Xtal Volume : 137.842000000000 Lattice Vectors: A : 4.10000000000000 4.10000000000000 0.000000000000000E+000 B : 0.000000000000000E+000 4.10000000000000 4.10000000000000 C : 4.10000000000000 0.000000000000000E+000 4.10000000000000 # Starting SCF on date 07/29/2008, 15:53:11.330 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Al1 Al 0.0000000E+00 0.0000000E+00 0.0000000E+00 # N1 N 2.0500000E+00 2.0500000E+00 2.0500000E+00 # SCF results generated on date 07/29/2008, 15:55:05.818 RelaxElectrons: Converged in 36 iterations with a final Energy error of 9.272650913771940E-008 RelaxElectrons: Cohesive Energy: 0.944410042355202 RelaxElectrons: # iterations : 36 / 50 RelaxElectrons: Tolerance : 9.272650913771940E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -6.93930779044287 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 62 * -4.18887471125359 * 3.125000000000000E-002 * 1 T 63 * -4.18472411488270 * 3.125000000000000E-002 * 1 T 64 * -4.18471838010462 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * -0.700180714436490 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.305184943918062 * 3.125000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 67 * 0.390343285980990 * 3.125000000000000E-002 * 1 T 68 * 0.390347541217021 * 3.125000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 1 69 * 0.775723959579123 * 0.000000000000000E+000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 3 70 * 1.27049137775778 * 0.000000000000000E+000 * 1 T 71 * 1.32466726967310 * 0.000000000000000E+000 * 1 T 72 * 1.32466756156679 * 0.000000000000000E+000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 293 * 1.58227062155578 * 0.000000000000000E+000 * 1 T 294 * 1.58227062643917 * 0.000000000000000E+000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 295 * 1.72080449523593 * 0.000000000000000E+000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 296 * 1.98556140007009 * 0.000000000000000E+000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -6.93911214489313 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 3 74 * -4.18388870205659 * 9.375000000000000E-002 * 2 T 75 * -4.18298606949468 * 9.375000000000000E-002 * 2 T 76 * -4.18161679118492 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * -0.620136198306307 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * 0.102974374434926 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * 0.306208541157601 * 9.375000000000000E-002 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 80 * 0.379860097027040 * 9.375000000000000E-002 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * 0.935368712589823 * 0.000000000000000E+000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 1.13934229315210 * 0.000000000000000E+000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 2 83 * 1.25091656158145 * 0.000000000000000E+000 * 2 T 84 * 1.28906218421822 * 0.000000000000000E+000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 297 * 1.52481962424094 * 0.000000000000000E+000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 298 * 1.71680705086774 * 0.000000000000000E+000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 299 * 1.84527839665668 * 0.000000000000000E+000 * 2 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 300 * 2.12724729739809 * 0.000000000000000E+000 * 2 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -6.93885703384600 * 9.375000000000000E-002 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 3 86 * -4.18195224129041 * 9.375000000000000E-002 * 3 T 87 * -4.18103810134371 * 9.375000000000000E-002 * 3 T 88 * -4.17312980318600 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.555360802267961 * 9.375000000000000E-002 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -2.084444467827204E-002 * 9.375000000000000E-002 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * 0.309298490145518 * 9.375000000000000E-002 * 3 T 92 * 0.344798635726850 * 9.375000000000000E-002 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 0.958904034728413 * 0.000000000000000E+000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 94 * 1.04550157356162 * 0.000000000000000E+000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 2 95 * 1.25889185559880 * 0.000000000000000E+000 * 3 T 96 * 1.28381774447496 * 0.000000000000000E+000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 301 * 1.68111572677456 * 0.000000000000000E+000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 302 * 1.85675208763955 * 0.000000000000000E+000 * 3 T 303 * 1.88550092857097 * 0.000000000000000E+000 * 3 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 2.20857556678657 * 0.000000000000000E+000 * 3 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * -6.93919373182618 * 9.375000000000000E-002 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 3 98 * -4.18551445218203 * 9.375000000000000E-002 * 4 T 99 * -4.18422861799106 * 9.375000000000000E-002 * 4 T 100 * -4.18151699710998 * 9.375000000000000E-002 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * -0.657102349223258 * 9.375000000000000E-002 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * 0.195953942204617 * 9.375000000000000E-002 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 2 103 * 0.351108377005159 * 9.375000000000000E-002 * 4 T 104 * 0.360099039716408 * 9.375000000000000E-002 * 4 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * 0.867678983388060 * 0.000000000000000E+000 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 2 106 * 1.19694950119073 * 0.000000000000000E+000 * 4 T 107 * 1.25368730244588 * 0.000000000000000E+000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 1.35486030533067 * 0.000000000000000E+000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 1.43962901437121 * 0.000000000000000E+000 * 4 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 306 * 1.72438613694973 * 0.000000000000000E+000 * 4 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * 1.82035729065434 * 0.000000000000000E+000 * 4 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 308 * 2.07133678730937 * 0.000000000000000E+000 * 4 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * -6.93903599330782 * 9.375000000000000E-002 * 5 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 3 110 * -4.18480337144534 * 9.375000000000000E-002 * 5 T 111 * -4.18456642910685 * 9.375000000000000E-002 * 5 T 112 * -4.17747611060198 * 9.375000000000000E-002 * 5 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * -0.584942763919082 * 9.375000000000000E-002 * 5 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * 0.101470384176501 * 9.375000000000000E-002 * 5 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 2 115 * 0.281798618222496 * 9.375000000000000E-002 * 5 T 116 * 0.303170042231518 * 9.375000000000000E-002 * 5 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 117 * 0.805193835317946 * 0.000000000000000E+000 * 5 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * 1.12138008675969 * 0.000000000000000E+000 * 5 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 119 * 1.25300803716922 * 0.000000000000000E+000 * 5 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 2 120 * 1.42754580809997 * 0.000000000000000E+000 * 5 T 309 * 1.49583610940987 * 0.000000000000000E+000 * 5 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 310 * 1.91568926771469 * 0.000000000000000E+000 * 5 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * 2.05824255838090 * 0.000000000000000E+000 * 5 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 312 * 2.27306256040612 * 0.000000000000000E+000 * 5 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -6.93886987226909 * 0.187500000000000 * 6 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 3 122 * -4.18230880255740 * 0.187500000000000 * 6 T 123 * -4.17868594139124 * 0.187500000000000 * 6 T 124 * -4.17582494520087 * 0.187500000000000 * 6 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * -0.517366402110697 * 0.187500000000000 * 6 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * 6.559362975637496E-002 * 0.187500000000000 * 6 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 127 * 0.160837712724885 * 0.187500000000000 * 6 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 128 * 0.255243307124628 * 0.187500000000000 * 6 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * 0.820700849322834 * 0.000000000000000E+000 * 6 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 1.16232476053385 * 0.000000000000000E+000 * 6 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 131 * 1.29080709527135 * 0.000000000000000E+000 * 6 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * 1.38625076976648 * 0.000000000000000E+000 * 6 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 313 * 1.60146151370723 * 0.000000000000000E+000 * 6 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 314 * 1.83324303277354 * 0.000000000000000E+000 * 6 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 315 * 2.22200801784350 * 0.000000000000000E+000 * 6 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 316 * 2.29979997510089 * 0.000000000000000E+000 * 6 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * -6.93894699834393 * 0.187500000000000 * 7 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 3 134 * -4.18420512899110 * 0.187500000000000 * 7 T 135 * -4.18061075440795 * 0.187500000000000 * 7 T 136 * -4.17631527937146 * 0.187500000000000 * 7 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.562349372175621 * 0.187500000000000 * 7 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * 4.808922997795904E-002 * 0.187500000000000 * 7 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 139 * 0.238644295353286 * 0.187500000000000 * 7 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 0.327059428062423 * 0.187500000000000 * 7 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 0.913546580291378 * 0.000000000000000E+000 * 7 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 142 * 1.10218868830176 * 0.000000000000000E+000 * 7 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 143 * 1.24620948350100 * 0.000000000000000E+000 * 7 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * 1.34290320111363 * 0.000000000000000E+000 * 7 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 317 * 1.57591671630138 * 0.000000000000000E+000 * 7 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 318 * 1.84367351479708 * 0.000000000000000E+000 * 7 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 319 * 2.00266757049931 * 0.000000000000000E+000 * 7 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 2.18024538627972 * 0.000000000000000E+000 * 7 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 145 * -6.93897803159052 * 9.375000000000000E-002 * 8 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 3 146 * -4.18550759071464 * 9.375000000000000E-002 * 8 T 147 * -4.18260534293235 * 9.375000000000000E-002 * 8 T 148 * -4.17642588349759 * 9.375000000000000E-002 * 8 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * -0.521321713493202 * 9.375000000000000E-002 * 8 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 4.677793172506293E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 2 151 * 0.218874540556477 * 9.375000000000000E-002 * 8 T 152 * 0.272129587247236 * 9.375000000000000E-002 * 8 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * 0.694006096700553 * 0.000000000000000E+000 * 8 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 1.06897909165324 * 0.000000000000000E+000 * 8 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 1.38801282141439 * 0.000000000000000E+000 * 8 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 2 156 * 1.50568013718562 * 0.000000000000000E+000 * 8 T 321 * 1.53237374517914 * 0.000000000000000E+000 * 8 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 322 * 2.03095354634660 * 0.000000000000000E+000 * 8 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 323 * 2.17770703143369 * 0.000000000000000E+000 * 8 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 324 * 2.33273436799487 * 0.000000000000000E+000 * 8 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * -6.93894699204897 * 0.187500000000000 * 9 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 3 158 * -4.18420122979284 * 0.187500000000000 * 9 T 159 * -4.18060909205648 * 0.187500000000000 * 9 T 160 * -4.17630918763101 * 0.187500000000000 * 9 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 1 161 * -0.562349371503306 * 0.187500000000000 * 9 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 1 162 * 4.808908601763943E-002 * 0.187500000000000 * 9 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * 0.238644867819924 * 0.187500000000000 * 9 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * 0.327058425175994 * 0.187500000000000 * 9 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 165 * 0.913546781278199 * 0.000000000000000E+000 * 9 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 166 * 1.10218872263286 * 0.000000000000000E+000 * 9 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 1 167 * 1.24620951709332 * 0.000000000000000E+000 * 9 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 168 * 1.34290330011258 * 0.000000000000000E+000 * 9 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * 1.57591641460130 * 0.000000000000000E+000 * 9 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 326 * 1.84367329272724 * 0.000000000000000E+000 * 9 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 1 327 * 2.00266752469876 * 0.000000000000000E+000 * 9 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 328 * 2.18024621752733 * 0.000000000000000E+000 * 9 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * -6.93919372967808 * 9.375000000000000E-002 * 10 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 3 170 * -4.18551116037195 * 9.375000000000000E-002 * 10 T 171 * -4.18422831591494 * 9.375000000000000E-002 * 10 T 172 * -4.18151721417812 * 9.375000000000000E-002 * 10 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 173 * -0.657102346871451 * 9.375000000000000E-002 * 10 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * 0.195954276853910 * 9.375000000000000E-002 * 10 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 2 175 * 0.351107382583719 * 9.375000000000000E-002 * 10 T 176 * 0.360097343936080 * 9.375000000000000E-002 * 10 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 1 177 * 0.867679155255071 * 0.000000000000000E+000 * 10 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 2 178 * 1.19694948092187 * 0.000000000000000E+000 * 10 T 179 * 1.25368738760436 * 0.000000000000000E+000 * 10 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 1 180 * 1.35486045449813 * 0.000000000000000E+000 * 10 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 329 * 1.43962898567080 * 0.000000000000000E+000 * 10 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 1 330 * 1.72438613555531 * 0.000000000000000E+000 * 10 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 331 * 1.82035732164613 * 0.000000000000000E+000 * 10 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 332 * 2.07133776428867 * 0.000000000000000E+000 * 10 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 1 181 * -6.93889296682486 * 3.125000000000000E-002 * 11 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 3 182 * -4.17953952798885 * 3.125000000000000E-002 * 11 T 183 * -4.17953838869156 * 3.125000000000000E-002 * 11 T 184 * -4.17839093771816 * 3.125000000000000E-002 * 11 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * -0.592357982389827 * 3.125000000000000E-002 * 11 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 1.294213697037193E-002 * 3.125000000000000E-002 * 11 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 2 187 * 0.368122793025608 * 3.125000000000000E-002 * 11 T 188 * 0.368125654984728 * 3.125000000000000E-002 * 11 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 189 * 0.923042747278751 * 0.000000000000000E+000 * 11 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 190 * 1.15036161541579 * 0.000000000000000E+000 * 11 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 2 191 * 1.23381905623550 * 0.000000000000000E+000 * 11 T 192 * 1.23381921253553 * 0.000000000000000E+000 * 11 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 3 333 * 1.68661148044674 * 0.000000000000000E+000 * 11 T 334 * 1.74379744513915 * 0.000000000000000E+000 * 11 T 335 * 1.74379808196044 * 0.000000000000000E+000 * 11 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 2.25121138580748 * 0.000000000000000E+000 * 11 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 193 * -6.93897316915671 * 9.375000000000000E-002 * 12 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 3 194 * -4.18381898327395 * 9.375000000000000E-002 * 12 T 195 * -4.18238129709794 * 9.375000000000000E-002 * 12 T 196 * -4.17535398101349 * 9.375000000000000E-002 * 12 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 197 * -0.533597168620066 * 9.375000000000000E-002 * 12 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 1 198 * 3.068125935123653E-002 * 9.375000000000000E-002 * 12 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 1 199 * 0.178521597895223 * 9.375000000000000E-002 * 12 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 1 200 * 0.325906909522020 * 9.375000000000000E-002 * 12 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * 0.885452551791208 * 0.000000000000000E+000 * 12 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 1 202 * 1.11157268967166 * 0.000000000000000E+000 * 12 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 2 203 * 1.31032411388711 * 0.000000000000000E+000 * 12 T 204 * 1.33832653327214 * 0.000000000000000E+000 * 12 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * 1.63961185841420 * 0.000000000000000E+000 * 12 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 1 338 * 1.73724612198941 * 0.000000000000000E+000 * 12 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 1 339 * 2.06998602106392 * 0.000000000000000E+000 * 12 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 340 * 2.22288383907480 * 0.000000000000000E+000 * 12 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * -6.93897803471459 * 9.375000000000000E-002 * 13 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 3 206 * -4.18550194283248 * 9.375000000000000E-002 * 13 T 207 * -4.18260359531252 * 9.375000000000000E-002 * 13 T 208 * -4.17643012950541 * 9.375000000000000E-002 * 13 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * -0.521321713558142 * 9.375000000000000E-002 * 13 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 1 210 * 4.677797784152146E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 2 211 * 0.218874556010366 * 9.375000000000000E-002 * 13 T 212 * 0.272131436790723 * 9.375000000000000E-002 * 13 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 1 213 * 0.694006121897144 * 0.000000000000000E+000 * 13 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 1 214 * 1.06897909464741 * 0.000000000000000E+000 * 13 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * 1.38801273568183 * 0.000000000000000E+000 * 13 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 2 216 * 1.50568138933900 * 0.000000000000000E+000 * 13 T 341 * 1.53237384178360 * 0.000000000000000E+000 * 13 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 1 342 * 2.03095355957052 * 0.000000000000000E+000 * 13 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 1 343 * 2.17770696699836 * 0.000000000000000E+000 * 13 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 1 344 * 2.33273443239790 * 0.000000000000000E+000 * 13 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 1 221 * -6.93897317486529 * 9.375000000000000E-002 * 14 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 3 222 * -4.18382426512237 * 9.375000000000000E-002 * 14 T 223 * -4.18237674285272 * 9.375000000000000E-002 * 14 T 224 * -4.17535651567026 * 9.375000000000000E-002 * 14 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 1 225 * -0.533597167768547 * 9.375000000000000E-002 * 14 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * 3.068128216069402E-002 * 9.375000000000000E-002 * 14 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 1 227 * 0.178521796988102 * 9.375000000000000E-002 * 14 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 228 * 0.325907785632459 * 9.375000000000000E-002 * 14 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 1 345 * 0.885452542490354 * 0.000000000000000E+000 * 14 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 1 346 * 1.11157264955212 * 0.000000000000000E+000 * 14 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 2 347 * 1.31032372097845 * 0.000000000000000E+000 * 14 T 348 * 1.33832673684119 * 0.000000000000000E+000 * 14 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 1 349 * 1.63961213010500 * 0.000000000000000E+000 * 14 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 1 350 * 1.73724592854483 * 0.000000000000000E+000 * 14 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 2.06998604984224 * 0.000000000000000E+000 * 14 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 2.22288446266816 * 0.000000000000000E+000 * 14 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 1 253 * -6.93886987093016 * 0.187500000000000 * 15 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 3 254 * -4.18230836873027 * 0.187500000000000 * 15 T 255 * -4.17868311700216 * 0.187500000000000 * 15 T 256 * -4.17582755279094 * 0.187500000000000 * 15 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 1 257 * -0.517366400374333 * 0.187500000000000 * 15 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 258 * 6.559354822233522E-002 * 0.187500000000000 * 15 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 1 259 * 0.160837769805256 * 0.187500000000000 * 15 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 1 260 * 0.255242562262504 * 0.187500000000000 * 15 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 1 261 * 0.820700825821538 * 0.000000000000000E+000 * 15 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 1 262 * 1.16232469920635 * 0.000000000000000E+000 * 15 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 1 263 * 1.29080691194319 * 0.000000000000000E+000 * 15 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 1 264 * 1.38625035343339 * 0.000000000000000E+000 * 15 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 1 265 * 1.60146128705497 * 0.000000000000000E+000 * 15 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 1 266 * 1.83324312317084 * 0.000000000000000E+000 * 15 T Energies for cluster 185 (DiskRec, Energy, Occ, Kpnt) * Size: 1 267 * 2.22200863518831 * 0.000000000000000E+000 * 15 T Energies for cluster 186 (DiskRec, Energy, Occ, Kpnt) * Size: 1 268 * 2.29980004881183 * 0.000000000000000E+000 * 15 T Energies for cluster 187 (DiskRec, Energy, Occ, Kpnt) * Size: 1 241 * -6.93885703699443 * 9.375000000000000E-002 * 16 T Energies for cluster 188 (DiskRec, Energy, Occ, Kpnt) * Size: 3 242 * -4.18195059364929 * 9.375000000000000E-002 * 16 T 243 * -4.18103997091446 * 9.375000000000000E-002 * 16 T 244 * -4.17312673883206 * 9.375000000000000E-002 * 16 T Energies for cluster 189 (DiskRec, Energy, Occ, Kpnt) * Size: 1 245 * -0.555360798212049 * 9.375000000000000E-002 * 16 T Energies for cluster 190 (DiskRec, Energy, Occ, Kpnt) * Size: 1 246 * -2.084444141246964E-002 * 9.375000000000000E-002 * 16 T Energies for cluster 191 (DiskRec, Energy, Occ, Kpnt) * Size: 2 247 * 0.309298247995648 * 9.375000000000000E-002 * 16 T 248 * 0.344794529995569 * 9.375000000000000E-002 * 16 T Energies for cluster 192 (DiskRec, Energy, Occ, Kpnt) * Size: 1 249 * 0.958904081395363 * 0.000000000000000E+000 * 16 T Energies for cluster 193 (DiskRec, Energy, Occ, Kpnt) * Size: 1 250 * 1.04550155334671 * 0.000000000000000E+000 * 16 T Energies for cluster 194 (DiskRec, Energy, Occ, Kpnt) * Size: 2 251 * 1.25889164368883 * 0.000000000000000E+000 * 16 T 252 * 1.28381748533389 * 0.000000000000000E+000 * 16 T Energies for cluster 195 (DiskRec, Energy, Occ, Kpnt) * Size: 1 269 * 1.68111588076823 * 0.000000000000000E+000 * 16 T Energies for cluster 196 (DiskRec, Energy, Occ, Kpnt) * Size: 2 270 * 1.85675238797506 * 0.000000000000000E+000 * 16 T 271 * 1.88550061644245 * 0.000000000000000E+000 * 16 T Energies for cluster 197 (DiskRec, Energy, Occ, Kpnt) * Size: 1 272 * 2.16939118649798 * 0.000000000000000E+000 * 16 T Energies for cluster 198 (DiskRec, Energy, Occ, Kpnt) * Size: 1 229 * -6.93889297435811 * 3.125000000000000E-002 * 17 T Energies for cluster 199 (DiskRec, Energy, Occ, Kpnt) * Size: 3 230 * -4.17953773966583 * 3.125000000000000E-002 * 17 T 231 * -4.17953466476020 * 3.125000000000000E-002 * 17 T 232 * -4.17838942340338 * 3.125000000000000E-002 * 17 T Energies for cluster 200 (DiskRec, Energy, Occ, Kpnt) * Size: 1 233 * -0.592357984496957 * 3.125000000000000E-002 * 17 T Energies for cluster 201 (DiskRec, Energy, Occ, Kpnt) * Size: 1 234 * 1.294206978967198E-002 * 3.125000000000000E-002 * 17 T Energies for cluster 202 (DiskRec, Energy, Occ, Kpnt) * Size: 2 235 * 0.368121911166039 * 3.125000000000000E-002 * 17 T 236 * 0.368128100575040 * 3.125000000000000E-002 * 17 T Energies for cluster 203 (DiskRec, Energy, Occ, Kpnt) * Size: 1 237 * 0.923042737578036 * 0.000000000000000E+000 * 17 T Energies for cluster 204 (DiskRec, Energy, Occ, Kpnt) * Size: 1 238 * 1.15036167548509 * 0.000000000000000E+000 * 17 T Energies for cluster 205 (DiskRec, Energy, Occ, Kpnt) * Size: 2 239 * 1.23381909872697 * 0.000000000000000E+000 * 17 T 240 * 1.23381934028692 * 0.000000000000000E+000 * 17 T Energies for cluster 206 (DiskRec, Energy, Occ, Kpnt) * Size: 3 273 * 1.68661141160032 * 0.000000000000000E+000 * 17 T 274 * 1.74379741208823 * 0.000000000000000E+000 * 17 T 275 * 1.74379838537980 * 0.000000000000000E+000 * 17 T Energies for cluster 207 (DiskRec, Energy, Occ, Kpnt) * Size: 1 276 * 2.25121154939064 * 0.000000000000000E+000 * 17 T Energies for cluster 208 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -6.93903598278070 * 9.375000000000000E-002 * 18 T Energies for cluster 209 (DiskRec, Energy, Occ, Kpnt) * Size: 3 18 * -4.18479600873855 * 9.375000000000000E-002 * 18 T 19 * -4.18456699728198 * 9.375000000000000E-002 * 18 T 20 * -4.17747097915497 * 9.375000000000000E-002 * 18 T Energies for cluster 210 (DiskRec, Energy, Occ, Kpnt) * Size: 1 21 * -0.584942763549812 * 9.375000000000000E-002 * 18 T Energies for cluster 211 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * 0.101470461893338 * 9.375000000000000E-002 * 18 T Energies for cluster 212 (DiskRec, Energy, Occ, Kpnt) * Size: 2 23 * 0.281798020204307 * 9.375000000000000E-002 * 18 T 24 * 0.303173006243287 * 9.375000000000000E-002 * 18 T Energies for cluster 213 (DiskRec, Energy, Occ, Kpnt) * Size: 1 217 * 0.805193898466228 * 0.000000000000000E+000 * 18 T Energies for cluster 214 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 1.12138011217676 * 0.000000000000000E+000 * 18 T Energies for cluster 215 (DiskRec, Energy, Occ, Kpnt) * Size: 1 219 * 1.25300785244985 * 0.000000000000000E+000 * 18 T Energies for cluster 216 (DiskRec, Energy, Occ, Kpnt) * Size: 2 220 * 1.42754636026539 * 0.000000000000000E+000 * 18 T 277 * 1.49583592701450 * 0.000000000000000E+000 * 18 T Energies for cluster 217 (DiskRec, Energy, Occ, Kpnt) * Size: 1 278 * 1.91568926698035 * 0.000000000000000E+000 * 18 T Energies for cluster 218 (DiskRec, Energy, Occ, Kpnt) * Size: 1 279 * 2.05824253098618 * 0.000000000000000E+000 * 18 T Energies for cluster 219 (DiskRec, Energy, Occ, Kpnt) * Size: 1 280 * 2.27357793297181 * 0.000000000000000E+000 * 18 T Energies for cluster 220 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -6.93911213784549 * 9.375000000000000E-002 * 19 T Energies for cluster 221 (DiskRec, Energy, Occ, Kpnt) * Size: 3 26 * -4.18389242604311 * 9.375000000000000E-002 * 19 T 27 * -4.18298498784032 * 9.375000000000000E-002 * 19 T 28 * -4.18161594523039 * 9.375000000000000E-002 * 19 T Energies for cluster 222 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * -0.620136195415668 * 9.375000000000000E-002 * 19 T Energies for cluster 223 (DiskRec, Energy, Occ, Kpnt) * Size: 1 30 * 0.102974502808251 * 9.375000000000000E-002 * 19 T Energies for cluster 224 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 0.306208796400826 * 9.375000000000000E-002 * 19 T Energies for cluster 225 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 0.379856519489981 * 9.375000000000000E-002 * 19 T Energies for cluster 226 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 0.935369015278780 * 0.000000000000000E+000 * 19 T Energies for cluster 227 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * 1.13934225619493 * 0.000000000000000E+000 * 19 T Energies for cluster 228 (DiskRec, Energy, Occ, Kpnt) * Size: 2 35 * 1.25091661289261 * 0.000000000000000E+000 * 19 T 36 * 1.28906198608437 * 0.000000000000000E+000 * 19 T Energies for cluster 229 (DiskRec, Energy, Occ, Kpnt) * Size: 1 281 * 1.52481953341603 * 0.000000000000000E+000 * 19 T Energies for cluster 230 (DiskRec, Energy, Occ, Kpnt) * Size: 1 282 * 1.71680715840913 * 0.000000000000000E+000 * 19 T Energies for cluster 231 (DiskRec, Energy, Occ, Kpnt) * Size: 1 283 * 1.84527844399458 * 0.000000000000000E+000 * 19 T Energies for cluster 232 (DiskRec, Energy, Occ, Kpnt) * Size: 1 284 * 2.12724734741197 * 0.000000000000000E+000 * 19 T Energies for cluster 233 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * -6.93930778389785 * 3.125000000000000E-002 * 20 T Energies for cluster 234 (DiskRec, Energy, Occ, Kpnt) * Size: 3 38 * -4.18887408735522 * 3.125000000000000E-002 * 20 T 39 * -4.18472305612811 * 3.125000000000000E-002 * 20 T 40 * -4.18471926677467 * 3.125000000000000E-002 * 20 T Energies for cluster 235 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.700180711441319 * 3.125000000000000E-002 * 20 T Energies for cluster 236 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * 0.305185249917600 * 3.125000000000000E-002 * 20 T Energies for cluster 237 (DiskRec, Energy, Occ, Kpnt) * Size: 2 43 * 0.390343580684293 * 3.125000000000000E-002 * 20 T 44 * 0.390344386259738 * 3.125000000000000E-002 * 20 T Energies for cluster 238 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 0.775723970145551 * 0.000000000000000E+000 * 20 T Energies for cluster 239 (DiskRec, Energy, Occ, Kpnt) * Size: 3 46 * 1.27049146903095 * 0.000000000000000E+000 * 20 T 47 * 1.32466734605724 * 0.000000000000000E+000 * 20 T 48 * 1.32466737720638 * 0.000000000000000E+000 * 20 T Energies for cluster 240 (DiskRec, Energy, Occ, Kpnt) * Size: 2 285 * 1.58227062514149 * 0.000000000000000E+000 * 20 T 286 * 1.58227062998577 * 0.000000000000000E+000 * 20 T Energies for cluster 241 (DiskRec, Energy, Occ, Kpnt) * Size: 1 287 * 1.72080448410235 * 0.000000000000000E+000 * 20 T Energies for cluster 242 (DiskRec, Energy, Occ, Kpnt) * Size: 1 288 * 1.98556143765372 * 0.000000000000000E+000 * 20 T RelaxElectrons: Ntot = 16.0000000000000 Exiting PAW program