7 =        3.9872310
-:CTO008: TOTAL   CHARGE IN SPHERE  8 =        3.9819295
-:CTO009: TOTAL   CHARGE IN SPHERE  9 =        3.9834431
-:CTO010: TOTAL   CHARGE IN SPHERE 10 =        3.9835506
-:CTO011: TOTAL   CHARGE IN SPHERE 11 =        3.9825499
-:CTO012: TOTAL   CHARGE IN SPHERE 12 =        3.9853890
-:CTO013: TOTAL   CHARGE IN SPHERE 13 =        3.9869995
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE    294.00000   294.00000
-
-
-:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.22707465
-
-       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
-:FOR001:   1.ATOM         25.514          0.000          0.000        -25.514 partial forces
-:FOR002:   2.ATOM         50.639        -50.440          4.484          0.000 partial forces
-:FOR003:   3.ATOM         10.745         -0.018         10.745          0.000 partial forces
-:FOR004:   4.ATOM          6.459         -5.342         -3.632          0.000 partial forces
-:FOR005:   5.ATOM          3.995          0.000          0.000          3.995 partial forces
-:FOR006:   6.ATOM         34.481          0.000          0.000         34.481 partial forces
-:FOR007:   7.ATOM          2.679          0.000          0.000         -2.679 partial forces
-:FOR008:   8.ATOM          9.042          0.000          0.000         -9.042 partial forces
-:FOR009:   9.ATOM          4.807          0.000          0.000          4.807 partial forces
-:FOR010:  10.ATOM          0.712          0.000          0.000          0.712 partial forces
-:FOR011:  11.ATOM          1.822          0.000          0.000          1.822 partial forces
-:FOR012:  12.ATOM          3.336          1.849          2.777          0.000 partial forces
-:FOR013:  13.ATOM          0.000          0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001:   1.ATOM                       -12.757         22.096          0.000 partial forces
-:FCA002:   2.ATOM                       -50.440          4.484          0.000 partial forces
-:FCA003:   3.ATOM                        -0.018         10.745          0.000 partial forces
-:FCA004:   4.ATOM                        -5.342         -3.632          0.000 partial forces
-:FCA005:   5.ATOM                         1.997          3.460          0.000 partial forces
-:FCA006:   6.ATOM                        17.240         29.861          0.000 partial forces
-:FCA007:   7.ATOM                        -2.679          0.000          0.000 partial forces
-:FCA008:   8.ATOM                        -4.521         -7.830          0.000 partial forces
-:FCA009:   9.ATOM                         4.807          0.000          0.000 partial forces
-:FCA010:  10.ATOM                         0.356          0.617          0.000 partial forces
-:FCA011:  11.ATOM                         1.822          0.000          0.000 partial forces
-:FCA012:  12.ATOM                         1.849          2.777          0.000 partial forces
-:FCA013:  13.ATOM                         0.000          0.000          0.000 partial forces
-
-       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001:   1.ATOM               -14.730401938    14.730401938     0.000000000 partial forces
-:FGL002:   2.ATOM               -58.243499725   -24.638181362     0.000000000 partial forces
-:FGL003:   3.ATOM                -0.021082531    10.734075740     0.000000000 partial forces
-:FGL004:   4.ATOM                -6.167839139    -6.715860148     0.000000000 partial forces
-:FGL005:   5.ATOM                 2.306464760     4.612929521     0.000000000 partial forces
-:FGL006:   6.ATOM                19.907344510    39.814689020     0.000000000 partial forces
-:FGL007:   7.ATOM                -3.093407524    -1.546703762     0.000000000 partial forces
-:FGL008:   8.ATOM                -5.220330972   -10.440661944     0.000000000 partial forces
-:FGL009:   9.ATOM                 5.550214580     2.775107290     0.000000000 partial forces
-:FGL010:  10.ATOM                 0.411008393     0.822016786     0.000000000 partial forces
-:FGL011:  11.ATOM                 2.103331843     1.051665922     0.000000000 partial forces
-:FGL012:  12.ATOM                 2.134990855     3.844057837     0.000000000 partial forces
-:FGL013:  13.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index d93d0292e52faf6fa6c6f2293a8646bd6ce42147..a15b1f839967682e33aa8e48cf828e6fcb3145c4 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -31,11 +31,11 @@ parser_examples = [
     ('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
     ('parsers/vasp', 'tests/data/parsers/vasp/vasp.xml'),
     ('parsers/vaspoutcar', 'tests/data/parsers/vasp_outcar/OUTCAR'),
-    ('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
+    ('parsers/fhi-aims', 'tests/data/parsers/fhi-aims/aims.out'),
     ('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
     ('parsers/crystal', 'tests/data/parsers/crystal/si.out'),
     ('parsers/cpmd', 'tests/data/parsers/cpmd/geo_output.out'),
-    ('parsers/nwchem', 'tests/data/parsers/nwchem/md/output.out'),
+    ('parsers/nwchem', 'tests/data/parsers/nwchem/single_point/output.out'),
     ('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out'),
     ('parsers/wien2k', 'tests/data/parsers/wien2k/AlN/AlN_ZB.scf'),
 ]
@@ -44,7 +44,7 @@ faulty_unknown_one_d_matid_example = [
     ('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
 ]
 
-correct_num_output_files = 22
+correct_num_output_files = 14
 
 
 class TestLocalBackend(object):