Program PWSCF v.5.2.0 starts on 16Jul2015 at 17:15:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 400 processor cores Number of MPI processes: 400 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 400 wavefunctions fft division: fft and procs/group = 2 200 Reading input from grir686.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ir.pbe-paw_kj.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: ELPA distributed-memory algorithm (size of sub-group: 14* 14 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 44 11 17449 6147 765 Max 90 45 12 17468 6195 778 Sum 35809 17917 4483 6983105 2469147 308485 Generating pointlists ... new r_m : 0.0238 (alat units) 1.1082 (a.u.) for type 1 new r_m : 0.0452 (alat units) 2.1052 (a.u.) for type 2 bravais-lattice index = 4 lattice parameter (alat) = 46.5334 a.u. unit-cell volume = 111223.9223 (a.u.)^3 number of atoms/cell = 686 number of atomic types = 2 number of electrons = 5174.00 number of Kohn-Sham states= 3104 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 46.533424 celldm(2)= 0.000000 celldm(3)= 1.274596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.274596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.784562 ) PseudoPot. # 1 for C read from file: ./C.pbe-paw_kj-x.UPF MD5 check sum: f4895be654eb6fb8a3003fa50fa5302f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: ./Ir.pbe-paw_kj.UPF MD5 check sum: c7ce63106c0abd74c39b469eae0510e6 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01000 C( 1.00) Ir 9.00 192.22000 Ir( 1.00) Starting magnetic structure atomic species magnetization C 0.000 Ir 0.000 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.6105688 ) 2 C tau( 2) = ( -0.0000000 0.0577350 0.6105688 ) 3 C tau( 3) = ( 0.1000000 0.0000000 0.6105688 ) 4 C tau( 4) = ( 0.1000000 0.0577350 0.6105688 ) 5 C tau( 5) = ( 0.2000000 0.0000000 0.6105688 ) 6 C tau( 6) = ( 0.2000000 0.0577350 0.6105688 ) 7 C tau( 7) = ( 0.3000000 0.0000000 0.6105688 ) 8 C tau( 8) = ( 0.3000000 0.0577350 0.6105688 ) 9 C tau( 9) = ( 0.4000000 0.0000000 0.6105688 ) 10 C tau( 10) = ( 0.4000000 0.0577350 0.6105688 ) 11 C tau( 11) = ( 0.5000000 0.0000000 0.6105688 ) 12 C tau( 12) = ( 0.5000000 0.0577350 0.6105688 ) 13 C tau( 13) = ( 0.6000000 0.0000000 0.6105688 ) 14 C tau( 14) = ( 0.6000000 0.0577350 0.6105688 ) 15 C tau( 15) = ( 0.7000000 0.0000000 0.6105688 ) 16 C tau( 16) = ( 0.7000000 0.0577350 0.6105688 ) 17 C tau( 17) = ( 0.8000000 0.0000000 0.6105688 ) 18 C tau( 18) = ( 0.8000000 0.0577350 0.6105688 ) 19 C tau( 19) = ( 0.9000000 0.0000000 0.6105688 ) 20 C tau( 20) = ( 0.9000000 0.0577350 0.6105688 ) 21 C tau( 21) = ( -0.0500000 0.0866025 0.6105688 ) 22 C tau( 22) = ( -0.0500000 0.1443376 0.6105688 ) 23 C tau( 23) = ( 0.0500000 0.0866025 0.6105688 ) 24 C tau( 24) = ( 0.0500000 0.1443376 0.6105688 ) 25 C tau( 25) = ( 0.1500000 0.0866025 0.6105688 ) 26 C tau( 26) = ( 0.1500000 0.1443376 0.6105688 ) 27 C tau( 27) = ( 0.2500000 0.0866025 0.6105688 ) 28 C tau( 28) = ( 0.2500000 0.1443376 0.6105688 ) 29 C tau( 29) = ( 0.3500000 0.0866025 0.6105688 ) 30 C tau( 30) = ( 0.3500000 0.1443376 0.6105688 ) 31 C tau( 31) = ( 0.4500000 0.0866025 0.6105688 ) 32 C tau( 32) = ( 0.4500000 0.1443376 0.6105688 ) 33 C tau( 33) = ( 0.5500000 0.0866025 0.6105688 ) 34 C tau( 34) = ( 0.5500000 0.1443376 0.6105688 ) 35 C tau( 35) = ( 0.6500000 0.0866025 0.6105688 ) 36 C tau( 36) = ( 0.6500000 0.1443376 0.6105688 ) 37 C tau( 37) = ( 0.7500000 0.0866025 0.6105688 ) 38 C tau( 38) = ( 0.7500000 0.1443376 0.6105688 ) 39 C tau( 39) = ( 0.8500000 0.0866025 0.6105688 ) 40 C tau( 40) = ( 0.8500000 0.1443376 0.6105688 ) 41 C tau( 41) = ( -0.1000000 0.1732051 0.6105688 ) 42 C tau( 42) = ( -0.1000000 0.2309401 0.6105688 ) 43 C tau( 43) = ( 0.0000000 0.1732051 0.6105688 ) 44 C tau( 44) = ( -0.0000000 0.2309401 0.6105688 ) 45 C tau( 45) = ( 0.1000000 0.1732051 0.6105688 ) 46 C tau( 46) = ( 0.1000000 0.2309401 0.6105688 ) 47 C tau( 47) = ( 0.2000000 0.1732051 0.6105688 ) 48 C tau( 48) = ( 0.2000000 0.2309401 0.6105688 ) 49 C tau( 49) = ( 0.3000000 0.1732051 0.6105688 ) 50 C tau( 50) = ( 0.3000000 0.2309401 0.6105688 ) 51 C tau( 51) = ( 0.4000000 0.1732051 0.6105688 ) 52 C tau( 52) = ( 0.4000000 0.2309401 0.6105688 ) 53 C tau( 53) = ( 0.5000000 0.1732051 0.6105688 ) 54 C tau( 54) = ( 0.5000000 0.2309401 0.6105688 ) 55 C tau( 55) = ( 0.6000000 0.1732051 0.6105688 ) 56 C tau( 56) = ( 0.6000000 0.2309401 0.6105688 ) 57 C tau( 57) = ( 0.7000000 0.1732051 0.6105688 ) 58 C tau( 58) = ( 0.7000000 0.2309401 0.6105688 ) 59 C tau( 59) = ( 0.8000000 0.1732051 0.6105688 ) 60 C tau( 60) = ( 0.8000000 0.2309401 0.6105688 ) 61 C tau( 61) = ( -0.1500000 0.2598076 0.6105688 ) 62 C tau( 62) = ( -0.1500000 0.3175426 0.6105688 ) 63 C tau( 63) = ( -0.0500000 0.2598076 0.6105688 ) 64 C tau( 64) = ( -0.0500000 0.3175426 0.6105688 ) 65 C tau( 65) = ( 0.0500000 0.2598076 0.6105688 ) 66 C tau( 66) = ( 0.0500000 0.3175426 0.6105688 ) 67 C tau( 67) = ( 0.1500000 0.2598076 0.6105688 ) 68 C tau( 68) = ( 0.1500000 0.3175426 0.6105688 ) 69 C tau( 69) = ( 0.2500000 0.2598076 0.6105688 ) 70 C tau( 70) = ( 0.2500000 0.3175426 0.6105688 ) 71 C tau( 71) = ( 0.3500000 0.2598076 0.6105688 ) 72 C tau( 72) = ( 0.3500000 0.3175426 0.6105688 ) 73 C tau( 73) = ( 0.4500000 0.2598076 0.6105688 ) 74 C tau( 74) = ( 0.4500000 0.3175426 0.6105688 ) 75 C tau( 75) = ( 0.5500000 0.2598076 0.6105688 ) 76 C tau( 76) = ( 0.5500000 0.3175426 0.6105688 ) 77 C tau( 77) = ( 0.6500000 0.2598076 0.6105688 ) 78 C tau( 78) = ( 0.6500000 0.3175426 0.6105688 ) 79 C tau( 79) = ( 0.7500000 0.2598076 0.6105688 ) 80 C tau( 80) = ( 0.7500000 0.3175426 0.6105688 ) 81 C tau( 81) = ( -0.2000000 0.3464102 0.6105688 ) 82 C tau( 82) = ( -0.2000000 0.4041452 0.6105688 ) 83 C tau( 83) = ( -0.1000000 0.3464102 0.6105688 ) 84 C tau( 84) = ( -0.1000000 0.4041452 0.6105688 ) 85 C tau( 85) = ( 0.0000000 0.3464102 0.6105688 ) 86 C tau( 86) = ( -0.0000000 0.4041452 0.6105688 ) 87 C tau( 87) = ( 0.1000000 0.3464102 0.6105688 ) 88 C tau( 88) = ( 0.1000000 0.4041452 0.6105688 ) 89 C tau( 89) = ( 0.2000000 0.3464102 0.6105688 ) 90 C tau( 90) = ( 0.2000000 0.4041452 0.6105688 ) 91 C tau( 91) = ( 0.3000000 0.3464102 0.6105688 ) 92 C tau( 92) = ( 0.3000000 0.4041452 0.6105688 ) 93 C tau( 93) = ( 0.4000000 0.3464102 0.6105688 ) 94 C tau( 94) = ( 0.4000000 0.4041452 0.6105688 ) 95 C tau( 95) = ( 0.5000000 0.3464102 0.6105688 ) 96 C tau( 96) = ( 0.5000000 0.4041452 0.6105688 ) 97 C tau( 97) = ( 0.6000000 0.3464102 0.6105688 ) 98 C tau( 98) = ( 0.6000000 0.4041452 0.6105688 ) 99 C tau( 99) = ( 0.7000000 0.3464102 0.6105688 ) 100 C tau( 100) = ( 0.7000000 0.4041452 0.6105688 ) 101 C tau( 101) = ( -0.2500000 0.4330127 0.6105688 ) 102 C tau( 102) = ( -0.2500000 0.4907477 0.6105688 ) 103 C tau( 103) = ( -0.1500000 0.4330127 0.6105688 ) 104 C tau( 104) = ( -0.1500000 0.4907477 0.6105688 ) 105 C tau( 105) = ( -0.0500000 0.4330127 0.6105688 ) 106 C tau( 106) = ( -0.0500000 0.4907477 0.6105688 ) 107 C tau( 107) = ( 0.0500000 0.4330127 0.6105688 ) 108 C tau( 108) = ( 0.0500000 0.4907477 0.6105688 ) 109 C tau( 109) = ( 0.1500000 0.4330127 0.6105688 ) 110 C tau( 110) = ( 0.1500000 0.4907477 0.6105688 ) 111 C tau( 111) = ( 0.2500000 0.4330127 0.6105688 ) 112 C tau( 112) = ( 0.2500000 0.4907477 0.6105688 ) 113 C tau( 113) = ( 0.3500000 0.4330127 0.6105688 ) 114 C tau( 114) = ( 0.3500000 0.4907477 0.6105688 ) 115 C tau( 115) = ( 0.4500000 0.4330127 0.6105688 ) 116 C tau( 116) = ( 0.4500000 0.4907477 0.6105688 ) 117 C tau( 117) = ( 0.5500000 0.4330127 0.6105688 ) 118 C tau( 118) = ( 0.5500000 0.4907477 0.6105688 ) 119 C tau( 119) = ( 0.6500000 0.4330127 0.6105688 ) 120 C tau( 120) = ( 0.6500000 0.4907477 0.6105688 ) 121 C tau( 121) = ( -0.3000000 0.5196152 0.6105688 ) 122 C tau( 122) = ( -0.3000000 0.5773503 0.6105688 ) 123 C tau( 123) = ( -0.2000000 0.5196152 0.6105688 ) 124 C tau( 124) = ( -0.2000000 0.5773503 0.6105688 ) 125 C tau( 125) = ( -0.1000000 0.5196152 0.6105688 ) 126 C tau( 126) = ( -0.1000000 0.5773503 0.6105688 ) 127 C tau( 127) = ( 0.0000000 0.5196152 0.6105688 ) 128 C tau( 128) = ( -0.0000000 0.5773503 0.6105688 ) 129 C tau( 129) = ( 0.1000000 0.5196152 0.6105688 ) 130 C tau( 130) = ( 0.1000000 0.5773503 0.6105688 ) 131 C tau( 131) = ( 0.2000000 0.5196152 0.6105688 ) 132 C tau( 132) = ( 0.2000000 0.5773503 0.6105688 ) 133 C tau( 133) = ( 0.3000000 0.5196152 0.6105688 ) 134 C tau( 134) = ( 0.3000000 0.5773503 0.6105688 ) 135 C tau( 135) = ( 0.4000000 0.5196152 0.6105688 ) 136 C tau( 136) = ( 0.4000000 0.5773503 0.6105688 ) 137 C tau( 137) = ( 0.5000000 0.5196152 0.6105688 ) 138 C tau( 138) = ( 0.5000000 0.5773503 0.6105688 ) 139 C tau( 139) = ( 0.6000000 0.5196152 0.6105688 ) 140 C tau( 140) = ( 0.6000000 0.5773503 0.6105688 ) 141 C tau( 141) = ( -0.3500000 0.6062178 0.6105688 ) 142 C tau( 142) = ( -0.3500000 0.6639528 0.6105688 ) 143 C tau( 143) = ( -0.2500000 0.6062178 0.6105688 ) 144 C tau( 144) = ( -0.2500000 0.6639528 0.6105688 ) 145 C tau( 145) = ( -0.1500000 0.6062178 0.6105688 ) 146 C tau( 146) = ( -0.1500000 0.6639528 0.6105688 ) 147 C tau( 147) = ( -0.0500000 0.6062178 0.6105688 ) 148 C tau( 148) = ( -0.0500000 0.6639528 0.6105688 ) 149 C tau( 149) = ( 0.0500000 0.6062178 0.6105688 ) 150 C tau( 150) = ( 0.0500000 0.6639528 0.6105688 ) 151 C tau( 151) = ( 0.1500000 0.6062178 0.6105688 ) 152 C tau( 152) = ( 0.1500000 0.6639528 0.6105688 ) 153 C tau( 153) = ( 0.2500000 0.6062178 0.6105688 ) 154 C tau( 154) = ( 0.2500000 0.6639528 0.6105688 ) 155 C tau( 155) = ( 0.3500000 0.6062178 0.6105688 ) 156 C tau( 156) = ( 0.3500000 0.6639528 0.6105688 ) 157 C tau( 157) = ( 0.4500000 0.6062178 0.6105688 ) 158 C tau( 158) = ( 0.4500000 0.6639528 0.6105688 ) 159 C tau( 159) = ( 0.5500000 0.6062178 0.6105688 ) 160 C tau( 160) = ( 0.5500000 0.6639528 0.6105688 ) 161 C tau( 161) = ( -0.4000000 0.6928203 0.6105688 ) 162 C tau( 162) = ( -0.4000000 0.7505553 0.6105688 ) 163 C tau( 163) = ( -0.3000000 0.6928203 0.6105688 ) 164 C tau( 164) = ( -0.3000000 0.7505553 0.6105688 ) 165 C tau( 165) = ( -0.2000000 0.6928203 0.6105688 ) 166 C tau( 166) = ( -0.2000000 0.7505553 0.6105688 ) 167 C tau( 167) = ( -0.1000000 0.6928203 0.6105688 ) 168 C tau( 168) = ( -0.1000000 0.7505553 0.6105688 ) 169 C tau( 169) = ( 0.0000000 0.6928203 0.6105688 ) 170 C tau( 170) = ( -0.0000000 0.7505553 0.6105688 ) 171 C tau( 171) = ( 0.1000000 0.6928203 0.6105688 ) 172 C tau( 172) = ( 0.1000000 0.7505553 0.6105688 ) 173 C tau( 173) = ( 0.2000000 0.6928203 0.6105688 ) 174 C tau( 174) = ( 0.2000000 0.7505553 0.6105688 ) 175 C tau( 175) = ( 0.3000000 0.6928203 0.6105688 ) 176 C tau( 176) = ( 0.3000000 0.7505553 0.6105688 ) 177 C tau( 177) = ( 0.4000000 0.6928203 0.6105688 ) 178 C tau( 178) = ( 0.4000000 0.7505553 0.6105688 ) 179 C tau( 179) = ( 0.5000000 0.6928203 0.6105688 ) 180 C tau( 180) = ( 0.5000000 0.7505553 0.6105688 ) 181 C tau( 181) = ( -0.4500000 0.7794229 0.6105688 ) 182 C tau( 182) = ( -0.4500000 0.8371579 0.6105688 ) 183 C tau( 183) = ( -0.3500000 0.7794229 0.6105688 ) 184 C tau( 184) = ( -0.3500000 0.8371579 0.6105688 ) 185 C tau( 185) = ( -0.2500000 0.7794229 0.6105688 ) 186 C tau( 186) = ( -0.2500000 0.8371579 0.6105688 ) 187 C tau( 187) = ( -0.1500000 0.7794229 0.6105688 ) 188 C tau( 188) = ( -0.1500000 0.8371579 0.6105688 ) 189 C tau( 189) = ( -0.0500000 0.7794229 0.6105688 ) 190 C tau( 190) = ( -0.0500000 0.8371579 0.6105688 ) 191 C tau( 191) = ( 0.0500000 0.7794229 0.6105688 ) 192 C tau( 192) = ( 0.0500000 0.8371579 0.6105688 ) 193 C tau( 193) = ( 0.1500000 0.7794229 0.6105688 ) 194 C tau( 194) = ( 0.1500000 0.8371579 0.6105688 ) 195 C tau( 195) = ( 0.2500000 0.7794229 0.6105688 ) 196 C tau( 196) = ( 0.2500000 0.8371579 0.6105688 ) 197 C tau( 197) = ( 0.3500000 0.7794229 0.6105688 ) 198 C tau( 198) = ( 0.3500000 0.8371579 0.6105688 ) 199 C tau( 199) = ( 0.4500000 0.7794229 0.6105688 ) 200 C tau( 200) = ( 0.4500000 0.8371579 0.6105688 ) 201 Ir tau( 201) = ( 0.0000000 0.0000000 0.0000000 ) 202 Ir tau( 202) = ( -0.0555556 0.0962250 0.0000000 ) 203 Ir tau( 203) = ( -0.1111111 0.1924501 0.0000000 ) 204 Ir tau( 204) = ( -0.1666667 0.2886751 0.0000000 ) 205 Ir tau( 205) = ( -0.2222222 0.3849002 0.0000000 ) 206 Ir tau( 206) = ( -0.2777778 0.4811252 0.0000000 ) 207 Ir tau( 207) = ( -0.3333333 0.5773503 0.0000000 ) 208 Ir tau( 208) = ( -0.3888889 0.6735753 0.0000000 ) 209 Ir tau( 209) = ( -0.4444444 0.7698004 0.0000000 ) 210 Ir tau( 210) = ( 0.1111111 0.0000000 0.0000000 ) 211 Ir tau( 211) = ( 0.0555556 0.0962250 0.0000000 ) 212 Ir tau( 212) = ( 0.0000000 0.1924501 0.0000000 ) 213 Ir tau( 213) = ( -0.0555556 0.2886751 0.0000000 ) 214 Ir tau( 214) = ( -0.1111111 0.3849002 0.0000000 ) 215 Ir tau( 215) = ( -0.1666667 0.4811252 0.0000000 ) 216 Ir tau( 216) = ( -0.2222222 0.5773503 0.0000000 ) 217 Ir tau( 217) = ( -0.2777778 0.6735753 0.0000000 ) 218 Ir tau( 218) = ( -0.3333333 0.7698004 0.0000000 ) 219 Ir tau( 219) = ( 0.2222222 0.0000000 0.0000000 ) 220 Ir tau( 220) = ( 0.1666667 0.0962250 0.0000000 ) 221 Ir tau( 221) = ( 0.1111111 0.1924501 0.0000000 ) 222 Ir tau( 222) = ( 0.0555556 0.2886751 0.0000000 ) 223 Ir tau( 223) = ( 0.0000000 0.3849002 0.0000000 ) 224 Ir tau( 224) = ( -0.0555556 0.4811252 0.0000000 ) 225 Ir tau( 225) = ( -0.1111111 0.5773503 0.0000000 ) 226 Ir tau( 226) = ( -0.1666667 0.6735753 0.0000000 ) 227 Ir tau( 227) = ( -0.2222222 0.7698004 0.0000000 ) 228 Ir tau( 228) = ( 0.3333333 0.0000000 0.0000000 ) 229 Ir tau( 229) = ( 0.2777778 0.0962250 0.0000000 ) 230 Ir tau( 230) = ( 0.2222222 0.1924501 0.0000000 ) 231 Ir tau( 231) = ( 0.1666667 0.2886751 0.0000000 ) 232 Ir tau( 232) = ( 0.1111111 0.3849002 0.0000000 ) 233 Ir tau( 233) = ( 0.0555556 0.4811252 0.0000000 ) 234 Ir tau( 234) = ( -0.0000000 0.5773503 0.0000000 ) 235 Ir tau( 235) = ( -0.0555556 0.6735753 0.0000000 ) 236 Ir tau( 236) = ( -0.1111111 0.7698004 0.0000000 ) 237 Ir tau( 237) = ( 0.4444444 0.0000000 0.0000000 ) 238 Ir tau( 238) = ( 0.3888889 0.0962250 0.0000000 ) 239 Ir tau( 239) = ( 0.3333333 0.1924501 0.0000000 ) 240 Ir tau( 240) = ( 0.2777778 0.2886751 0.0000000 ) 241 Ir tau( 241) = ( 0.2222222 0.3849002 0.0000000 ) 242 Ir tau( 242) = ( 0.1666667 0.4811252 0.0000000 ) 243 Ir tau( 243) = ( 0.1111111 0.5773503 0.0000000 ) 244 Ir tau( 244) = ( 0.0555556 0.6735753 0.0000000 ) 245 Ir tau( 245) = ( -0.0000000 0.7698004 0.0000000 ) 246 Ir tau( 246) = ( 0.5555556 0.0000000 0.0000000 ) 247 Ir tau( 247) = ( 0.5000000 0.0962250 0.0000000 ) 248 Ir tau( 248) = ( 0.4444444 0.1924501 0.0000000 ) 249 Ir tau( 249) = ( 0.3888889 0.2886751 0.0000000 ) 250 Ir tau( 250) = ( 0.3333333 0.3849002 0.0000000 ) 251 Ir tau( 251) = ( 0.2777778 0.4811252 0.0000000 ) 252 Ir tau( 252) = ( 0.2222222 0.5773503 0.0000000 ) 253 Ir tau( 253) = ( 0.1666667 0.6735753 0.0000000 ) 254 Ir tau( 254) = ( 0.1111111 0.7698004 0.0000000 ) 255 Ir tau( 255) = ( 0.6666667 0.0000000 0.0000000 ) 256 Ir tau( 256) = ( 0.6111111 0.0962250 0.0000000 ) 257 Ir tau( 257) = ( 0.5555556 0.1924501 0.0000000 ) 258 Ir tau( 258) = ( 0.5000000 0.2886751 0.0000000 ) 259 Ir tau( 259) = ( 0.4444444 0.3849002 0.0000000 ) 260 Ir tau( 260) = ( 0.3888889 0.4811252 0.0000000 ) 261 Ir tau( 261) = ( 0.3333333 0.5773503 0.0000000 ) 262 Ir tau( 262) = ( 0.2777778 0.6735753 0.0000000 ) 263 Ir tau( 263) = ( 0.2222222 0.7698004 0.0000000 ) 264 Ir tau( 264) = ( 0.7777778 0.0000000 0.0000000 ) 265 Ir tau( 265) = ( 0.7222222 0.0962250 0.0000000 ) 266 Ir tau( 266) = ( 0.6666667 0.1924501 0.0000000 ) 267 Ir tau( 267) = ( 0.6111111 0.2886751 0.0000000 ) 268 Ir tau( 268) = ( 0.5555556 0.3849002 0.0000000 ) 269 Ir tau( 269) = ( 0.5000000 0.4811252 0.0000000 ) 270 Ir tau( 270) = ( 0.4444444 0.5773503 0.0000000 ) 271 Ir tau( 271) = ( 0.3888889 0.6735753 0.0000000 ) 272 Ir tau( 272) = ( 0.3333333 0.7698004 0.0000000 ) 273 Ir tau( 273) = ( 0.8888889 0.0000000 0.0000000 ) 274 Ir tau( 274) = ( 0.8333333 0.0962250 0.0000000 ) 275 Ir tau( 275) = ( 0.7777778 0.1924501 0.0000000 ) 276 Ir tau( 276) = ( 0.7222222 0.2886751 0.0000000 ) 277 Ir tau( 277) = ( 0.6666667 0.3849002 0.0000000 ) 278 Ir tau( 278) = ( 0.6111111 0.4811252 0.0000000 ) 279 Ir tau( 279) = ( 0.5555556 0.5773503 0.0000000 ) 280 Ir tau( 280) = ( 0.5000000 0.6735753 0.0000000 ) 281 Ir tau( 281) = ( 0.4444444 0.7698004 0.0000000 ) 282 Ir tau( 282) = ( 0.0555556 -0.0320750 0.0908986 ) 283 Ir tau( 283) = ( 0.0000000 0.0641500 0.0908986 ) 284 Ir tau( 284) = ( -0.0555556 0.1603751 0.0908986 ) 285 Ir tau( 285) = ( -0.1111111 0.2566001 0.0908986 ) 286 Ir tau( 286) = ( -0.1666667 0.3528252 0.0908986 ) 287 Ir tau( 287) = ( -0.2222222 0.4490502 0.0908986 ) 288 Ir tau( 288) = ( -0.2777778 0.5452753 0.0908986 ) 289 Ir tau( 289) = ( -0.3333333 0.6415003 0.0908986 ) 290 Ir tau( 290) = ( -0.3888889 0.7377253 0.0908986 ) 291 Ir tau( 291) = ( 0.1666667 -0.0320750 0.0908986 ) 292 Ir tau( 292) = ( 0.1111111 0.0641500 0.0908986 ) 293 Ir tau( 293) = ( 0.0555556 0.1603751 0.0908986 ) 294 Ir tau( 294) = ( 0.0000000 0.2566001 0.0908986 ) 295 Ir tau( 295) = ( -0.0555556 0.3528252 0.0908986 ) 296 Ir tau( 296) = ( -0.1111111 0.4490502 0.0908986 ) 297 Ir tau( 297) = ( -0.1666667 0.5452753 0.0908986 ) 298 Ir tau( 298) = ( -0.2222222 0.6415003 0.0908986 ) 299 Ir tau( 299) = ( -0.2777778 0.7377253 0.0908986 ) 300 Ir tau( 300) = ( 0.2777778 -0.0320750 0.0908986 ) 301 Ir tau( 301) = ( 0.2222222 0.0641500 0.0908986 ) 302 Ir tau( 302) = ( 0.1666667 0.1603751 0.0908986 ) 303 Ir tau( 303) = ( 0.1111111 0.2566001 0.0908986 ) 304 Ir tau( 304) = ( 0.0555556 0.3528252 0.0908986 ) 305 Ir tau( 305) = ( 0.0000000 0.4490502 0.0908986 ) 306 Ir tau( 306) = ( -0.0555556 0.5452753 0.0908986 ) 307 Ir tau( 307) = ( -0.1111111 0.6415003 0.0908986 ) 308 Ir tau( 308) = ( -0.1666667 0.7377253 0.0908986 ) 309 Ir tau( 309) = ( 0.3888889 -0.0320750 0.0908986 ) 310 Ir tau( 310) = ( 0.3333333 0.0641500 0.0908986 ) 311 Ir tau( 311) = ( 0.2777778 0.1603751 0.0908986 ) 312 Ir tau( 312) = ( 0.2222222 0.2566001 0.0908986 ) 313 Ir tau( 313) = ( 0.1666667 0.3528252 0.0908986 ) 314 Ir tau( 314) = ( 0.1111111 0.4490502 0.0908986 ) 315 Ir tau( 315) = ( 0.0555556 0.5452753 0.0908986 ) 316 Ir tau( 316) = ( 0.0000000 0.6415003 0.0908986 ) 317 Ir tau( 317) = ( -0.0555556 0.7377253 0.0908986 ) 318 Ir tau( 318) = ( 0.5000000 -0.0320750 0.0908986 ) 319 Ir tau( 319) = ( 0.4444444 0.0641500 0.0908986 ) 320 Ir tau( 320) = ( 0.3888889 0.1603751 0.0908986 ) 321 Ir tau( 321) = ( 0.3333333 0.2566001 0.0908986 ) 322 Ir tau( 322) = ( 0.2777778 0.3528252 0.0908986 ) 323 Ir tau( 323) = ( 0.2222222 0.4490502 0.0908986 ) 324 Ir tau( 324) = ( 0.1666667 0.5452753 0.0908986 ) 325 Ir tau( 325) = ( 0.1111111 0.6415003 0.0908986 ) 326 Ir tau( 326) = ( 0.0555556 0.7377253 0.0908986 ) 327 Ir tau( 327) = ( 0.6111111 -0.0320750 0.0908986 ) 328 Ir tau( 328) = ( 0.5555556 0.0641500 0.0908986 ) 329 Ir tau( 329) = ( 0.5000000 0.1603751 0.0908986 ) 330 Ir tau( 330) = ( 0.4444444 0.2566001 0.0908986 ) 331 Ir tau( 331) = ( 0.3888889 0.3528252 0.0908986 ) 332 Ir tau( 332) = ( 0.3333333 0.4490502 0.0908986 ) 333 Ir tau( 333) = ( 0.2777778 0.5452753 0.0908986 ) 334 Ir tau( 334) = ( 0.2222222 0.6415003 0.0908986 ) 335 Ir tau( 335) = ( 0.1666667 0.7377253 0.0908986 ) 336 Ir tau( 336) = ( 0.7222222 -0.0320750 0.0908986 ) 337 Ir tau( 337) = ( 0.6666667 0.0641500 0.0908986 ) 338 Ir tau( 338) = ( 0.6111111 0.1603751 0.0908986 ) 339 Ir tau( 339) = ( 0.5555556 0.2566001 0.0908986 ) 340 Ir tau( 340) = ( 0.5000000 0.3528252 0.0908986 ) 341 Ir tau( 341) = ( 0.4444444 0.4490502 0.0908986 ) 342 Ir tau( 342) = ( 0.3888889 0.5452753 0.0908986 ) 343 Ir tau( 343) = ( 0.3333333 0.6415003 0.0908986 ) 344 Ir tau( 344) = ( 0.2777778 0.7377253 0.0908986 ) 345 Ir tau( 345) = ( 0.8333333 -0.0320750 0.0908986 ) 346 Ir tau( 346) = ( 0.7777778 0.0641500 0.0908986 ) 347 Ir tau( 347) = ( 0.7222222 0.1603751 0.0908986 ) 348 Ir tau( 348) = ( 0.6666667 0.2566001 0.0908986 ) 349 Ir tau( 349) = ( 0.6111111 0.3528252 0.0908986 ) 350 Ir tau( 350) = ( 0.5555556 0.4490502 0.0908986 ) 351 Ir tau( 351) = ( 0.5000000 0.5452753 0.0908986 ) 352 Ir tau( 352) = ( 0.4444444 0.6415003 0.0908986 ) 353 Ir tau( 353) = ( 0.3888889 0.7377253 0.0908986 ) 354 Ir tau( 354) = ( 0.9444444 -0.0320750 0.0908986 ) 355 Ir tau( 355) = ( 0.8888889 0.0641500 0.0908986 ) 356 Ir tau( 356) = ( 0.8333333 0.1603751 0.0908986 ) 357 Ir tau( 357) = ( 0.7777778 0.2566001 0.0908986 ) 358 Ir tau( 358) = ( 0.7222222 0.3528252 0.0908986 ) 359 Ir tau( 359) = ( 0.6666667 0.4490502 0.0908986 ) 360 Ir tau( 360) = ( 0.6111111 0.5452753 0.0908986 ) 361 Ir tau( 361) = ( 0.5555556 0.6415003 0.0908986 ) 362 Ir tau( 362) = ( 0.5000000 0.7377253 0.0908986 ) 363 Ir tau( 363) = ( -0.0555556 0.0320750 0.1817972 ) 364 Ir tau( 364) = ( -0.1111111 0.1283001 0.1817972 ) 365 Ir tau( 365) = ( -0.1666667 0.2245251 0.1817972 ) 366 Ir tau( 366) = ( -0.2222222 0.3207501 0.1817972 ) 367 Ir tau( 367) = ( -0.2777778 0.4169752 0.1817972 ) 368 Ir tau( 368) = ( -0.3333333 0.5132002 0.1817972 ) 369 Ir tau( 369) = ( -0.3888889 0.6094253 0.1817972 ) 370 Ir tau( 370) = ( -0.4444444 0.7056503 0.1817972 ) 371 Ir tau( 371) = ( -0.5000000 0.8018754 0.1817972 ) 372 Ir tau( 372) = ( 0.0555556 0.0320750 0.1817972 ) 373 Ir tau( 373) = ( -0.0000000 0.1283001 0.1817972 ) 374 Ir tau( 374) = ( -0.0555556 0.2245251 0.1817972 ) 375 Ir tau( 375) = ( -0.1111111 0.3207501 0.1817972 ) 376 Ir tau( 376) = ( -0.1666667 0.4169752 0.1817972 ) 377 Ir tau( 377) = ( -0.2222222 0.5132002 0.1817972 ) 378 Ir tau( 378) = ( -0.2777778 0.6094253 0.1817972 ) 379 Ir tau( 379) = ( -0.3333333 0.7056503 0.1817972 ) 380 Ir tau( 380) = ( -0.3888889 0.8018754 0.1817972 ) 381 Ir tau( 381) = ( 0.1666667 0.0320750 0.1817972 ) 382 Ir tau( 382) = ( 0.1111111 0.1283001 0.1817972 ) 383 Ir tau( 383) = ( 0.0555556 0.2245251 0.1817972 ) 384 Ir tau( 384) = ( 0.0000000 0.3207501 0.1817972 ) 385 Ir tau( 385) = ( -0.0555556 0.4169752 0.1817972 ) 386 Ir tau( 386) = ( -0.1111111 0.5132002 0.1817972 ) 387 Ir tau( 387) = ( -0.1666667 0.6094253 0.1817972 ) 388 Ir tau( 388) = ( -0.2222222 0.7056503 0.1817972 ) 389 Ir tau( 389) = ( -0.2777778 0.8018754 0.1817972 ) 390 Ir tau( 390) = ( 0.2777778 0.0320750 0.1817972 ) 391 Ir tau( 391) = ( 0.2222222 0.1283001 0.1817972 ) 392 Ir tau( 392) = ( 0.1666667 0.2245251 0.1817972 ) 393 Ir tau( 393) = ( 0.1111111 0.3207501 0.1817972 ) 394 Ir tau( 394) = ( 0.0555556 0.4169752 0.1817972 ) 395 Ir tau( 395) = ( 0.0000000 0.5132002 0.1817972 ) 396 Ir tau( 396) = ( -0.0555556 0.6094253 0.1817972 ) 397 Ir tau( 397) = ( -0.1111111 0.7056503 0.1817972 ) 398 Ir tau( 398) = ( -0.1666667 0.8018754 0.1817972 ) 399 Ir tau( 399) = ( 0.3888889 0.0320750 0.1817972 ) 400 Ir tau( 400) = ( 0.3333333 0.1283001 0.1817972 ) 401 Ir tau( 401) = ( 0.2777778 0.2245251 0.1817972 ) 402 Ir tau( 402) = ( 0.2222222 0.3207501 0.1817972 ) 403 Ir tau( 403) = ( 0.1666667 0.4169752 0.1817972 ) 404 Ir tau( 404) = ( 0.1111111 0.5132002 0.1817972 ) 405 Ir tau( 405) = ( 0.0555556 0.6094253 0.1817972 ) 406 Ir tau( 406) = ( 0.0000000 0.7056503 0.1817972 ) 407 Ir tau( 407) = ( -0.0555556 0.8018754 0.1817972 ) 408 Ir tau( 408) = ( 0.5000000 0.0320750 0.1817972 ) 409 Ir tau( 409) = ( 0.4444444 0.1283001 0.1817972 ) 410 Ir tau( 410) = ( 0.3888889 0.2245251 0.1817972 ) 411 Ir tau( 411) = ( 0.3333333 0.3207501 0.1817972 ) 412 Ir tau( 412) = ( 0.2777778 0.4169752 0.1817972 ) 413 Ir tau( 413) = ( 0.2222222 0.5132002 0.1817972 ) 414 Ir tau( 414) = ( 0.1666667 0.6094253 0.1817972 ) 415 Ir tau( 415) = ( 0.1111111 0.7056503 0.1817972 ) 416 Ir tau( 416) = ( 0.0555556 0.8018754 0.1817972 ) 417 Ir tau( 417) = ( 0.6111111 0.0320750 0.1817972 ) 418 Ir tau( 418) = ( 0.5555556 0.1283001 0.1817972 ) 419 Ir tau( 419) = ( 0.5000000 0.2245251 0.1817972 ) 420 Ir tau( 420) = ( 0.4444444 0.3207501 0.1817972 ) 421 Ir tau( 421) = ( 0.3888889 0.4169752 0.1817972 ) 422 Ir tau( 422) = ( 0.3333333 0.5132002 0.1817972 ) 423 Ir tau( 423) = ( 0.2777778 0.6094253 0.1817972 ) 424 Ir tau( 424) = ( 0.2222222 0.7056503 0.1817972 ) 425 Ir tau( 425) = ( 0.1666667 0.8018754 0.1817972 ) 426 Ir tau( 426) = ( 0.7222222 0.0320750 0.1817972 ) 427 Ir tau( 427) = ( 0.6666667 0.1283001 0.1817972 ) 428 Ir tau( 428) = ( 0.6111111 0.2245251 0.1817972 ) 429 Ir tau( 429) = ( 0.5555556 0.3207501 0.1817972 ) 430 Ir tau( 430) = ( 0.5000000 0.4169752 0.1817972 ) 431 Ir tau( 431) = ( 0.4444444 0.5132002 0.1817972 ) 432 Ir tau( 432) = ( 0.3888889 0.6094253 0.1817972 ) 433 Ir tau( 433) = ( 0.3333333 0.7056503 0.1817972 ) 434 Ir tau( 434) = ( 0.2777778 0.8018754 0.1817972 ) 435 Ir tau( 435) = ( 0.8333333 0.0320750 0.1817972 ) 436 Ir tau( 436) = ( 0.7777778 0.1283001 0.1817972 ) 437 Ir tau( 437) = ( 0.7222222 0.2245251 0.1817972 ) 438 Ir tau( 438) = ( 0.6666667 0.3207501 0.1817972 ) 439 Ir tau( 439) = ( 0.6111111 0.4169752 0.1817972 ) 440 Ir tau( 440) = ( 0.5555556 0.5132002 0.1817972 ) 441 Ir tau( 441) = ( 0.5000000 0.6094253 0.1817972 ) 442 Ir tau( 442) = ( 0.4444444 0.7056503 0.1817972 ) 443 Ir tau( 443) = ( 0.3888889 0.8018754 0.1817972 ) 444 Ir tau( 444) = ( 0.0000000 0.0000000 0.2726958 ) 445 Ir tau( 445) = ( -0.0555556 0.0962250 0.2726958 ) 446 Ir tau( 446) = ( -0.1111111 0.1924501 0.2726958 ) 447 Ir tau( 447) = ( -0.1666667 0.2886751 0.2726958 ) 448 Ir tau( 448) = ( -0.2222222 0.3849002 0.2726958 ) 449 Ir tau( 449) = ( -0.2777778 0.4811252 0.2726958 ) 450 Ir tau( 450) = ( -0.3333333 0.5773503 0.2726958 ) 451 Ir tau( 451) = ( -0.3888889 0.6735753 0.2726958 ) 452 Ir tau( 452) = ( -0.4444444 0.7698004 0.2726958 ) 453 Ir tau( 453) = ( 0.1111111 0.0000000 0.2726958 ) 454 Ir tau( 454) = ( 0.0555556 0.0962250 0.2726958 ) 455 Ir tau( 455) = ( 0.0000000 0.1924501 0.2726958 ) 456 Ir tau( 456) = ( -0.0555556 0.2886751 0.2726958 ) 457 Ir tau( 457) = ( -0.1111111 0.3849002 0.2726958 ) 458 Ir tau( 458) = ( -0.1666667 0.4811252 0.2726958 ) 459 Ir tau( 459) = ( -0.2222222 0.5773503 0.2726958 ) 460 Ir tau( 460) = ( -0.2777778 0.6735753 0.2726958 ) 461 Ir tau( 461) = ( -0.3333333 0.7698004 0.2726958 ) 462 Ir tau( 462) = ( 0.2222222 0.0000000 0.2726958 ) 463 Ir tau( 463) = ( 0.1666667 0.0962250 0.2726958 ) 464 Ir tau( 464) = ( 0.1111111 0.1924501 0.2726958 ) 465 Ir tau( 465) = ( 0.0555556 0.2886751 0.2726958 ) 466 Ir tau( 466) = ( 0.0000000 0.3849002 0.2726958 ) 467 Ir tau( 467) = ( -0.0555556 0.4811252 0.2726958 ) 468 Ir tau( 468) = ( -0.1111111 0.5773503 0.2726958 ) 469 Ir tau( 469) = ( -0.1666667 0.6735753 0.2726958 ) 470 Ir tau( 470) = ( -0.2222222 0.7698004 0.2726958 ) 471 Ir tau( 471) = ( 0.3333333 0.0000000 0.2726958 ) 472 Ir tau( 472) = ( 0.2777778 0.0962250 0.2726958 ) 473 Ir tau( 473) = ( 0.2222222 0.1924501 0.2726958 ) 474 Ir tau( 474) = ( 0.1666667 0.2886751 0.2726958 ) 475 Ir tau( 475) = ( 0.1111111 0.3849002 0.2726958 ) 476 Ir tau( 476) = ( 0.0555556 0.4811252 0.2726958 ) 477 Ir tau( 477) = ( -0.0000000 0.5773503 0.2726958 ) 478 Ir tau( 478) = ( -0.0555556 0.6735753 0.2726958 ) 479 Ir tau( 479) = ( -0.1111111 0.7698004 0.2726958 ) 480 Ir tau( 480) = ( 0.4444444 0.0000000 0.2726958 ) 481 Ir tau( 481) = ( 0.3888889 0.0962250 0.2726958 ) 482 Ir tau( 482) = ( 0.3333333 0.1924501 0.2726958 ) 483 Ir tau( 483) = ( 0.2777778 0.2886751 0.2726958 ) 484 Ir tau( 484) = ( 0.2222222 0.3849002 0.2726958 ) 485 Ir tau( 485) = ( 0.1666667 0.4811252 0.2726958 ) 486 Ir tau( 486) = ( 0.1111111 0.5773503 0.2726958 ) 487 Ir tau( 487) = ( 0.0555556 0.6735753 0.2726958 ) 488 Ir tau( 488) = ( -0.0000000 0.7698004 0.2726958 ) 489 Ir tau( 489) = ( 0.5555556 0.0000000 0.2726958 ) 490 Ir tau( 490) = ( 0.5000000 0.0962250 0.2726958 ) 491 Ir tau( 491) = ( 0.4444444 0.1924501 0.2726958 ) 492 Ir tau( 492) = ( 0.3888889 0.2886751 0.2726958 ) 493 Ir tau( 493) = ( 0.3333333 0.3849002 0.2726958 ) 494 Ir tau( 494) = ( 0.2777778 0.4811252 0.2726958 ) 495 Ir tau( 495) = ( 0.2222222 0.5773503 0.2726958 ) 496 Ir tau( 496) = ( 0.1666667 0.6735753 0.2726958 ) 497 Ir tau( 497) = ( 0.1111111 0.7698004 0.2726958 ) 498 Ir tau( 498) = ( 0.6666667 0.0000000 0.2726958 ) 499 Ir tau( 499) = ( 0.6111111 0.0962250 0.2726958 ) 500 Ir tau( 500) = ( 0.5555556 0.1924501 0.2726958 ) 501 Ir tau( 501) = ( 0.5000000 0.2886751 0.2726958 ) 502 Ir tau( 502) = ( 0.4444444 0.3849002 0.2726958 ) 503 Ir tau( 503) = ( 0.3888889 0.4811252 0.2726958 ) 504 Ir tau( 504) = ( 0.3333333 0.5773503 0.2726958 ) 505 Ir tau( 505) = ( 0.2777778 0.6735753 0.2726958 ) 506 Ir tau( 506) = ( 0.2222222 0.7698004 0.2726958 ) 507 Ir tau( 507) = ( 0.7777778 0.0000000 0.2726958 ) 508 Ir tau( 508) = ( 0.7222222 0.0962250 0.2726958 ) 509 Ir tau( 509) = ( 0.6666667 0.1924501 0.2726958 ) 510 Ir tau( 510) = ( 0.6111111 0.2886751 0.2726958 ) 511 Ir tau( 511) = ( 0.5555556 0.3849002 0.2726958 ) 512 Ir tau( 512) = ( 0.5000000 0.4811252 0.2726958 ) 513 Ir tau( 513) = ( 0.4444444 0.5773503 0.2726958 ) 514 Ir tau( 514) = ( 0.3888889 0.6735753 0.2726958 ) 515 Ir tau( 515) = ( 0.3333333 0.7698004 0.2726958 ) 516 Ir tau( 516) = ( 0.8888889 0.0000000 0.2726958 ) 517 Ir tau( 517) = ( 0.8333333 0.0962250 0.2726958 ) 518 Ir tau( 518) = ( 0.7777778 0.1924501 0.2726958 ) 519 Ir tau( 519) = ( 0.7222222 0.2886751 0.2726958 ) 520 Ir tau( 520) = ( 0.6666667 0.3849002 0.2726958 ) 521 Ir tau( 521) = ( 0.6111111 0.4811252 0.2726958 ) 522 Ir tau( 522) = ( 0.5555556 0.5773503 0.2726958 ) 523 Ir tau( 523) = ( 0.5000000 0.6735753 0.2726958 ) 524 Ir tau( 524) = ( 0.4444444 0.7698004 0.2726958 ) 525 Ir tau( 525) = ( 0.0555556 -0.0320750 0.3632356 ) 526 Ir tau( 526) = ( 0.0000000 0.0641500 0.3632356 ) 527 Ir tau( 527) = ( -0.0555556 0.1603751 0.3632356 ) 528 Ir tau( 528) = ( -0.1111111 0.2566001 0.3632356 ) 529 Ir tau( 529) = ( -0.1666667 0.3528252 0.3632356 ) 530 Ir tau( 530) = ( -0.2222222 0.4490502 0.3632356 ) 531 Ir tau( 531) = ( -0.2777778 0.5452753 0.3632356 ) 532 Ir tau( 532) = ( -0.3333333 0.6415003 0.3632356 ) 533 Ir tau( 533) = ( -0.3888889 0.7377253 0.3632356 ) 534 Ir tau( 534) = ( 0.1666667 -0.0320750 0.3632356 ) 535 Ir tau( 535) = ( 0.1111111 0.0641500 0.3632356 ) 536 Ir tau( 536) = ( 0.0555556 0.1603751 0.3632356 ) 537 Ir tau( 537) = ( 0.0000000 0.2566001 0.3632356 ) 538 Ir tau( 538) = ( -0.0555556 0.3528252 0.3632356 ) 539 Ir tau( 539) = ( -0.1111111 0.4490502 0.3632356 ) 540 Ir tau( 540) = ( -0.1666667 0.5452753 0.3632356 ) 541 Ir tau( 541) = ( -0.2222222 0.6415003 0.3632356 ) 542 Ir tau( 542) = ( -0.2777778 0.7377253 0.3632356 ) 543 Ir tau( 543) = ( 0.2777778 -0.0320750 0.3632356 ) 544 Ir tau( 544) = ( 0.2222222 0.0641500 0.3632356 ) 545 Ir tau( 545) = ( 0.1666667 0.1603751 0.3632356 ) 546 Ir tau( 546) = ( 0.1111111 0.2566001 0.3632356 ) 547 Ir tau( 547) = ( 0.0555556 0.3528252 0.3632356 ) 548 Ir tau( 548) = ( 0.0000000 0.4490502 0.3632356 ) 549 Ir tau( 549) = ( -0.0555556 0.5452753 0.3632356 ) 550 Ir tau( 550) = ( -0.1111111 0.6415003 0.3632356 ) 551 Ir tau( 551) = ( -0.1666667 0.7377253 0.3632356 ) 552 Ir tau( 552) = ( 0.3888889 -0.0320750 0.3632356 ) 553 Ir tau( 553) = ( 0.3333333 0.0641500 0.3632356 ) 554 Ir tau( 554) = ( 0.2777778 0.1603751 0.3632356 ) 555 Ir tau( 555) = ( 0.2222222 0.2566001 0.3632356 ) 556 Ir tau( 556) = ( 0.1666667 0.3528252 0.3632356 ) 557 Ir tau( 557) = ( 0.1111111 0.4490502 0.3632356 ) 558 Ir tau( 558) = ( 0.0555556 0.5452753 0.3632356 ) 559 Ir tau( 559) = ( 0.0000000 0.6415003 0.3632356 ) 560 Ir tau( 560) = ( -0.0555556 0.7377253 0.3632356 ) 561 Ir tau( 561) = ( 0.5000000 -0.0320750 0.3632356 ) 562 Ir tau( 562) = ( 0.4444444 0.0641500 0.3632356 ) 563 Ir tau( 563) = ( 0.3888889 0.1603751 0.3632356 ) 564 Ir tau( 564) = ( 0.3333333 0.2566001 0.3632356 ) 565 Ir tau( 565) = ( 0.2777778 0.3528252 0.3632356 ) 566 Ir tau( 566) = ( 0.2222222 0.4490502 0.3632356 ) 567 Ir tau( 567) = ( 0.1666667 0.5452753 0.3632356 ) 568 Ir tau( 568) = ( 0.1111111 0.6415003 0.3632356 ) 569 Ir tau( 569) = ( 0.0555556 0.7377253 0.3632356 ) 570 Ir tau( 570) = ( 0.6111111 -0.0320750 0.3632356 ) 571 Ir tau( 571) = ( 0.5555556 0.0641500 0.3632356 ) 572 Ir tau( 572) = ( 0.5000000 0.1603751 0.3632356 ) 573 Ir tau( 573) = ( 0.4444444 0.2566001 0.3632356 ) 574 Ir tau( 574) = ( 0.3888889 0.3528252 0.3632356 ) 575 Ir tau( 575) = ( 0.3333333 0.4490502 0.3632356 ) 576 Ir tau( 576) = ( 0.2777778 0.5452753 0.3632356 ) 577 Ir tau( 577) = ( 0.2222222 0.6415003 0.3632356 ) 578 Ir tau( 578) = ( 0.1666667 0.7377253 0.3632356 ) 579 Ir tau( 579) = ( 0.7222222 -0.0320750 0.3632356 ) 580 Ir tau( 580) = ( 0.6666667 0.0641500 0.3632356 ) 581 Ir tau( 581) = ( 0.6111111 0.1603751 0.3632356 ) 582 Ir tau( 582) = ( 0.5555556 0.2566001 0.3632356 ) 583 Ir tau( 583) = ( 0.5000000 0.3528252 0.3632356 ) 584 Ir tau( 584) = ( 0.4444444 0.4490502 0.3632356 ) 585 Ir tau( 585) = ( 0.3888889 0.5452753 0.3632356 ) 586 Ir tau( 586) = ( 0.3333333 0.6415003 0.3632356 ) 587 Ir tau( 587) = ( 0.2777778 0.7377253 0.3632356 ) 588 Ir tau( 588) = ( 0.8333333 -0.0320750 0.3632356 ) 589 Ir tau( 589) = ( 0.7777778 0.0641500 0.3632356 ) 590 Ir tau( 590) = ( 0.7222222 0.1603751 0.3632356 ) 591 Ir tau( 591) = ( 0.6666667 0.2566001 0.3632356 ) 592 Ir tau( 592) = ( 0.6111111 0.3528252 0.3632356 ) 593 Ir tau( 593) = ( 0.5555556 0.4490502 0.3632356 ) 594 Ir tau( 594) = ( 0.5000000 0.5452753 0.3632356 ) 595 Ir tau( 595) = ( 0.4444444 0.6415003 0.3632356 ) 596 Ir tau( 596) = ( 0.3888889 0.7377253 0.3632356 ) 597 Ir tau( 597) = ( 0.9444444 -0.0320750 0.3632356 ) 598 Ir tau( 598) = ( 0.8888889 0.0641500 0.3632356 ) 599 Ir tau( 599) = ( 0.8333333 0.1603751 0.3632356 ) 600 Ir tau( 600) = ( 0.7777778 0.2566001 0.3632356 ) 601 Ir tau( 601) = ( 0.7222222 0.3528252 0.3632356 ) 602 Ir tau( 602) = ( 0.6666667 0.4490502 0.3632356 ) 603 Ir tau( 603) = ( 0.6111111 0.5452753 0.3632356 ) 604 Ir tau( 604) = ( 0.5555556 0.6415003 0.3632356 ) 605 Ir tau( 605) = ( 0.5000000 0.7377253 0.3632356 ) 606 Ir tau( 606) = ( -0.0555556 0.0320750 0.4521895 ) 607 Ir tau( 607) = ( -0.1111111 0.1283001 0.4521895 ) 608 Ir tau( 608) = ( -0.1666667 0.2245251 0.4521895 ) 609 Ir tau( 609) = ( -0.2222222 0.3207501 0.4521895 ) 610 Ir tau( 610) = ( -0.2777778 0.4169752 0.4521895 ) 611 Ir tau( 611) = ( -0.3333333 0.5132002 0.4521895 ) 612 Ir tau( 612) = ( -0.3888889 0.6094253 0.4521895 ) 613 Ir tau( 613) = ( -0.4444444 0.7056503 0.4521895 ) 614 Ir tau( 614) = ( -0.5000000 0.8018754 0.4521895 ) 615 Ir tau( 615) = ( 0.0555556 0.0320750 0.4521895 ) 616 Ir tau( 616) = ( -0.0000000 0.1283001 0.4521895 ) 617 Ir tau( 617) = ( -0.0555556 0.2245251 0.4521895 ) 618 Ir tau( 618) = ( -0.1111111 0.3207501 0.4521895 ) 619 Ir tau( 619) = ( -0.1666667 0.4169752 0.4521895 ) 620 Ir tau( 620) = ( -0.2222222 0.5132002 0.4521895 ) 621 Ir tau( 621) = ( -0.2777778 0.6094253 0.4521895 ) 622 Ir tau( 622) = ( -0.3333333 0.7056503 0.4521895 ) 623 Ir tau( 623) = ( -0.3888889 0.8018754 0.4521895 ) 624 Ir tau( 624) = ( 0.1666667 0.0320750 0.4521895 ) 625 Ir tau( 625) = ( 0.1111111 0.1283001 0.4521895 ) 626 Ir tau( 626) = ( 0.0555556 0.2245251 0.4521895 ) 627 Ir tau( 627) = ( 0.0000000 0.3207501 0.4521895 ) 628 Ir tau( 628) = ( -0.0555556 0.4169752 0.4521895 ) 629 Ir tau( 629) = ( -0.1111111 0.5132002 0.4521895 ) 630 Ir tau( 630) = ( -0.1666667 0.6094253 0.4521895 ) 631 Ir tau( 631) = ( -0.2222222 0.7056503 0.4521895 ) 632 Ir tau( 632) = ( -0.2777778 0.8018754 0.4521895 ) 633 Ir tau( 633) = ( 0.2777778 0.0320750 0.4521895 ) 634 Ir tau( 634) = ( 0.2222222 0.1283001 0.4521895 ) 635 Ir tau( 635) = ( 0.1666667 0.2245251 0.4521895 ) 636 Ir tau( 636) = ( 0.1111111 0.3207501 0.4521895 ) 637 Ir tau( 637) = ( 0.0555556 0.4169752 0.4521895 ) 638 Ir tau( 638) = ( 0.0000000 0.5132002 0.4521895 ) 639 Ir tau( 639) = ( -0.0555556 0.6094253 0.4521895 ) 640 Ir tau( 640) = ( -0.1111111 0.7056503 0.4521895 ) 641 Ir tau( 641) = ( -0.1666667 0.8018754 0.4521895 ) 642 Ir tau( 642) = ( 0.3888889 0.0320750 0.4521895 ) 643 Ir tau( 643) = ( 0.3333333 0.1283001 0.4521895 ) 644 Ir tau( 644) = ( 0.2777778 0.2245251 0.4521895 ) 645 Ir tau( 645) = ( 0.2222222 0.3207501 0.4521895 ) 646 Ir tau( 646) = ( 0.1666667 0.4169752 0.4521895 ) 647 Ir tau( 647) = ( 0.1111111 0.5132002 0.4521895 ) 648 Ir tau( 648) = ( 0.0555556 0.6094253 0.4521895 ) 649 Ir tau( 649) = ( 0.0000000 0.7056503 0.4521895 ) 650 Ir tau( 650) = ( -0.0555556 0.8018754 0.4521895 ) 651 Ir tau( 651) = ( 0.5000000 0.0320750 0.4521895 ) 652 Ir tau( 652) = ( 0.4444444 0.1283001 0.4521895 ) 653 Ir tau( 653) = ( 0.3888889 0.2245251 0.4521895 ) 654 Ir tau( 654) = ( 0.3333333 0.3207501 0.4521895 ) 655 Ir tau( 655) = ( 0.2777778 0.4169752 0.4521895 ) 656 Ir tau( 656) = ( 0.2222222 0.5132002 0.4521895 ) 657 Ir tau( 657) = ( 0.1666667 0.6094253 0.4521895 ) 658 Ir tau( 658) = ( 0.1111111 0.7056503 0.4521895 ) 659 Ir tau( 659) = ( 0.0555556 0.8018754 0.4521895 ) 660 Ir tau( 660) = ( 0.6111111 0.0320750 0.4521895 ) 661 Ir tau( 661) = ( 0.5555556 0.1283001 0.4521895 ) 662 Ir tau( 662) = ( 0.5000000 0.2245251 0.4521895 ) 663 Ir tau( 663) = ( 0.4444444 0.3207501 0.4521895 ) 664 Ir tau( 664) = ( 0.3888889 0.4169752 0.4521895 ) 665 Ir tau( 665) = ( 0.3333333 0.5132002 0.4521895 ) 666 Ir tau( 666) = ( 0.2777778 0.6094253 0.4521895 ) 667 Ir tau( 667) = ( 0.2222222 0.7056503 0.4521895 ) 668 Ir tau( 668) = ( 0.1666667 0.8018754 0.4521895 ) 669 Ir tau( 669) = ( 0.7222222 0.0320750 0.4521895 ) 670 Ir tau( 670) = ( 0.6666667 0.1283001 0.4521895 ) 671 Ir tau( 671) = ( 0.6111111 0.2245251 0.4521895 ) 672 Ir tau( 672) = ( 0.5555556 0.3207501 0.4521895 ) 673 Ir tau( 673) = ( 0.5000000 0.4169752 0.4521895 ) 674 Ir tau( 674) = ( 0.4444444 0.5132002 0.4521895 ) 675 Ir tau( 675) = ( 0.3888889 0.6094253 0.4521895 ) 676 Ir tau( 676) = ( 0.3333333 0.7056503 0.4521895 ) 677 Ir tau( 677) = ( 0.2777778 0.8018754 0.4521895 ) 678 Ir tau( 678) = ( 0.8333333 0.0320750 0.4521895 ) 679 Ir tau( 679) = ( 0.7777778 0.1283001 0.4521895 ) 680 Ir tau( 680) = ( 0.7222222 0.2245251 0.4521895 ) 681 Ir tau( 681) = ( 0.6666667 0.3207501 0.4521895 ) 682 Ir tau( 682) = ( 0.6111111 0.4169752 0.4521895 ) 683 Ir tau( 683) = ( 0.5555556 0.5132002 0.4521895 ) 684 Ir tau( 684) = ( 0.5000000 0.6094253 0.4521895 ) 685 Ir tau( 685) = ( 0.4444444 0.7056503 0.4521895 ) 686 Ir tau( 686) = ( 0.3888889 0.8018754 0.4521895 ) number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0250 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 6983105 G-vectors FFT dimensions: ( 240, 240, 300) Smooth grid: 2469147 G-vectors FFT dimensions: ( 180, 180, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 36.56 Mb ( 772, 3104) NL pseudopotentials 121.90 Mb ( 772,10348) Each V/rho on FFT grid 3.52 Mb ( 115200, 2) Each G-vector array 0.13 Mb ( 17468) G-vector shells 0.07 Mb ( 8583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 146.26 Mb ( 772,12416) Each subspace H/S matrix 11.98 Mb ( 886, 886) Each matrix 490.12 Mb ( 10348, 3104) Arrays for rho mixing 14.06 Mb ( 115200, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.006209 Check: negative starting charge=(component2): -0.006209 starting charge 5173.93472, renormalised to 5174.00000 negative rho (up, down): 6.209E-03 6.209E-03 Starting wfc are 5174 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 279.6 secs per-process dynamical memory: 511.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.840E-05 5.840E-05 Magnetic moment per site: atom: 1 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.6143 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.6144 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.6145 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.6147 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.6146 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.7211 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.7204 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.7207 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.8535 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.8530 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.8537 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.8611 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.8612 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.8661 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.8656 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.8657 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.8659 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.8748 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.8739 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.8739 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.8739 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.8745 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.8748 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.8740 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.8747 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.8748 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.7409 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.7404 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.7403 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.7410 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.7408 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.7410 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 767.9 secs total energy = -354353.86670254 Ry Harris-Foulkes estimate = -354363.37949553 Ry estimated scf accuracy < 206.16417336 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 2.0 negative rho (up, down): 1.013E-07 1.013E-07 Magnetic moment per site: atom: 1 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.6711 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.6711 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.6711 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.6709 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.6709 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.6709 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.6713 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.6716 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.6715 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.6714 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.6712 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.6710 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6928 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6928 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6935 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6936 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6931 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6928 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6929 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6932 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.8032 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.8027 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.8034 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.8115 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.8113 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.8114 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.8159 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.8159 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.8158 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.8154 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.8155 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.8157 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.8232 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.8232 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.8232 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.8233 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.8227 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.8235 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.7136 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.7136 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.7136 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.7135 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.7134 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.7142 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.7139 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.7141 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.7140 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.7142 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 1172.7 secs total energy = -354347.85097493 Ry Harris-Foulkes estimate = -354356.54176797 Ry estimated scf accuracy < 65.79302583 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.6917 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.6921 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.6920 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.6919 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.6918 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.6916 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7782 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7777 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7784 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7898 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7899 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7900 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7950 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7946 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7948 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7947 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7949 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7980 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7980 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7987 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7980 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7981 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7989 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6978 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6978 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6978 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6980 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6979 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6985 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6986 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6984 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6985 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 1578.6 secs total energy = -354347.11722154 Ry Harris-Foulkes estimate = -354349.25475613 Ry estimated scf accuracy < 11.54666649 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7180 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7179 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6563 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6556 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6559 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7418 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7413 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7420 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7625 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6786 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6786 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6786 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6793 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6793 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6784 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6785 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6792 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6789 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6790 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6791 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6793 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 2008.1 secs total energy = -354345.85519772 Ry Harris-Foulkes estimate = -354347.42830255 Ry estimated scf accuracy < 3.83603198 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 8.0 Magnetic moment per site: atom: 1 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7175 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7177 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7178 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7176 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6530 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6531 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6534 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7399 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7394 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7401 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7530 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7531 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7577 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6767 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6767 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6767 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6774 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6774 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6770 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6773 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6771 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6772 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6774 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 2651.8 secs total energy = -354346.19640536 Ry Harris-Foulkes estimate = -354346.25112983 Ry estimated scf accuracy < 1.62276828 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 5.0 Magnetic moment per site: atom: 1 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7088 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7089 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7090 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7092 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7091 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6507 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6499 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6500 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6503 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7378 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7379 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7374 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7381 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7505 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7506 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7561 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7560 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7580 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7586 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7588 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7587 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7581 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7589 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6717 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6717 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6717 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6712 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6712 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6712 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6718 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6714 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6723 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 3128.7 secs total energy = -354346.02485336 Ry Harris-Foulkes estimate = -354346.21263859 Ry estimated scf accuracy < 1.28532625 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6505 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6502 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6505 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6506 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6498 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6501 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7395 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7396 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7391 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7398 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7518 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7519 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7571 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7598 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7598 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7598 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6725 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6725 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6713 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6719 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6721 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6715 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6716 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6724 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6720 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6722 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6723 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6725 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 3537.7 secs total energy = -354345.98449928 Ry Harris-Foulkes estimate = -354346.05062128 Ry estimated scf accuracy < 1.17028957 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6523 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6524 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6520 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6516 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6519 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7548 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7549 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7598 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7598 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7597 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7593 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7594 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7596 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6734 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6734 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6734 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6740 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6740 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6729 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6729 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6729 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6735 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6731 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6737 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6732 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6739 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6736 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6738 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6740 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 3920.3 secs total energy = -354345.93810656 Ry Harris-Foulkes estimate = -354345.99428136 Ry estimated scf accuracy < 0.62583449 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 negative rho (up, down): 9.551E-04 9.551E-04 Magnetic moment per site: atom: 1 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7053 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6555 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7462 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7457 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7464 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7578 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7579 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7662 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7662 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7662 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7668 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7670 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7669 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7663 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7671 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6767 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6767 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6767 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 4301.7 secs total energy = -354345.89979446 Ry Harris-Foulkes estimate = -354345.94422583 Ry estimated scf accuracy < 0.47090469 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 55.0 negative rho (up, down): 3.357E-02 3.357E-02 Magnetic moment per site: atom: 1 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7059 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7060 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7061 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7453 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7455 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7575 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7573 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7574 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7624 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7623 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7622 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7657 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7659 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6769 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6769 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6768 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 6684.2 secs total energy = -354345.87796383 Ry Harris-Foulkes estimate = -354345.90686594 Ry estimated scf accuracy < 0.35303166 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 1.0 negative rho (up, down): 1.058E-01 1.058E-01 Magnetic moment per site: atom: 1 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7070 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7071 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7449 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7451 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7621 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7655 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7654 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7656 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6759 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 7071.0 secs total energy = -354345.85307941 Ry Harris-Foulkes estimate = -354345.87890804 Ry estimated scf accuracy < 0.21882342 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 33.0 negative rho (up, down): 1.730E-01 1.730E-01 Magnetic moment per site: atom: 1 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7062 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7063 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7064 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6763 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 8585.3 secs total energy = -354345.85585044 Ry Harris-Foulkes estimate = -354345.86017334 Ry estimated scf accuracy < 0.09572073 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.85E-06, avg # of iterations = 20.0 negative rho (up, down): 1.132E-01 1.132E-01 Magnetic moment per site: atom: 1 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7066 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7067 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7068 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7069 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7570 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7569 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7620 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7619 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6766 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6766 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 9463.7 secs total energy = -354345.85197989 Ry Harris-Foulkes estimate = -354345.86516324 Ry estimated scf accuracy < 0.15708116 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.85E-06, avg # of iterations = 20.0 negative rho (up, down): 5.559E-02 5.559E-02 Magnetic moment per site: atom: 1 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7430 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6764 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 10322.6 secs total energy = -354345.84937962 Ry Harris-Foulkes estimate = -354345.85676576 Ry estimated scf accuracy < 0.03027827 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.85E-07, avg # of iterations = 20.0 negative rho (up, down): 4.055E-02 4.055E-02 Magnetic moment per site: atom: 1 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7558 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7559 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7610 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7609 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6763 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 11257.6 secs total energy = -354345.85093202 Ry Harris-Foulkes estimate = -354345.85159087 Ry estimated scf accuracy < 0.03188655 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 1.0 negative rho (up, down): 3.148E-02 3.148E-02 Magnetic moment per site: atom: 1 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7048 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7428 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7631 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6762 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 11646.7 secs total energy = -354345.85108510 Ry Harris-Foulkes estimate = -354345.85109861 Ry estimated scf accuracy < 0.02836442 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 1.0 negative rho (up, down): 5.995E-02 5.995E-02 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7434 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7427 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7435 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7556 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7557 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7608 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7607 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7630 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7638 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6761 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 12032.2 secs total energy = -354345.85424948 Ry Harris-Foulkes estimate = -354345.85138340 Ry estimated scf accuracy < 0.05425515 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 1.0 negative rho (up, down): 3.284E-02 3.284E-02 Magnetic moment per site: atom: 1 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6536 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6537 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7429 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7424 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7432 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7552 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7553 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7626 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7626 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7626 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7632 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7633 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7627 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6747 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6747 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6747 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6748 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6746 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6760 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 12416.1 secs total energy = -354345.85107787 Ry Harris-Foulkes estimate = -354345.85467088 Ry estimated scf accuracy < 0.11023703 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 1.0 negative rho (up, down): 3.395E-03 3.395E-03 Magnetic moment per site: atom: 1 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7054 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7055 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7056 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6538 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6539 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7431 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7426 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7433 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7554 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7555 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7604 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7601 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7606 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7602 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7603 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7605 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7628 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7636 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7634 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7635 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7629 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7637 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6749 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6762 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 12794.2 secs total energy = -354345.84742948 Ry Harris-Foulkes estimate = -354345.85144149 Ry estimated scf accuracy < 0.06152892 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 2.0 negative rho (up, down): 1.576E-04 1.576E-04 Magnetic moment per site: atom: 1 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7049 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7050 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7052 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7436 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6765 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 13192.1 secs total energy = -354345.84719920 Ry Harris-Foulkes estimate = -354345.84891249 Ry estimated scf accuracy < 0.00774072 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 negative rho (up, down): 4.770E-03 4.770E-03 Magnetic moment per site: atom: 1 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7045 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7046 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7047 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7568 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7652 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6765 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6765 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 13620.1 secs total energy = -354345.84829374 Ry Harris-Foulkes estimate = -354345.84824582 Ry estimated scf accuracy < 0.00885836 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 22 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 negative rho (up, down): 7.343E-03 7.343E-03 Magnetic moment per site: atom: 1 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7044 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6551 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6547 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7448 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7644 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6764 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 14021.0 secs total energy = -354345.84843357 Ry Harris-Foulkes estimate = -354345.84847784 Ry estimated scf accuracy < 0.00070747 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 23 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.0 negative rho (up, down): 9.194E-03 9.194E-03 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7440 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7447 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7567 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7618 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7643 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7651 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6755 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6764 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 14484.0 secs total energy = -354345.84856575 Ry Harris-Foulkes estimate = -354345.84847329 Ry estimated scf accuracy < 0.00047794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 24 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-09, avg # of iterations = 2.0 negative rho (up, down): 6.577E-03 6.577E-03 Magnetic moment per site: atom: 1 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6543 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6546 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7439 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7446 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7617 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7642 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7650 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6764 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6764 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 14887.1 secs total energy = -354345.84880129 Ry Harris-Foulkes estimate = -354345.84857404 Ry estimated scf accuracy < 0.00026360 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 25 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 3.0 negative rho (up, down): 5.026E-03 5.026E-03 Magnetic moment per site: atom: 1 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7039 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6540 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7441 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7563 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7639 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7645 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6762 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 15324.1 secs total energy = -354345.84909079 Ry Harris-Foulkes estimate = -354345.84880967 Ry estimated scf accuracy < 0.00019283 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 26 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 3.0 negative rho (up, down): 5.491E-03 5.491E-03 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6548 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6762 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 15788.8 secs total energy = -354345.84912055 Ry Harris-Foulkes estimate = -354345.84911128 Ry estimated scf accuracy < 0.00005168 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 27 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-10, avg # of iterations = 3.0 negative rho (up, down): 5.813E-03 5.813E-03 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6544 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7437 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7444 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6762 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6750 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6762 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 16242.7 secs total energy = -354345.84913622 Ry Harris-Foulkes estimate = -354345.84912411 Ry estimated scf accuracy < 0.00001778 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 28 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.0 negative rho (up, down): 6.688E-03 6.688E-03 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7566 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6753 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6759 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6763 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 16688.1 secs total energy = -354345.84915526 Ry Harris-Foulkes estimate = -354345.84913687 Ry estimated scf accuracy < 0.00001520 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 29 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 4.0 negative rho (up, down): 6.475E-03 6.475E-03 Magnetic moment per site: atom: 1 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 3 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 5 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 7 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 8 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 9 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 10 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 11 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 12 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 13 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 14 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 16 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 17 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 18 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 19 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 20 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 21 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 22 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 23 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 24 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 25 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 26 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 29 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 30 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 31 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 32 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 33 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 34 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 35 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 36 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 37 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 38 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 39 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 40 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 41 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 42 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 43 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 44 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 45 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 46 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 47 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 48 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 49 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 50 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 51 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 52 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 53 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 54 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 55 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 56 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 57 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 58 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 59 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 60 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 61 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 62 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 63 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 64 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 65 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 66 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 67 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 68 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 69 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 70 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 71 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 72 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 73 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 74 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 75 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 76 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 77 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 78 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 79 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 80 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 81 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 82 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 83 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 84 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 85 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 86 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 87 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 88 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 89 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 90 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 91 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 92 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 93 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 94 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 95 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 96 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 97 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 98 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 99 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 100 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 101 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 102 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 103 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 104 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 105 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 106 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 107 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 108 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 109 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 110 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 111 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 112 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 113 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 114 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 115 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 116 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 117 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 118 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 119 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 120 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 121 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 122 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 123 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 124 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 125 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 126 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 127 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 128 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 129 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 130 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 131 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 132 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 133 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 134 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 135 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 136 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 137 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 138 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 139 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 140 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 141 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 142 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 143 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 144 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 145 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 146 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 147 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 148 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 149 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 150 charge: 1.7040 magn: 0.0000 constr: 0.0000 atom: 151 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 152 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 153 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 154 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 155 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 156 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 157 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 158 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 159 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 160 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 161 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 162 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 163 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 164 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 165 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 166 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 167 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 168 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 169 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 170 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 171 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 172 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 173 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 174 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 175 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 176 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 177 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 178 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 179 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 180 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 181 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 182 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 183 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 184 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 185 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 186 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 187 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 188 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 189 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 190 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 191 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 192 charge: 1.7041 magn: 0.0000 constr: 0.0000 atom: 193 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 194 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 195 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 196 charge: 1.7042 magn: 0.0000 constr: 0.0000 atom: 197 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 198 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 199 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 200 charge: 1.7043 magn: 0.0000 constr: 0.0000 atom: 201 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 202 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 203 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 204 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 205 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 206 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 207 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 208 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 209 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 210 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 211 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 212 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 213 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 214 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 215 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 216 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 217 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 218 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 219 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 220 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 221 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 222 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 223 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 224 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 225 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 226 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 227 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 228 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 229 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 230 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 231 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 232 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 233 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 234 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 235 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 236 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 237 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 238 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 239 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 240 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 241 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 242 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 243 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 244 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 245 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 246 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 247 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 248 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 249 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 250 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 251 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 252 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 253 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 254 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 255 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 256 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 257 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 258 charge: 6.6550 magn: 0.0000 constr: 0.0000 atom: 259 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 260 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 261 charge: 6.6549 magn: 0.0000 constr: 0.0000 atom: 262 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 263 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 264 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 265 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 266 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 267 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 268 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 269 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 270 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 271 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 272 charge: 6.6541 magn: 0.0000 constr: 0.0000 atom: 273 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 274 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 275 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 276 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 277 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 278 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 279 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 280 charge: 6.6542 magn: 0.0000 constr: 0.0000 atom: 281 charge: 6.6545 magn: 0.0000 constr: 0.0000 atom: 282 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 283 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 284 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 285 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 286 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 287 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 288 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 289 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 290 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 291 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 292 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 293 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 294 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 295 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 296 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 297 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 298 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 299 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 300 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 301 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 302 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 303 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 304 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 305 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 306 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 307 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 308 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 309 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 310 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 311 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 312 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 313 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 314 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 315 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 316 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 317 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 318 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 319 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 320 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 321 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 322 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 323 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 324 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 325 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 326 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 327 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 328 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 329 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 330 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 331 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 332 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 333 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 334 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 335 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 336 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 337 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 338 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 339 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 340 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 341 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 342 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 343 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 344 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 345 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 346 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 347 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 348 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 349 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 350 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 351 charge: 6.7443 magn: 0.0000 constr: 0.0000 atom: 352 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 353 charge: 6.7442 magn: 0.0000 constr: 0.0000 atom: 354 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 355 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 356 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 357 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 358 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 359 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 360 charge: 6.7438 magn: 0.0000 constr: 0.0000 atom: 361 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 362 charge: 6.7445 magn: 0.0000 constr: 0.0000 atom: 363 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 364 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 365 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 366 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 367 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 368 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 369 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 370 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 371 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 372 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 373 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 374 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 375 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 376 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 377 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 378 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 379 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 380 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 381 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 382 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 383 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 384 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 385 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 386 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 387 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 388 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 389 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 390 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 391 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 392 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 393 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 394 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 395 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 396 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 397 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 398 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 399 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 400 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 401 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 402 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 403 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 404 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 405 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 406 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 407 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 408 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 409 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 410 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 411 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 412 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 413 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 414 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 415 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 416 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 417 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 418 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 419 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 420 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 421 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 422 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 423 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 424 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 425 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 426 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 427 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 428 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 429 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 430 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 431 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 432 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 433 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 434 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 435 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 436 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 437 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 438 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 439 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 440 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 441 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 442 charge: 6.7564 magn: 0.0000 constr: 0.0000 atom: 443 charge: 6.7565 magn: 0.0000 constr: 0.0000 atom: 444 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 445 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 446 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 447 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 448 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 449 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 450 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 451 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 452 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 453 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 454 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 455 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 456 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 457 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 458 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 459 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 460 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 461 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 462 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 463 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 464 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 465 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 466 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 467 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 468 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 469 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 470 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 471 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 472 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 473 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 474 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 475 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 476 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 477 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 478 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 479 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 480 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 481 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 482 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 483 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 484 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 485 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 486 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 487 charge: 6.7614 magn: 0.0000 constr: 0.0000 atom: 488 charge: 6.7611 magn: 0.0000 constr: 0.0000 atom: 489 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 490 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 491 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 492 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 493 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 494 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 495 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 496 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 497 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 498 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 499 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 500 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 501 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 502 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 503 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 504 charge: 6.7616 magn: 0.0000 constr: 0.0000 atom: 505 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 506 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 507 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 508 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 509 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 510 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 511 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 512 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 513 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 514 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 515 charge: 6.7612 magn: 0.0000 constr: 0.0000 atom: 516 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 517 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 518 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 519 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 520 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 521 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 522 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 523 charge: 6.7613 magn: 0.0000 constr: 0.0000 atom: 524 charge: 6.7615 magn: 0.0000 constr: 0.0000 atom: 525 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 526 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 527 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 528 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 529 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 530 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 531 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 532 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 533 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 534 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 535 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 536 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 537 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 538 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 539 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 540 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 541 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 542 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 543 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 544 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 545 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 546 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 547 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 548 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 549 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 550 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 551 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 552 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 553 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 554 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 555 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 556 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 557 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 558 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 559 charge: 6.7640 magn: 0.0000 constr: 0.0000 atom: 560 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 561 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 562 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 563 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 564 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 565 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 566 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 567 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 568 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 569 charge: 6.7646 magn: 0.0000 constr: 0.0000 atom: 570 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 571 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 572 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 573 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 574 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 575 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 576 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 577 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 578 charge: 6.7648 magn: 0.0000 constr: 0.0000 atom: 579 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 580 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 581 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 582 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 583 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 584 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 585 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 586 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 587 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 588 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 589 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 590 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 591 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 592 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 593 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 594 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 595 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 596 charge: 6.7647 magn: 0.0000 constr: 0.0000 atom: 597 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 598 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 599 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 600 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 601 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 602 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 603 charge: 6.7641 magn: 0.0000 constr: 0.0000 atom: 604 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 605 charge: 6.7649 magn: 0.0000 constr: 0.0000 atom: 606 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 607 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 608 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 609 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 610 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 611 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 612 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 613 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 614 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 615 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 616 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 617 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 618 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 619 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 620 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 621 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 622 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 623 charge: 6.6763 magn: 0.0000 constr: 0.0000 atom: 624 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 625 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 626 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 627 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 628 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 629 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 630 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 631 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 632 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 633 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 634 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 635 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 636 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 637 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 638 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 639 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 640 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 641 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 642 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 643 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 644 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 645 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 646 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 647 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 648 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 649 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 650 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 651 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 652 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 653 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 654 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 655 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 656 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 657 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 658 charge: 6.6756 magn: 0.0000 constr: 0.0000 atom: 659 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 660 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 661 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 662 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 663 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 664 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 665 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 666 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 667 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 668 charge: 6.6752 magn: 0.0000 constr: 0.0000 atom: 669 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 670 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 671 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 672 charge: 6.6751 magn: 0.0000 constr: 0.0000 atom: 673 charge: 6.6758 magn: 0.0000 constr: 0.0000 atom: 674 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 675 charge: 6.6754 magn: 0.0000 constr: 0.0000 atom: 676 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 677 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 678 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 679 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 680 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 681 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 682 charge: 6.6757 magn: 0.0000 constr: 0.0000 atom: 683 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 684 charge: 6.6760 magn: 0.0000 constr: 0.0000 atom: 685 charge: 6.6761 magn: 0.0000 constr: 0.0000 atom: 686 charge: 6.6763 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 17185.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (308485 PWs) bands (ev): -12.1374 -11.9108 -11.9057 -11.9057 -11.8956 -11.8956 -11.8898 -11.4301 -11.4301 -11.4301 -11.4299 -11.4299 -11.4299 -11.1956 -11.1954 -11.1954 -11.1952 -11.1952 -11.1950 -10.5019 -10.5019 -10.5019 -10.5019 -10.5019 -10.5019 -10.4916 -10.4916 -10.4916 -10.4916 -10.4916 -10.4916 -10.0341 -10.0341 -10.0341 -10.0341 -10.0341 -10.0341 -9.3498 -9.3498 -9.3498 -9.3498 -9.3498 -9.3497 -9.1220 -9.1220 -9.1220 -9.1220 -9.1220 -9.1220 -9.1218 -9.1218 -9.1218 -9.1218 -9.1218 -9.1218 -8.4499 -8.4499 -8.4499 -8.4499 -8.4499 -8.4499 -7.7999 -7.7999 -7.7999 -7.7999 -7.7999 -7.7999 -7.7896 -7.7896 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7.1473 7.1473 7.1477 7.1477 7.1730 7.1730 7.1758 7.1758 7.1788 7.1788 7.1788 7.1789 7.1789 7.1789 7.1801 7.1801 7.1801 7.1801 7.1801 7.1801 7.1802 7.1802 7.1802 7.1802 7.1802 7.1802 7.2295 7.2295 7.2295 7.2295 7.2295 7.2295 7.2628 7.2628 7.2724 7.2724 7.2724 7.2724 7.2724 7.2724 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3408 7.3408 7.3408 7.3408 7.3408 7.3408 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3555 7.3555 7.3555 7.3555 7.3555 7.3555 7.3623 7.3623 7.3623 7.3624 7.3624 7.3625 7.3732 7.3732 7.3733 7.3733 7.3733 7.3733 7.3735 7.3735 7.3735 7.3746 7.3746 7.3746 7.3746 7.3747 7.3747 7.3805 7.3805 7.3805 7.3831 7.3831 7.3831 7.3831 7.3831 7.3831 7.3905 7.3905 7.3905 7.3905 7.3905 7.3905 7.4390 7.4390 7.4390 7.4390 7.4390 7.4390 7.4892 7.4892 7.5148 7.5148 7.5148 7.5148 7.5148 7.5148 7.5160 7.5160 7.5160 7.5161 7.5161 7.5161 7.5289 7.5289 7.5289 7.5290 7.5290 7.5290 7.5399 7.5399 7.5399 7.5399 7.5399 7.5399 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5401 7.5401 7.5401 7.5401 7.5593 7.5593 7.5595 7.5595 7.5601 7.5601 7.5604 7.5604 7.5611 7.5611 7.5612 7.5612 7.6123 7.6123 7.6123 7.6123 7.6123 7.6123 7.6755 7.6755 7.6755 7.6755 7.6755 7.6755 7.6968 7.6968 7.6968 7.6968 7.6968 7.6968 7.7064 7.7064 7.7064 7.7064 7.7064 7.7064 7.8332 7.8332 7.8332 7.8332 7.8337 7.8337 7.8339 7.8339 7.8343 7.8343 7.8344 7.8344 7.8412 7.8412 7.8412 7.8412 7.8412 7.8412 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8495 7.8495 7.8495 7.8495 7.8495 7.8495 7.9246 7.9246 7.9246 7.9246 7.9246 7.9246 7.9471 7.9471 7.9471 7.9471 7.9471 7.9471 8.0205 8.0205 8.0205 8.0209 8.0209 8.0209 8.0442 8.0442 8.0442 8.0442 8.0442 8.0442 8.0443 8.0443 8.0443 8.0443 8.0443 8.0443 8.0725 8.0725 8.0725 8.0726 8.0726 8.0726 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2763 8.2763 8.2763 8.2837 8.2837 8.2837 8.4151 8.4151 8.4157 8.4157 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6.9976 6.9976 6.9976 7.0949 7.0949 7.0949 7.0949 7.0949 7.0949 7.1060 7.1060 7.1060 7.1060 7.1060 7.1060 7.1164 7.1164 7.1278 7.1278 7.1278 7.1278 7.1278 7.1278 7.1398 7.1398 7.1398 7.1398 7.1398 7.1398 7.1409 7.1410 7.1410 7.1410 7.1410 7.1411 7.1422 7.1422 7.1425 7.1425 7.1431 7.1431 7.1467 7.1467 7.1473 7.1473 7.1477 7.1477 7.1730 7.1730 7.1758 7.1758 7.1788 7.1788 7.1788 7.1789 7.1789 7.1789 7.1801 7.1801 7.1801 7.1801 7.1801 7.1801 7.1802 7.1802 7.1802 7.1802 7.1802 7.1802 7.2295 7.2295 7.2295 7.2295 7.2295 7.2295 7.2628 7.2628 7.2724 7.2724 7.2724 7.2724 7.2724 7.2724 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3254 7.3408 7.3408 7.3408 7.3408 7.3408 7.3408 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3488 7.3555 7.3555 7.3555 7.3555 7.3555 7.3555 7.3623 7.3623 7.3623 7.3624 7.3624 7.3625 7.3732 7.3732 7.3733 7.3733 7.3733 7.3733 7.3735 7.3735 7.3735 7.3746 7.3746 7.3746 7.3746 7.3747 7.3747 7.3805 7.3805 7.3805 7.3831 7.3831 7.3831 7.3831 7.3831 7.3831 7.3905 7.3905 7.3905 7.3905 7.3905 7.3905 7.4390 7.4390 7.4390 7.4390 7.4390 7.4390 7.4892 7.4892 7.5148 7.5148 7.5148 7.5148 7.5148 7.5148 7.5160 7.5160 7.5160 7.5161 7.5161 7.5161 7.5289 7.5289 7.5289 7.5290 7.5290 7.5290 7.5399 7.5399 7.5399 7.5399 7.5399 7.5399 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5400 7.5401 7.5401 7.5401 7.5401 7.5593 7.5593 7.5595 7.5595 7.5601 7.5601 7.5604 7.5604 7.5611 7.5611 7.5612 7.5612 7.6123 7.6123 7.6123 7.6123 7.6123 7.6123 7.6755 7.6755 7.6755 7.6755 7.6755 7.6755 7.6968 7.6968 7.6968 7.6968 7.6968 7.6968 7.7064 7.7064 7.7064 7.7064 7.7064 7.7064 7.8332 7.8332 7.8332 7.8332 7.8337 7.8337 7.8339 7.8339 7.8343 7.8343 7.8344 7.8344 7.8412 7.8412 7.8412 7.8412 7.8412 7.8412 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8455 7.8495 7.8495 7.8495 7.8495 7.8495 7.8495 7.9246 7.9246 7.9246 7.9246 7.9246 7.9246 7.9471 7.9471 7.9471 7.9471 7.9471 7.9471 8.0205 8.0205 8.0205 8.0209 8.0209 8.0209 8.0442 8.0442 8.0442 8.0442 8.0442 8.0442 8.0443 8.0443 8.0443 8.0443 8.0443 8.0443 8.0725 8.0725 8.0725 8.0726 8.0726 8.0726 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2300 8.2763 8.2763 8.2763 8.2837 8.2837 8.2837 8.4151 8.4151 8.4157 8.4157 8.4157 8.4157 8.4157 8.4157 8.4229 8.4229 8.4229 8.4229 8.4986 8.4987 8.4987 8.4988 8.4988 8.4989 8.4991 8.4991 8.4991 8.5015 8.5015 8.5015 8.5318 8.5318 8.5318 8.5318 8.5318 8.5318 8.5318 8.5318 8.5318 8.5318 8.5319 8.5319 8.5704 8.5704 8.5704 8.5704 8.5704 8.5704 8.6011 8.6011 8.6011 8.6011 8.6011 8.6011 8.6194 8.6194 8.6194 8.6194 8.6194 8.6194 8.6527 8.6527 8.6527 8.6527 8.6527 8.6528 8.6528 8.6528 8.6528 8.6528 8.6528 8.6528 8.7059 8.7059 8.7061 8.7061 8.7061 8.7061 8.8734 8.8734 8.8734 8.8735 8.8735 8.8735 8.8973 8.8974 8.8975 8.9037 8.9038 8.9038 9.0955 9.0955 9.0955 9.2553 9.2553 9.2554 9.2559 9.2559 9.2565 the Fermi energy is 6.6550 ev ! total energy = -354345.84915968 Ry Harris-Foulkes estimate = -354345.84915652 Ry estimated scf accuracy < 0.00000735 Ry total all-electron energy = -17343932.710910 Ry The total energy is the sum of the following terms: one-electron contribution = -369976.52421353 Ry hartree contribution = 188671.09708306 Ry xc contribution = -4290.51694885 Ry ewald contribution = 165096.00204502 Ry one-center paw contrib. = -333845.94043680 Ry smearing contrib. (-TS) = 0.03331142 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 29 iterations Writing output data file GRIR.save init_run : 263.88s CPU 275.18s WALL ( 1 calls) electrons : 16282.96s CPU 16908.71s WALL ( 1 calls) Called by init_run: wfcinit : 241.17s CPU 249.54s WALL ( 1 calls) potinit : 2.27s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 14664.32s CPU 15189.76s WALL ( 29 calls) sum_band : 1375.53s CPU 1426.21s WALL ( 29 calls) v_of_rho : 16.58s CPU 17.31s WALL ( 30 calls) newd : 34.36s CPU 36.94s WALL ( 30 calls) mix_rho : 158.02s CPU 200.92s WALL ( 29 calls) Called by c_bands: init_us_2 : 6.24s CPU 6.45s WALL ( 118 calls) cegterg : 14617.57s CPU 15132.45s WALL ( 64 calls) Called by sum_band: sum_band:bec : 41.62s CPU 42.80s WALL ( 58 calls) addusdens : 28.87s CPU 31.47s WALL ( 29 calls) Called by *egterg: h_psi : 5721.77s CPU 5925.73s WALL ( 482 calls) s_psi : 1412.45s CPU 1466.32s WALL ( 482 calls) g_psi : 1.29s CPU 1.34s WALL ( 416 calls) cdiaghg : 5112.89s CPU 5282.58s WALL ( 480 calls) Called by h_psi: add_vuspsi : 1423.17s CPU 1482.20s WALL ( 482 calls) General routines calbec : 2207.92s CPU 2272.05s WALL ( 540 calls) fft : 26.25s CPU 27.35s WALL ( 920 calls) ffts : 119.06s CPU 159.66s WALL ( 9584 calls) fftw : 3197.20s CPU 3271.14s WALL ( 507172 calls) interpolate : 5.24s CPU 6.36s WALL ( 118 calls) davcio : 0.00s CPU 0.06s WALL ( 2 calls) Parallel routines fft_scatter : 2577.95s CPU 2669.07s WALL ( 517676 calls) ALLTOALL : 129.39s CPU 84.42s WALL ( 507096 calls) PAW routines PAW_pot : 30.81s CPU 31.99s WALL ( 30 calls) PAW_symme : 9.06s CPU 9.40s WALL ( 59 calls) PWSCF : 4h35m CPU 4h46m WALL This run was terminated on: 22: 2:30 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=