Xtal Volume : 68.6562500000000 Lattice Vectors: A : 3.25000000000000 3.25000000000000 0.000000000000000 B : 0.000000000000000 3.25000000000000 3.25000000000000 C : 3.25000000000000 0.000000000000000 3.25000000000000 # Starting SCF on date 05/24/2007, 15:31:34.989 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # B1 B 0.0000000E+00 0.0000000E+00 0.0000000E+00 # N1 N 1.6250000E+00 1.6250000E+00 1.6250000E+00 # SCF results generated on date 05/24/2007, 15:31:57.967 RelaxElectrons: Converged in 13 iterations with a final Energy error of 8.240039051088388E-008 RelaxElectrons: Cohesive Energy: 1.30260627811793 RelaxElectrons: # iterations : 13 / 50 RelaxElectrons: Tolerance : 8.240039051088388E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * -0.824130275615609 * 3.125000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * 0.611543180697668 * 3.125000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 2 59 * 0.731270834420776 * 3.125000000000000E-002 * 1 T 60 * 0.731271082883866 * 3.125000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 61 * 1.50724896386752 * 0.000000000000000 * 1 T 62 * 1.50724954265041 * 0.000000000000000 * 1 T 63 * 1.51182763517835 * 0.000000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 64 * 1.77682684565270 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 249 * 2.67733440726593 * 0.000000000000000 * 1 T 250 * 2.67733482776656 * 0.000000000000000 * 1 T 251 * 2.67852813102386 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 252 * 3.01087400116895 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 253 * 3.38185315550253 * 0.000000000000000 * 1 T 254 * 3.38185356224241 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 255 * 3.80302493337569 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 256 * 4.51770981307225 * 0.000000000000000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * -0.662327434366710 * 9.375000000000000E-002 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.228489192540078 * 9.375000000000000E-002 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * 0.500039941997851 * 9.375000000000000E-002 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 68 * 0.662595312253334 * 9.375000000000000E-002 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 3 69 * 1.61090244160578 * 0.000000000000000 * 2 T 70 * 1.62589548281983 * 0.000000000000000 * 2 T 71 * 1.66421792482932 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 72 * 1.93539193449379 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 257 * 2.44679717171647 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 258 * 2.54168916642862 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 259 * 2.95244370258541 * 0.000000000000000 * 2 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 260 * 3.14965756480595 * 0.000000000000000 * 2 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 261 * 3.74766112141132 * 0.000000000000000 * 2 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 262 * 4.01515698269162 * 0.000000000000000 * 2 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 263 * 4.17928347188835 * 0.000000000000000 * 2 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 264 * 4.30700450013202 * 0.000000000000000 * 2 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -0.480525145953779 * 9.375000000000000E-002 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -7.994311202467282E-002 * 9.375000000000000E-002 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 2 75 * 0.515053961337982 * 9.375000000000000E-002 * 3 T 76 * 0.550256643030326 * 9.375000000000000E-002 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * 1.51003268604812 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 2 78 * 1.70737437812104 * 0.000000000000000 * 3 T 79 * 1.74626582345244 * 0.000000000000000 * 3 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 80 * 2.02670351524929 * 0.000000000000000 * 3 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 265 * 2.49096539745304 * 0.000000000000000 * 3 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 2 266 * 2.92623785391097 * 0.000000000000000 * 3 T 267 * 2.94081935831779 * 0.000000000000000 * 3 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 268 * 3.01341700893186 * 0.000000000000000 * 3 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 269 * 3.58451802924933 * 0.000000000000000 * 3 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 270 * 3.85641078410076 * 0.000000000000000 * 3 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 271 * 4.38815092176564 * 0.000000000000000 * 3 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 272 * 4.74810348645123 * 0.000000000000000 * 3 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * -0.741302632045505 * 9.375000000000000E-002 * 4 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.424474649220409 * 9.375000000000000E-002 * 4 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 2 83 * 0.594667805612338 * 9.375000000000000E-002 * 4 T 84 * 0.648869609601737 * 9.375000000000000E-002 * 4 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * 1.42946663635907 * 0.000000000000000 * 4 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 2 86 * 1.68829485684258 * 0.000000000000000 * 4 T 87 * 1.70516399183175 * 0.000000000000000 * 4 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 88 * 1.83367577077702 * 0.000000000000000 * 4 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 273 * 2.29069827980257 * 0.000000000000000 * 4 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 2 274 * 2.85832971263194 * 0.000000000000000 * 4 T 275 * 2.87586345216561 * 0.000000000000000 * 4 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 276 * 3.10047848459035 * 0.000000000000000 * 4 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 277 * 3.53194626731735 * 0.000000000000000 * 4 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 278 * 3.74803036406781 * 0.000000000000000 * 4 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 279 * 4.23005112505833 * 0.000000000000000 * 4 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 280 * 4.30257062717109 * 0.000000000000000 * 4 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.585583853745371 * 9.375000000000000E-002 * 5 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * 0.251359024121939 * 9.375000000000000E-002 * 5 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * 0.443683633650424 * 9.375000000000000E-002 * 5 T 92 * 0.456901936351175 * 9.375000000000000E-002 * 5 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 1.29784499217797 * 0.000000000000000 * 5 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 94 * 1.67020300354625 * 0.000000000000000 * 5 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 2 95 * 1.95849956699578 * 0.000000000000000 * 5 T 96 * 1.96162122949037 * 0.000000000000000 * 5 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 281 * 2.35665629126877 * 0.000000000000000 * 5 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 282 * 2.99086055276661 * 0.000000000000000 * 5 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 283 * 3.18393518580562 * 0.000000000000000 * 5 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 284 * 3.35916293298612 * 0.000000000000000 * 5 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 285 * 3.74096673384400 * 0.000000000000000 * 5 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 2 286 * 3.93945424642917 * 0.000000000000000 * 5 T 287 * 3.95437892824219 * 0.000000000000000 * 5 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 288 * 4.20009833356395 * 0.000000000000000 * 5 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * -0.374089573780101 * 0.187500000000000 * 6 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * 6.610986615542455E-002 * 0.187500000000000 * 6 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * 0.220514016462390 * 0.187500000000000 * 6 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 100 * 0.347950463691031 * 0.187500000000000 * 6 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 101 * 1.41046024752199 * 0.000000000000000 * 6 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * 1.79349517565020 * 0.000000000000000 * 6 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * 1.95490240959104 * 0.000000000000000 * 6 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 104 * 2.15726128127277 * 0.000000000000000 * 6 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 289 * 2.29518681637664 * 0.000000000000000 * 6 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 290 * 2.88795130528097 * 0.000000000000000 * 6 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 291 * 3.05820589785363 * 0.000000000000000 * 6 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 292 * 3.44627847005258 * 0.000000000000000 * 6 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 293 * 3.99873482339684 * 0.000000000000000 * 6 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 294 * 4.09025416612319 * 0.000000000000000 * 6 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 295 * 4.40129491401361 * 0.000000000000000 * 6 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 296 * 4.55421071962635 * 0.000000000000000 * 6 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * -0.518864150188277 * 0.187500000000000 * 7 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * 8.822405140722795E-002 * 0.187500000000000 * 7 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * 0.374736846246502 * 0.187500000000000 * 7 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 0.514936857541899 * 0.187500000000000 * 7 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * 1.50179397425711 * 0.000000000000000 * 7 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 1 110 * 1.67968728133856 * 0.000000000000000 * 7 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 2 111 * 1.93601133425002 * 0.000000000000000 * 7 T 112 * 1.96172383591817 * 0.000000000000000 * 7 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 297 * 2.37384246577227 * 0.000000000000000 * 7 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 1 298 * 2.78928974269182 * 0.000000000000000 * 7 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 299 * 3.00593882203648 * 0.000000000000000 * 7 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 300 * 3.30223550528808 * 0.000000000000000 * 7 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 301 * 3.79344232329511 * 0.000000000000000 * 7 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 302 * 3.99502037968521 * 0.000000000000000 * 7 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 303 * 4.22409040180648 * 0.000000000000000 * 7 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 304 * 4.36940630849748 * 0.000000000000000 * 7 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * -0.402978715939544 * 9.375000000000000E-002 * 8 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * 9.430698762684321E-002 * 9.375000000000000E-002 * 8 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * 0.281419811013024 * 9.375000000000000E-002 * 8 T Energies for cluster 98 (DiskRec, Energy, Occ, Kpnt) * Size: 1 116 * 0.379729392832529 * 9.375000000000000E-002 * 8 T Energies for cluster 99 (DiskRec, Energy, Occ, Kpnt) * Size: 1 117 * 1.18793132566272 * 0.000000000000000 * 8 T Energies for cluster 100 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * 1.58428729723089 * 0.000000000000000 * 8 T Energies for cluster 101 (DiskRec, Energy, Occ, Kpnt) * Size: 2 119 * 2.17495652579381 * 0.000000000000000 * 8 T 120 * 2.19916154671978 * 0.000000000000000 * 8 T Energies for cluster 102 (DiskRec, Energy, Occ, Kpnt) * Size: 1 305 * 2.44259273137030 * 0.000000000000000 * 8 T Energies for cluster 103 (DiskRec, Energy, Occ, Kpnt) * Size: 1 306 * 2.98570702749218 * 0.000000000000000 * 8 T Energies for cluster 104 (DiskRec, Energy, Occ, Kpnt) * Size: 1 307 * 3.24199987489653 * 0.000000000000000 * 8 T Energies for cluster 105 (DiskRec, Energy, Occ, Kpnt) * Size: 1 308 * 3.54860566020836 * 0.000000000000000 * 8 T Energies for cluster 106 (DiskRec, Energy, Occ, Kpnt) * Size: 1 309 * 3.78314582215490 * 0.000000000000000 * 8 T Energies for cluster 107 (DiskRec, Energy, Occ, Kpnt) * Size: 1 310 * 4.12956600175523 * 0.000000000000000 * 8 T Energies for cluster 108 (DiskRec, Energy, Occ, Kpnt) * Size: 1 311 * 4.28397402442208 * 0.000000000000000 * 8 T Energies for cluster 109 (DiskRec, Energy, Occ, Kpnt) * Size: 1 312 * 4.56700921172934 * 0.000000000000000 * 8 T Energies for cluster 110 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -0.518864433104895 * 0.187500000000000 * 9 T Energies for cluster 111 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * 8.822457916120738E-002 * 0.187500000000000 * 9 T Energies for cluster 112 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * 0.374736795159005 * 0.187500000000000 * 9 T Energies for cluster 113 (DiskRec, Energy, Occ, Kpnt) * Size: 1 124 * 0.514936981634728 * 0.187500000000000 * 9 T Energies for cluster 114 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * 1.50179301397729 * 0.000000000000000 * 9 T Energies for cluster 115 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * 1.67968783611087 * 0.000000000000000 * 9 T Energies for cluster 116 (DiskRec, Energy, Occ, Kpnt) * Size: 2 127 * 1.93601253612295 * 0.000000000000000 * 9 T 128 * 1.96172339976386 * 0.000000000000000 * 9 T Energies for cluster 117 (DiskRec, Energy, Occ, Kpnt) * Size: 1 313 * 2.37384214691724 * 0.000000000000000 * 9 T Energies for cluster 118 (DiskRec, Energy, Occ, Kpnt) * Size: 1 314 * 2.78928900165821 * 0.000000000000000 * 9 T Energies for cluster 119 (DiskRec, Energy, Occ, Kpnt) * Size: 1 315 * 3.00593825656538 * 0.000000000000000 * 9 T Energies for cluster 120 (DiskRec, Energy, Occ, Kpnt) * Size: 1 316 * 3.30223572571872 * 0.000000000000000 * 9 T Energies for cluster 121 (DiskRec, Energy, Occ, Kpnt) * Size: 1 317 * 3.79344233902062 * 0.000000000000000 * 9 T Energies for cluster 122 (DiskRec, Energy, Occ, Kpnt) * Size: 1 318 * 3.99502151907393 * 0.000000000000000 * 9 T Energies for cluster 123 (DiskRec, Energy, Occ, Kpnt) * Size: 1 319 * 4.22409077862302 * 0.000000000000000 * 9 T Energies for cluster 124 (DiskRec, Energy, Occ, Kpnt) * Size: 1 320 * 4.36940510233476 * 0.000000000000000 * 9 T Energies for cluster 125 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * -0.741302756305032 * 9.375000000000000E-002 * 10 T Energies for cluster 126 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 0.424475093031726 * 9.375000000000000E-002 * 10 T Energies for cluster 127 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 0.594668302734684 * 9.375000000000000E-002 * 10 T 132 * 0.648869350708427 * 9.375000000000000E-002 * 10 T Energies for cluster 128 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 1.42946606382767 * 0.000000000000000 * 10 T Energies for cluster 129 (DiskRec, Energy, Occ, Kpnt) * Size: 2 134 * 1.68829301019893 * 0.000000000000000 * 10 T 135 * 1.70516450922948 * 0.000000000000000 * 10 T Energies for cluster 130 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * 1.83367795378159 * 0.000000000000000 * 10 T Energies for cluster 131 (DiskRec, Energy, Occ, Kpnt) * Size: 1 321 * 2.29069842433818 * 0.000000000000000 * 10 T Energies for cluster 132 (DiskRec, Energy, Occ, Kpnt) * Size: 2 322 * 2.85832903312307 * 0.000000000000000 * 10 T 323 * 2.87586338720147 * 0.000000000000000 * 10 T Energies for cluster 133 (DiskRec, Energy, Occ, Kpnt) * Size: 1 324 * 3.10047792269689 * 0.000000000000000 * 10 T Energies for cluster 134 (DiskRec, Energy, Occ, Kpnt) * Size: 1 325 * 3.53194627044076 * 0.000000000000000 * 10 T Energies for cluster 135 (DiskRec, Energy, Occ, Kpnt) * Size: 1 326 * 3.74803065965524 * 0.000000000000000 * 10 T Energies for cluster 136 (DiskRec, Energy, Occ, Kpnt) * Size: 1 327 * 4.23019486098826 * 0.000000000000000 * 10 T Energies for cluster 137 (DiskRec, Energy, Occ, Kpnt) * Size: 1 328 * 4.30275468904044 * 0.000000000000000 * 10 T Energies for cluster 138 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.591144688138719 * 3.125000000000000E-002 * 11 T Energies for cluster 139 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * 2.854595093439058E-002 * 3.125000000000000E-002 * 11 T Energies for cluster 140 (DiskRec, Energy, Occ, Kpnt) * Size: 2 139 * 0.618536056221126 * 3.125000000000000E-002 * 11 T 140 * 0.618538975169433 * 3.125000000000000E-002 * 11 T Energies for cluster 141 (DiskRec, Energy, Occ, Kpnt) * Size: 3 141 * 1.60962747487832 * 0.000000000000000 * 11 T 142 * 1.60962764711341 * 0.000000000000000 * 11 T 143 * 1.63571474529657 * 0.000000000000000 * 11 T Energies for cluster 142 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * 1.97507938214767 * 0.000000000000000 * 11 T Energies for cluster 143 (DiskRec, Energy, Occ, Kpnt) * Size: 1 329 * 2.61758658009184 * 0.000000000000000 * 11 T Energies for cluster 144 (DiskRec, Energy, Occ, Kpnt) * Size: 2 330 * 2.74464059733784 * 0.000000000000000 * 11 T 331 * 2.74464109115278 * 0.000000000000000 * 11 T Energies for cluster 145 (DiskRec, Energy, Occ, Kpnt) * Size: 1 332 * 3.02573739026523 * 0.000000000000000 * 11 T Energies for cluster 146 (DiskRec, Energy, Occ, Kpnt) * Size: 2 333 * 3.79611640469888 * 0.000000000000000 * 11 T 334 * 3.79611677176580 * 0.000000000000000 * 11 T Energies for cluster 147 (DiskRec, Energy, Occ, Kpnt) * Size: 1 335 * 4.36625229868321 * 0.000000000000000 * 11 T Energies for cluster 148 (DiskRec, Energy, Occ, Kpnt) * Size: 1 336 * 4.54453354319610 * 0.000000000000000 * 11 T Energies for cluster 149 (DiskRec, Energy, Occ, Kpnt) * Size: 1 337 * -0.421520841165048 * 9.375000000000000E-002 * 12 T Energies for cluster 150 (DiskRec, Energy, Occ, Kpnt) * Size: 1 338 * -1.824224286895260E-003 * 9.375000000000000E-002 * 12 T Energies for cluster 151 (DiskRec, Energy, Occ, Kpnt) * Size: 1 339 * 0.271866037098486 * 9.375000000000000E-002 * 12 T Energies for cluster 152 (DiskRec, Energy, Occ, Kpnt) * Size: 1 340 * 0.505226645745140 * 9.375000000000000E-002 * 12 T Energies for cluster 153 (DiskRec, Energy, Occ, Kpnt) * Size: 1 341 * 1.42204569206255 * 0.000000000000000 * 12 T Energies for cluster 154 (DiskRec, Energy, Occ, Kpnt) * Size: 2 342 * 1.87424306148280 * 0.000000000000000 * 12 T 343 * 1.92393959608066 * 0.000000000000000 * 12 T Energies for cluster 155 (DiskRec, Energy, Occ, Kpnt) * Size: 1 344 * 2.08821658494539 * 0.000000000000000 * 12 T Energies for cluster 156 (DiskRec, Energy, Occ, Kpnt) * Size: 1 345 * 2.30331523421833 * 0.000000000000000 * 12 T Energies for cluster 157 (DiskRec, Energy, Occ, Kpnt) * Size: 1 346 * 2.69636253159162 * 0.000000000000000 * 12 T Energies for cluster 158 (DiskRec, Energy, Occ, Kpnt) * Size: 1 347 * 2.98038384620713 * 0.000000000000000 * 12 T Energies for cluster 159 (DiskRec, Energy, Occ, Kpnt) * Size: 1 348 * 3.36673558233326 * 0.000000000000000 * 12 T Energies for cluster 160 (DiskRec, Energy, Occ, Kpnt) * Size: 2 349 * 3.97090566153675 * 0.000000000000000 * 12 T 350 * 4.03315718670276 * 0.000000000000000 * 12 T Energies for cluster 161 (DiskRec, Energy, Occ, Kpnt) * Size: 1 351 * 4.22469415283458 * 0.000000000000000 * 12 T Energies for cluster 162 (DiskRec, Energy, Occ, Kpnt) * Size: 1 352 * 4.67667255686038 * 0.000000000000000 * 12 T Energies for cluster 163 (DiskRec, Energy, Occ, Kpnt) * Size: 1 169 * -0.402978443714290 * 9.375000000000000E-002 * 13 T Energies for cluster 164 (DiskRec, Energy, Occ, Kpnt) * Size: 1 170 * 9.430654059916908E-002 * 9.375000000000000E-002 * 13 T Energies for cluster 165 (DiskRec, Energy, Occ, Kpnt) * Size: 1 171 * 0.281419984333456 * 9.375000000000000E-002 * 13 T Energies for cluster 166 (DiskRec, Energy, Occ, Kpnt) * Size: 1 172 * 0.379729211434018 * 9.375000000000000E-002 * 13 T Energies for cluster 167 (DiskRec, Energy, Occ, Kpnt) * Size: 1 173 * 1.18793166522673 * 0.000000000000000 * 13 T Energies for cluster 168 (DiskRec, Energy, Occ, Kpnt) * Size: 1 174 * 1.58428714400134 * 0.000000000000000 * 13 T Energies for cluster 169 (DiskRec, Energy, Occ, Kpnt) * Size: 2 175 * 2.17495623853741 * 0.000000000000000 * 13 T 176 * 2.19916139377334 * 0.000000000000000 * 13 T Energies for cluster 170 (DiskRec, Energy, Occ, Kpnt) * Size: 1 177 * 2.44259304025362 * 0.000000000000000 * 13 T Energies for cluster 171 (DiskRec, Energy, Occ, Kpnt) * Size: 1 178 * 2.98570700776752 * 0.000000000000000 * 13 T Energies for cluster 172 (DiskRec, Energy, Occ, Kpnt) * Size: 1 179 * 3.24199928587471 * 0.000000000000000 * 13 T Energies for cluster 173 (DiskRec, Energy, Occ, Kpnt) * Size: 1 180 * 3.54860596934665 * 0.000000000000000 * 13 T Energies for cluster 174 (DiskRec, Energy, Occ, Kpnt) * Size: 1 181 * 3.78314669688830 * 0.000000000000000 * 13 T Energies for cluster 175 (DiskRec, Energy, Occ, Kpnt) * Size: 1 182 * 4.12956549086762 * 0.000000000000000 * 13 T Energies for cluster 176 (DiskRec, Energy, Occ, Kpnt) * Size: 1 183 * 4.28416184156082 * 0.000000000000000 * 13 T Energies for cluster 177 (DiskRec, Energy, Occ, Kpnt) * Size: 1 184 * 4.56701328412731 * 0.000000000000000 * 13 T Energies for cluster 178 (DiskRec, Energy, Occ, Kpnt) * Size: 1 161 * -0.421521173473803 * 9.375000000000000E-002 * 14 T Energies for cluster 179 (DiskRec, Energy, Occ, Kpnt) * Size: 1 162 * -1.824085553320717E-003 * 9.375000000000000E-002 * 14 T Energies for cluster 180 (DiskRec, Energy, Occ, Kpnt) * Size: 1 163 * 0.271866429037582 * 9.375000000000000E-002 * 14 T Energies for cluster 181 (DiskRec, Energy, Occ, Kpnt) * Size: 1 164 * 0.505226862606660 * 9.375000000000000E-002 * 14 T Energies for cluster 182 (DiskRec, Energy, Occ, Kpnt) * Size: 1 165 * 1.42204555902922 * 0.000000000000000 * 14 T Energies for cluster 183 (DiskRec, Energy, Occ, Kpnt) * Size: 2 166 * 1.87424302621682 * 0.000000000000000 * 14 T 167 * 1.92393888620822 * 0.000000000000000 * 14 T Energies for cluster 184 (DiskRec, Energy, Occ, Kpnt) * Size: 1 168 * 2.08821642203015 * 0.000000000000000 * 14 T Energies for cluster 185 (DiskRec, Energy, Occ, Kpnt) * Size: 1 185 * 2.30331530426215 * 0.000000000000000 * 14 T Energies for cluster 186 (DiskRec, Energy, Occ, Kpnt) * Size: 1 186 * 2.69636288458618 * 0.000000000000000 * 14 T Energies for cluster 187 (DiskRec, Energy, Occ, Kpnt) * Size: 1 187 * 2.98038433112058 * 0.000000000000000 * 14 T Energies for cluster 188 (DiskRec, Energy, Occ, Kpnt) * Size: 1 188 * 3.36673610845067 * 0.000000000000000 * 14 T Energies for cluster 189 (DiskRec, Energy, Occ, Kpnt) * Size: 2 189 * 3.97090517137450 * 0.000000000000000 * 14 T 190 * 4.03315763185022 * 0.000000000000000 * 14 T Energies for cluster 190 (DiskRec, Energy, Occ, Kpnt) * Size: 1 191 * 4.22469449760160 * 0.000000000000000 * 14 T Energies for cluster 191 (DiskRec, Energy, Occ, Kpnt) * Size: 1 192 * 4.69579186887847 * 0.000000000000000 * 14 T Energies for cluster 192 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * -0.374090254652549 * 0.187500000000000 * 15 T Energies for cluster 193 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 6.611115876012935E-002 * 0.187500000000000 * 15 T Energies for cluster 194 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 0.220513941710931 * 0.187500000000000 * 15 T Energies for cluster 195 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 0.347950395894301 * 0.187500000000000 * 15 T Energies for cluster 196 (DiskRec, Energy, Occ, Kpnt) * Size: 1 157 * 1.41046009090381 * 0.000000000000000 * 15 T Energies for cluster 197 (DiskRec, Energy, Occ, Kpnt) * Size: 1 158 * 1.79349556155107 * 0.000000000000000 * 15 T Energies for cluster 198 (DiskRec, Energy, Occ, Kpnt) * Size: 1 159 * 1.95490232538481 * 0.000000000000000 * 15 T Energies for cluster 199 (DiskRec, Energy, Occ, Kpnt) * Size: 1 160 * 2.15726066775458 * 0.000000000000000 * 15 T Energies for cluster 200 (DiskRec, Energy, Occ, Kpnt) * Size: 1 193 * 2.29518599016625 * 0.000000000000000 * 15 T Energies for cluster 201 (DiskRec, Energy, Occ, Kpnt) * Size: 1 194 * 2.88795133281994 * 0.000000000000000 * 15 T Energies for cluster 202 (DiskRec, Energy, Occ, Kpnt) * Size: 1 195 * 3.05820768513464 * 0.000000000000000 * 15 T Energies for cluster 203 (DiskRec, Energy, Occ, Kpnt) * Size: 1 196 * 3.44627829315455 * 0.000000000000000 * 15 T Energies for cluster 204 (DiskRec, Energy, Occ, Kpnt) * Size: 1 197 * 3.99873485170769 * 0.000000000000000 * 15 T Energies for cluster 205 (DiskRec, Energy, Occ, Kpnt) * Size: 1 198 * 4.09025406034576 * 0.000000000000000 * 15 T Energies for cluster 206 (DiskRec, Energy, Occ, Kpnt) * Size: 1 199 * 4.40129995470983 * 0.000000000000000 * 15 T Energies for cluster 207 (DiskRec, Energy, Occ, Kpnt) * Size: 1 200 * 4.55511925040416 * 0.000000000000000 * 15 T Energies for cluster 208 (DiskRec, Energy, Occ, Kpnt) * Size: 1 145 * -0.480526459515827 * 9.375000000000000E-002 * 16 T Energies for cluster 209 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * -7.994118164608850E-002 * 9.375000000000000E-002 * 16 T Energies for cluster 210 (DiskRec, Energy, Occ, Kpnt) * Size: 2 147 * 0.515053783817283 * 9.375000000000000E-002 * 16 T 148 * 0.550257156856709 * 9.375000000000000E-002 * 16 T Energies for cluster 211 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 1.51003307519152 * 0.000000000000000 * 16 T Energies for cluster 212 (DiskRec, Energy, Occ, Kpnt) * Size: 2 150 * 1.70737465068853 * 0.000000000000000 * 16 T 151 * 1.74626377746118 * 0.000000000000000 * 16 T Energies for cluster 213 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 2.02670449083641 * 0.000000000000000 * 16 T Energies for cluster 214 (DiskRec, Energy, Occ, Kpnt) * Size: 1 201 * 2.49096588703487 * 0.000000000000000 * 16 T Energies for cluster 215 (DiskRec, Energy, Occ, Kpnt) * Size: 2 202 * 2.92623640516822 * 0.000000000000000 * 16 T 203 * 2.94081997106976 * 0.000000000000000 * 16 T Energies for cluster 216 (DiskRec, Energy, Occ, Kpnt) * Size: 1 204 * 3.01341681486785 * 0.000000000000000 * 16 T Energies for cluster 217 (DiskRec, Energy, Occ, Kpnt) * Size: 1 205 * 3.58451725102822 * 0.000000000000000 * 16 T Energies for cluster 218 (DiskRec, Energy, Occ, Kpnt) * Size: 1 206 * 3.85641017312426 * 0.000000000000000 * 16 T Energies for cluster 219 (DiskRec, Energy, Occ, Kpnt) * Size: 1 207 * 4.38815248202031 * 0.000000000000000 * 16 T Energies for cluster 220 (DiskRec, Energy, Occ, Kpnt) * Size: 1 208 * 4.74811542450543 * 0.000000000000000 * 16 T Energies for cluster 221 (DiskRec, Energy, Occ, Kpnt) * Size: 1 17 * -0.591144678458431 * 3.125000000000000E-002 * 17 T Energies for cluster 222 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * 2.854593146267415E-002 * 3.125000000000000E-002 * 17 T Energies for cluster 223 (DiskRec, Energy, Occ, Kpnt) * Size: 2 19 * 0.618535985898358 * 3.125000000000000E-002 * 17 T 20 * 0.618539146575474 * 3.125000000000000E-002 * 17 T Energies for cluster 224 (DiskRec, Energy, Occ, Kpnt) * Size: 3 21 * 1.60962746561104 * 0.000000000000000 * 17 T 22 * 1.60962765326094 * 0.000000000000000 * 17 T 23 * 1.63571473917332 * 0.000000000000000 * 17 T Energies for cluster 225 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 1.97507947719842 * 0.000000000000000 * 17 T Energies for cluster 226 (DiskRec, Energy, Occ, Kpnt) * Size: 1 209 * 2.61758654845699 * 0.000000000000000 * 17 T Energies for cluster 227 (DiskRec, Energy, Occ, Kpnt) * Size: 2 210 * 2.74464061776716 * 0.000000000000000 * 17 T 211 * 2.74464107906165 * 0.000000000000000 * 17 T Energies for cluster 228 (DiskRec, Energy, Occ, Kpnt) * Size: 1 212 * 3.02573735206817 * 0.000000000000000 * 17 T Energies for cluster 229 (DiskRec, Energy, Occ, Kpnt) * Size: 2 213 * 3.79611641749328 * 0.000000000000000 * 17 T 214 * 3.79611677358049 * 0.000000000000000 * 17 T Energies for cluster 230 (DiskRec, Energy, Occ, Kpnt) * Size: 1 215 * 4.36625231170546 * 0.000000000000000 * 17 T Energies for cluster 231 (DiskRec, Energy, Occ, Kpnt) * Size: 1 216 * 4.54453352447009 * 0.000000000000000 * 17 T Energies for cluster 232 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -0.585583931433281 * 9.375000000000000E-002 * 18 T Energies for cluster 233 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * 0.251359507639333 * 9.375000000000000E-002 * 18 T Energies for cluster 234 (DiskRec, Energy, Occ, Kpnt) * Size: 2 27 * 0.443683595351573 * 9.375000000000000E-002 * 18 T 28 * 0.456901332706786 * 9.375000000000000E-002 * 18 T Energies for cluster 235 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * 1.29784463141896 * 0.000000000000000 * 18 T Energies for cluster 236 (DiskRec, Energy, Occ, Kpnt) * Size: 1 30 * 1.67020387100892 * 0.000000000000000 * 18 T Energies for cluster 237 (DiskRec, Energy, Occ, Kpnt) * Size: 2 31 * 1.95849926321878 * 0.000000000000000 * 18 T 32 * 1.96162113783442 * 0.000000000000000 * 18 T Energies for cluster 238 (DiskRec, Energy, Occ, Kpnt) * Size: 1 217 * 2.35665647591077 * 0.000000000000000 * 18 T Energies for cluster 239 (DiskRec, Energy, Occ, Kpnt) * Size: 1 218 * 2.99085981363652 * 0.000000000000000 * 18 T Energies for cluster 240 (DiskRec, Energy, Occ, Kpnt) * Size: 1 219 * 3.18393495453714 * 0.000000000000000 * 18 T Energies for cluster 241 (DiskRec, Energy, Occ, Kpnt) * Size: 1 220 * 3.35916293760353 * 0.000000000000000 * 18 T Energies for cluster 242 (DiskRec, Energy, Occ, Kpnt) * Size: 1 221 * 3.74096578947077 * 0.000000000000000 * 18 T Energies for cluster 243 (DiskRec, Energy, Occ, Kpnt) * Size: 2 222 * 3.93945506481961 * 0.000000000000000 * 18 T 223 * 3.95438091868461 * 0.000000000000000 * 18 T Energies for cluster 244 (DiskRec, Energy, Occ, Kpnt) * Size: 1 224 * 4.20009703811568 * 0.000000000000000 * 18 T Energies for cluster 245 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * -0.662327809707883 * 9.375000000000000E-002 * 19 T Energies for cluster 246 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * 0.228490139266714 * 9.375000000000000E-002 * 19 T Energies for cluster 247 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * 0.500039479483000 * 9.375000000000000E-002 * 19 T Energies for cluster 248 (DiskRec, Energy, Occ, Kpnt) * Size: 1 36 * 0.662595465223471 * 9.375000000000000E-002 * 19 T Energies for cluster 249 (DiskRec, Energy, Occ, Kpnt) * Size: 3 37 * 1.61090276466159 * 0.000000000000000 * 19 T 38 * 1.62589610708675 * 0.000000000000000 * 19 T 39 * 1.66421369903071 * 0.000000000000000 * 19 T Energies for cluster 250 (DiskRec, Energy, Occ, Kpnt) * Size: 1 40 * 1.93539577169149 * 0.000000000000000 * 19 T Energies for cluster 251 (DiskRec, Energy, Occ, Kpnt) * Size: 1 225 * 2.44679713039738 * 0.000000000000000 * 19 T Energies for cluster 252 (DiskRec, Energy, Occ, Kpnt) * Size: 1 226 * 2.54168853266079 * 0.000000000000000 * 19 T Energies for cluster 253 (DiskRec, Energy, Occ, Kpnt) * Size: 1 227 * 2.95244205771833 * 0.000000000000000 * 19 T Energies for cluster 254 (DiskRec, Energy, Occ, Kpnt) * Size: 1 228 * 3.14965730318079 * 0.000000000000000 * 19 T Energies for cluster 255 (DiskRec, Energy, Occ, Kpnt) * Size: 1 229 * 3.74766119065065 * 0.000000000000000 * 19 T Energies for cluster 256 (DiskRec, Energy, Occ, Kpnt) * Size: 1 230 * 4.01515688296957 * 0.000000000000000 * 19 T Energies for cluster 257 (DiskRec, Energy, Occ, Kpnt) * Size: 1 231 * 4.17928382772037 * 0.000000000000000 * 19 T Energies for cluster 258 (DiskRec, Energy, Occ, Kpnt) * Size: 1 232 * 4.30700625417435 * 0.000000000000000 * 19 T Energies for cluster 259 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.824130274720597 * 3.125000000000000E-002 * 20 T Energies for cluster 260 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * 0.611543166283797 * 3.125000000000000E-002 * 20 T Energies for cluster 261 (DiskRec, Energy, Occ, Kpnt) * Size: 2 43 * 0.731270926596781 * 3.125000000000000E-002 * 20 T 44 * 0.731271216527076 * 3.125000000000000E-002 * 20 T Energies for cluster 262 (DiskRec, Energy, Occ, Kpnt) * Size: 3 45 * 1.50724896170304 * 0.000000000000000 * 20 T 46 * 1.50724954680209 * 0.000000000000000 * 20 T 47 * 1.51182763090837 * 0.000000000000000 * 20 T Energies for cluster 263 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 1.77682683886722 * 0.000000000000000 * 20 T Energies for cluster 264 (DiskRec, Energy, Occ, Kpnt) * Size: 3 233 * 2.67733440795568 * 0.000000000000000 * 20 T 234 * 2.67733482709252 * 0.000000000000000 * 20 T 235 * 2.67852813028367 * 0.000000000000000 * 20 T Energies for cluster 265 (DiskRec, Energy, Occ, Kpnt) * Size: 1 236 * 3.01087400531273 * 0.000000000000000 * 20 T Energies for cluster 266 (DiskRec, Energy, Occ, Kpnt) * Size: 2 237 * 3.38185315813237 * 0.000000000000000 * 20 T 238 * 3.38185356319585 * 0.000000000000000 * 20 T Energies for cluster 267 (DiskRec, Energy, Occ, Kpnt) * Size: 1 239 * 3.80302493266075 * 0.000000000000000 * 20 T Energies for cluster 268 (DiskRec, Energy, Occ, Kpnt) * Size: 1 240 * 4.51770991734626 * 0.000000000000000 * 20 T RelaxElectrons: Ntot = 8.00000000000000 Exiting PAW program