Program PWSCF v.5.2.0 starts on 16Jul2015 at 14:41:12 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 512 processor cores Number of MPI processes: 512 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 512 wavefunctions fft division: fft and procs/group = 2 256 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: 16* 16 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 34 8 13621 4800 590 Max 70 35 9 13646 4837 613 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 28.56 Mb ( 603, 3104) NL pseudopotentials 95.21 Mb ( 603,10348) Each V/rho on FFT grid 3.52 Mb ( 115200, 2) Each G-vector array 0.10 Mb ( 13632) G-vector shells 0.05 Mb ( 6851) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 114.24 Mb ( 603,12416) Each subspace H/S matrix 9.19 Mb ( 776, 776) 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 148.9 secs per-process dynamical memory: 340.4 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 398.3 secs total energy = -354353.86670251 Ry Harris-Foulkes estimate = -354363.37949553 Ry estimated scf accuracy < 206.16417352 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 602.8 secs total energy = -354347.85097489 Ry Harris-Foulkes estimate = -354356.54176795 Ry estimated scf accuracy < 65.79302557 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 2 iterations: stopping Writing output data file GRIR.save init_run : 143.03s CPU 145.69s WALL ( 1 calls) electrons : 447.95s CPU 456.54s WALL ( 1 calls) Called by init_run: wfcinit : 128.38s CPU 130.53s WALL ( 1 calls) potinit : 1.86s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 384.51s CPU 390.93s WALL ( 2 calls) sum_band : 48.81s CPU 49.38s WALL ( 2 calls) v_of_rho : 1.35s CPU 1.35s WALL ( 3 calls) newd : 2.52s CPU 2.65s WALL ( 3 calls) mix_rho : 4.10s CPU 4.32s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 10 calls) cegterg : 382.02s CPU 387.95s WALL ( 4 calls) Called by sum_band: sum_band:bec : 2.95s CPU 2.95s WALL ( 4 calls) addusdens : 1.31s CPU 1.40s WALL ( 2 calls) Called by *egterg: h_psi : 237.49s CPU 240.11s WALL ( 16 calls) s_psi : 62.61s CPU 64.00s WALL ( 16 calls) g_psi : 0.07s CPU 0.07s WALL ( 10 calls) cdiaghg : 91.82s CPU 94.21s WALL ( 14 calls) Called by h_psi: add_vuspsi : 61.84s CPU 63.33s WALL ( 16 calls) General routines calbec : 106.09s CPU 106.90s WALL ( 20 calls) fft : 2.08s CPU 2.10s WALL ( 87 calls) ffts : 3.25s CPU 3.43s WALL ( 564 calls) fftw : 109.06s CPU 109.65s WALL ( 42724 calls) interpolate : 0.29s CPU 0.30s WALL ( 10 calls) davcio : 0.00s CPU 4.17s WALL ( 6 calls) Parallel routines fft_scatter : 81.70s CPU 82.39s WALL ( 43375 calls) ALLTOALL : 4.54s CPU 4.60s WALL ( 42724 calls) PAW routines PAW_pot : 2.95s CPU 3.00s WALL ( 3 calls) PAW_symme : 0.96s CPU 0.96s WALL ( 5 calls) PWSCF : 9m55.92s CPU 10m12.57s WALL This run was terminated on: 14:51:25 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=