Running LAPW2 in single processor mode Modus: TOT no read error RECPR LIST: NOFI -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Sr122 LATTICE = B LATTICE CONSTANTS ARE = 7.4158550 7.4158550 23.3653390 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA TYPE OF COORDINATES IN DSPLIT= generate new recprlist KXMAX,KYMAX,KZMAX 22 22 22 1412 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) nwav1,kn 11111 1412 KVEC( 1) = 0 0 0 0.0000 1 KVEC( 2) = 0 0 -2 0.5378 2 KVEC( 3) = 0 -1 -1 0.8889 8 KVEC( 4) = 0 0 -4 1.0756 2 KVEC( 5) = 0 -1 -3 1.1699 8 KVEC( 6) = 1 -1 0 1.1982 4 KVEC( 7) = 1 -1 -2 1.3134 8 KVEC( 8) = 0 -1 -5 1.5892 8 KVEC( 9) = 1 -1 -4 1.6102 8 KVEC( 10) = 0 0 -6 1.6135 2 KVEC( 11) = 0 -2 0 1.6945 4 KVEC( 12) = 0 -2 -2 1.7778 8 KVEC( 13) = 1 -2 -1 1.9135 16 KVEC( 14) = 0 -2 -4 2.0071 8 KVEC( 15) = 1 -1 -6 2.0097 8 KVEC( 16) = 1 -2 -3 2.0591 16 KVEC( 17) = 0 -1 -7 2.0643 8 KVEC( 18) = 0 0 -8 2.1513 2 KVEC( 19) = 1 -2 -5 2.3232 16 KVEC( 20) = 0 -2 -6 2.3398 8 KVEC( 21) = 2 -2 0 2.3964 4 KVEC( 22) = 2 -2 -2 2.4560 8 KVEC( 23) = 1 -1 -8 2.4625 8 KVEC( 24) = 0 -3 -1 2.5560 8 KVEC( 25) = 0 -1 -9 2.5642 8 KVEC( 26) = 2 -2 -4 2.6268 8 KVEC( 27) = 0 -3 -3 2.6667 8 KVEC( 28) = 1 -2 -7 2.6707 16 KVEC( 29) = 1 -3 0 2.6793 8 KVEC( 30) = 0 0 -10 2.6891 2 KVEC( 31) = 1 -3 -2 2.7327 16 KVEC( 32) = 0 -2 -8 2.7385 8 KVEC( 33) = 0 -3 -5 2.8755 8 KVEC( 34) = 1 -3 -4 2.8871 16 KVEC( 35) = 2 -2 -6 2.8890 8 KVEC( 36) = 1 -1 -10 2.9440 8 KVEC( 37) = 2 -3 -1 3.0667 16 KVEC( 38) = 1 -2 -9 3.0735 16 KVEC( 39) = 0 -1 -11 3.0770 8 KVEC( 40) = 1 -3 -6 3.1276 16 KVEC( 41) = 2 -3 -3 3.1596 16 KVEC( 42) = 0 -3 -7 3.1629 8 KVEC( 43) = 0 -2 -10 3.1785 8 KVEC( 44) = 2 -2 -8 3.2204 8 KVEC( 45) = 0 0 -12 3.2269 2 KVEC( 46) = 2 -3 -5 3.3377 16 KVEC( 47) = 0 -4 0 3.3891 4 KVEC( 48) = 0 -4 -2 3.4315 8 KVEC( 49) = 1 -3 -8 3.4361 16 KVEC( 50) = 1 -1 -12 3.4422 8 KVEC( 51) = 1 -4 -1 3.5037 16 KVEC( 52) = 0 -3 -9 3.5097 8 KVEC( 53) = 1 -2 -11 3.5127 16 KVEC( 54) = 0 -4 -4 3.5557 8 KVEC( 55) = 1 -4 -3 3.5853 16 KVEC( 56) = 2 -3 -7 3.5882 16 KVEC( 57) = 3 -3 0 3.5946 4 KVEC( 58) = 0 -1 -13 3.5970 8 KVEC( 59) = 2 -2 -10 3.6020 8 KVEC( 60) = 3 -3 -2 3.6346 8 KVEC( 61) = 0 -2 -12 3.6448 8 KVEC( 62) = 1 -4 -5 3.7432 16 KVEC( 63) = 3 -3 -4 3.7521 8 KVEC( 64) = 0 -4 -6 3.7535 8 KVEC( 65) = 0 0 -14 3.7647 2 KVEC( 66) = 2 -4 0 3.7891 8 KVEC( 67) = 1 -3 -10 3.7960 16 KVEC( 68) = 2 -4 -2 3.8271 16 KVEC( 69) = 2 -3 -9 3.8974 16 KVEC( 70) = 0 -3 -11 3.9001 8 KVEC( 71) = 2 -4 -4 3.9388 16 KVEC( 72) = 3 -3 -6 3.9401 8 KVEC( 73) = 1 -1 -14 3.9508 8 KVEC( 74) = 1 -4 -7 3.9682 16 KVEC( 75) = 1 -2 -13 3.9762 16 KVEC( 76) = 0 -4 -8 4.0142 8 KVEC( 77) = 2 -2 -12 4.0194 8 KVEC( 78) = 2 -4 -6 4.1183 16 KVEC( 79) = 0 -1 -15 4.1217 8 KVEC( 80) = 0 -2 -14 4.1285 8 KVEC( 81) = 3 -3 -8 4.1892 8 KVEC( 82) = 1 -3 -12 4.1942 16 KVEC( 83) = 3 -4 -1 4.2448 16 KVEC( 84) = 0 -5 -1 4.2448 8 KVEC( 85) = 1 -4 -9 4.2498 16 KVEC( 86) = 2 -3 -11 4.2523 16 KVEC( 87) = 0 0 -16 4.3026 2 KVEC( 88) = 3 -4 -3 4.3124 16 KVEC( 89) = 0 -5 -3 4.3124 8 KVEC( 90) = 1 -5 0 4.3202 8 KVEC( 91) = 0 -3 -13 4.3222 8 KVEC( 92) = 0 -4 -10 4.3263 8 KVEC( 93) = 1 -5 -2 4.3536 16 KVEC( 94) = 2 -4 -8 4.3572 16 KVEC( 95) = 3 -4 -5 4.4446 16 KVEC( 96) = 0 -5 -5 4.4446 8 KVEC( 97) = 1 -5 -4 4.4521 16 KVEC( 98) = 1 -2 -15 4.4564 16 KVEC( 99) = 2 -2 -14 4.4628 8 KVEC( 100) = 1 -1 -16 4.4663 8 KVEC( 101) = 3 -3 -10 4.4892 8 KVEC( 102) = 2 -5 -1 4.5706 16 KVEC( 103) = 1 -4 -11 4.5775 16 KVEC( 104) = 1 -5 -6 4.6117 16 KVEC( 105) = 1 -3 -14 4.6208 16 KVEC( 106) = 0 -2 -16 4.6242 8 KVEC( 107) = 2 -5 -3 4.6334 16 KVEC( 108) = 3 -4 -7 4.6357 16 KVEC( 109) = 0 -5 -7 4.6357 8 KVEC( 110) = 2 -3 -13 4.6425 16 KVEC( 111) = 2 -4 -10 4.6463 16 KVEC( 112) = 0 -1 -17 4.6493 8 KVEC( 113) = 0 -4 -12 4.6796 8 KVEC( 114) = 2 -5 -5 4.7566 16 KVEC( 115) = 0 -3 -15 4.7677 8 KVEC( 116) = 4 -4 0 4.7928 4 KVEC( 117) = 4 -4 -2 4.8229 8 KVEC( 118) = 1 -5 -8 4.8262 16 KVEC( 119) = 3 -3 -12 4.8306 8 KVEC( 120) = 0 0 -18 4.8404 2 KVEC( 121) = 3 -4 -9 4.8789 16 KVEC( 122) = 0 -5 -9 4.8789 8 KVEC( 123) = 4 -4 -4 4.9121 8 KVEC( 124) = 2 -2 -16 4.9249 8 KVEC( 125) = 2 -5 -7 4.9357 16 KVEC( 126) = 3 -5 0 4.9404 8 KVEC( 127) = 1 -4 -13 4.9421 16 KVEC( 128) = 1 -2 -17 4.9485 16 KVEC( 129) = 3 -5 -2 4.9695 16 KVEC( 130) = 2 -4 -12 4.9770 16 KVEC( 131) = 1 -1 -18 4.9865 8 KVEC( 132) = 3 -5 -4 5.0561 16 KVEC( 133) = 4 -4 -6 5.0571 8 KVEC( 134) = 2 -3 -15 5.0599 16 KVEC( 135) = 0 -4 -14 5.0655 8 KVEC( 136) = 1 -3 -16 5.0686 16 KVEC( 137) = 0 -6 0 5.0836 4 KVEC( 138) = 1 -5 -10 5.0888 16 KVEC( 139) = 0 -6 -2 5.1120 8 KVEC( 140) = 0 -2 -18 5.1284 8 KVEC( 141) = 1 -6 -1 5.1607 16 KVEC( 142) = 2 -5 -9 5.1648 16 KVEC( 143) = 3 -4 -11 5.1668 16 KVEC( 144) = 0 -5 -11 5.1668 8 KVEC( 145) = 0 -1 -19 5.1791 8 KVEC( 146) = 0 -6 -4 5.1961 8 KVEC( 147) = 3 -5 -6 5.1971 16 KVEC( 148) = 3 -3 -14 5.2053 8 KVEC( 149) = 1 -6 -3 5.2165 16 KVEC( 150) = 0 -3 -17 5.2306 8 KVEC( 151) = 4 -4 -8 5.2535 8 KVEC( 152) = 1 -6 -5 5.3262 16 KVEC( 153) = 0 -6 -6 5.3335 8 KVEC( 154) = 1 -4 -15 5.3361 16 KVEC( 155) = 2 -4 -14 5.3414 16 KVEC( 156) = 2 -6 0 5.3586 8 KVEC( 157) = 0 0 -20 5.3782 2 KVEC( 158) = 2 -6 -2 5.3855 16 KVEC( 159) = 3 -5 -8 5.3884 16 KVEC( 160) = 1 -5 -12 5.3923 16 KVEC( 161) = 2 -2 -18 5.4011 8 KVEC( 162) = 4 -5 -1 5.4318 16 KVEC( 163) = 2 -5 -11 5.4376 16 KVEC( 164) = 1 -2 -19 5.4492 16 KVEC( 165) = 2 -6 -4 5.4655 16 KVEC( 166) = 0 -4 -16 5.4770 8 KVEC( 167) = 4 -5 -3 5.4848 16 KVEC( 168) = 1 -6 -7 5.4867 16 KVEC( 169) = 3 -4 -13 5.4925 16 KVEC( 170) = 0 -5 -13 5.4925 8 KVEC( 171) = 4 -4 -10 5.4957 8 KVEC( 172) = 2 -3 -17 5.4982 16 KVEC( 173) = 1 -1 -20 5.5101 8 KVEC( 174) = 0 -6 -8 5.5200 8 KVEC( 175) = 1 -3 -18 5.5324 16 KVEC( 176) = 4 -5 -5 5.5893 16 KVEC( 177) = 2 -6 -6 5.5962 16 KVEC( 178) = 3 -3 -16 5.6066 8 KVEC( 179) = 3 -5 -10 5.6248 16 KVEC( 180) = 0 -2 -20 5.6388 8 KVEC( 181) = 3 -6 -1 5.6900 16 KVEC( 182) = 1 -6 -9 5.6937 16 KVEC( 183) = 0 -3 -19 5.7066 8 KVEC( 184) = 0 -1 -21 5.7103 8 KVEC( 185) = 1 -5 -14 5.7304 16 KVEC( 186) = 2 -4 -16 5.7332 16 KVEC( 187) = 3 -6 -3 5.7406 16 KVEC( 188) = 4 -5 -7 5.7424 16 KVEC( 189) = 2 -5 -13 5.7479 16 KVEC( 190) = 0 -6 -10 5.7510 8 KVEC( 191) = 1 -4 -17 5.7534 16 KVEC( 192) = 2 -6 -8 5.7743 16 KVEC( 193) = 4 -4 -12 5.7779 8 KVEC( 194) = 3 -6 -5 5.8405 16 KVEC( 195) = 3 -4 -15 5.8495 16 KVEC( 196) = 0 -5 -15 5.8495 8 KVEC( 197) = 2 -2 -20 5.8880 8 KVEC( 198) = 3 -5 -12 5.9009 16 KVEC( 199) = 0 -4 -18 5.9089 8 KVEC( 200) = 0 0 -22 5.9160 2 KVEC( 201) = 0 -7 -1 5.9369 8 KVEC( 202) = 4 -5 -9 5.9405 16 KVEC( 203) = 1 -6 -11 5.9423 16 KVEC( 204) = 2 -3 -19 5.9529 16 KVEC( 205) = 1 -2 -21 5.9564 16 KVEC( 206) = 0 -7 -3 5.9855 8 KVEC( 207) = 3 -6 -7 5.9872 16 KVEC( 208) = 5 -5 0 5.9911 4 KVEC( 209) = 1 -7 0 5.9911 8 KVEC( 210) = 2 -6 -10 5.9955 16 KVEC( 211) = 1 -3 -20 6.0086 16 KVEC( 212) = 5 -5 -2 6.0152 8 KVEC( 213) = 1 -7 -2 6.0152 16 KVEC( 214) = 0 -6 -12 6.0213 8 KVEC( 215) = 3 -3 -18 6.0292 8 KVEC( 216) = 1 -1 -22 6.0362 8 KVEC( 217) = 0 -7 -5 6.0813 8 KVEC( 218) = 5 -5 -4 6.0869 8 KVEC( 219) = 1 -7 -4 6.0869 16 KVEC( 220) = 2 -5 -15 6.0900 16 KVEC( 221) = 4 -4 -14 6.0946 8 KVEC( 222) = 1 -5 -16 6.0972 16 KVEC( 223) = 4 -6 0 6.1097 8 KVEC( 224) = 4 -6 -2 6.1333 16 KVEC( 225) = 2 -4 -18 6.1471 16 KVEC( 226) = 0 -2 -22 6.1539 8 KVEC( 227) = 2 -7 -1 6.1740 16 KVEC( 228) = 3 -6 -9 6.1774 16 KVEC( 229) = 4 -5 -11 6.1792 16 KVEC( 230) = 1 -4 -19 6.1894 16 KVEC( 231) = 0 -3 -21 6.1928 8 KVEC( 232) = 4 -6 -4 6.2037 16 KVEC( 233) = 5 -5 -6 6.2045 8 KVEC( 234) = 1 -7 -6 6.2045 16 KVEC( 235) = 3 -5 -14 6.2113 16 KVEC( 236) = 2 -7 -3 6.2207 16 KVEC( 237) = 0 -7 -7 6.2224 8 KVEC( 238) = 1 -6 -13 6.2275 16 KVEC( 239) = 3 -4 -17 6.2326 16 KVEC( 240) = 0 -5 -17 6.2326 8 KVEC( 241) = 0 -1 -23 6.2427 8 KVEC( 242) = 2 -6 -12 6.2552 16 KVEC( 243) = 2 -7 -5 6.3130 16 KVEC( 244) = 4 -6 -6 6.3192 16 KVEC( 245) = 0 -6 -14 6.3258 8 KVEC( 246) = 0 -4 -20 6.3570 8 KVEC( 247) = 5 -5 -8 6.3656 8 KVEC( 248) = 1 -7 -8 6.3656 16 KVEC( 249) = 2 -2 -22 6.3830 8 KVEC( 250) = 0 -7 -9 6.4056 8 KVEC( 251) = 3 -6 -11 6.4073 16 KVEC( 252) = 2 -3 -21 6.4204 16 KVEC( 253) = 4 -4 -16 6.4408 8 KVEC( 254) = 2 -7 -7 6.4490 16 KVEC( 255) = 3 -7 0 6.4526 8 KVEC( 256) = 0 0 -24 6.4539 2 KVEC( 257) = 4 -5 -13 6.4539 16 KVEC( 258) = 2 -5 -17 6.4588 16 KVEC( 259) = 1 -2 -23 6.4686 16 KVEC( 260) = 3 -3 -20 6.4689 8 KVEC( 261) = 3 -7 -2 6.4749 16 KVEC( 262) = 4 -6 -8 6.4774 16 KVEC( 263) = 1 -5 -18 6.4880 16 KVEC( 264) = 1 -3 -22 6.4945 16 KVEC( 265) = 3 -7 -4 6.5416 16 KVEC( 266) = 1 -6 -15 6.5445 16 KVEC( 267) = 2 -6 -14 6.5489 16 KVEC( 268) = 3 -5 -16 6.5513 16 KVEC( 269) = 1 -1 -24 6.5641 8 KVEC( 270) = 5 -5 -10 6.5669 8 KVEC( 271) = 1 -7 -10 6.5669 16 KVEC( 272) = 2 -4 -20 6.5789 16 KVEC( 273) = 5 -6 -1 6.6228 16 KVEC( 274) = 2 -7 -9 6.6260 16 KVEC( 275) = 0 -7 -11 6.6276 8 KVEC( 276) = 3 -4 -19 6.6371 16 KVEC( 277) = 0 -5 -19 6.6371 8 KVEC( 278) = 1 -4 -21 6.6403 16 KVEC( 279) = 3 -7 -6 6.6512 16 KVEC( 280) = 0 -6 -16 6.6599 8 KVEC( 281) = 5 -6 -3 6.6663 16 KVEC( 282) = 0 -2 -24 6.6726 8 KVEC( 283) = 3 -6 -13 6.6727 16 KVEC( 284) = 4 -6 -10 6.6753 16 KVEC( 285) = 0 -3 -23 6.6869 8 KVEC( 286) = 5 -6 -5 6.7526 16 KVEC( 287) = 4 -5 -15 6.7604 16 KVEC( 288) = 0 -1 -25 6.7759 8 KVEC( 289) = 0 -8 0 6.7781 4 KVEC( 290) = 0 -8 -2 6.7994 8 KVEC( 291) = 3 -7 -8 6.8017 16 KVEC( 292) = 5 -5 -12 6.8048 8 KVEC( 293) = 1 -7 -12 6.8048 16 KVEC( 294) = 4 -4 -18 6.8118 8 KVEC( 295) = 0 -4 -22 6.8180 8 KVEC( 296) = 4 -7 -1 6.8361 16 KVEC( 297) = 1 -8 -1 6.8361 16 KVEC( 298) = 2 -7 -11 6.8408 16 KVEC( 299) = 2 -5 -19 6.8500 16 KVEC( 300) = 0 -8 -4 6.8629 8 KVEC( 301) = 2 -6 -16 6.8721 16 KVEC( 302) = 4 -7 -3 6.8783 16 KVEC( 303) = 1 -8 -3 6.8783 16 KVEC( 304) = 5 -6 -7 6.8799 16 KVEC( 305) = 2 -2 -24 6.8844 8 KVEC( 306) = 0 -7 -13 6.8845 8 KVEC( 307) = 1 -6 -17 6.8891 16 KVEC( 308) = 2 -3 -23 6.8982 16 KVEC( 309) = 1 -5 -20 6.8985 16 KVEC( 310) = 4 -6 -12 6.9095 16 KVEC( 311) = 3 -5 -18 6.9164 16 KVEC( 312) = 3 -3 -22 6.9225 8 KVEC( 313) = 4 -7 -5 6.9619 16 KVEC( 314) = 1 -8 -5 6.9619 16 KVEC( 315) = 0 -8 -6 6.9675 8 KVEC( 316) = 3 -6 -15 6.9695 16 KVEC( 317) = 1 -2 -25 6.9846 16 KVEC( 318) = 2 -8 0 6.9867 8 KVEC( 319) = 1 -3 -24 6.9879 16 KVEC( 320) = 3 -7 -10 6.9905 16 KVEC( 321) = 0 0 -26 6.9917 2 KVEC( 322) = 2 -8 -2 7.0074 16 KVEC( 323) = 0 -6 -18 7.0194 8 KVEC( 324) = 2 -4 -22 7.0254 16 KVEC( 325) = 5 -6 -9 7.0460 16 KVEC( 326) = 3 -4 -21 7.0595 16 KVEC( 327) = 0 -5 -21 7.0595 8 KVEC( 328) = 2 -8 -4 7.0690 16 KVEC( 329) = 5 -5 -14 7.0757 8 KVEC( 330) = 1 -7 -14 7.0757 16 KVEC( 331) = 4 -7 -7 7.0855 16 KVEC( 332) = 1 -8 -7 7.0855 16 KVEC( 333) = 2 -7 -13 7.0899 16 KVEC( 334) = 1 -1 -26 7.0936 8 KVEC( 335) = 4 -5 -17 7.0944 16 KVEC( 336) = 1 -4 -23 7.1033 16 KVEC( 337) = 0 -8 -8 7.1113 8 KVEC( 338) = 2 -8 -6 7.1706 16 KVEC( 339) = 0 -7 -15 7.1725 8 KVEC( 340) = 4 -6 -14 7.1765 16 KVEC( 341) = 0 -3 -25 7.1872 8 KVEC( 342) = 6 -6 0 7.1893 4 KVEC( 343) = 0 -2 -26 7.1941 8 KVEC( 344) = 4 -4 -20 7.2039 8 KVEC( 345) = 6 -6 -2 7.2094 8 KVEC( 346) = 3 -7 -12 7.2145 16 KVEC( 347) = 2 -6 -18 7.2211 16 KVEC( 348) = 3 -8 -1 7.2440 16 KVEC( 349) = 4 -7 -9 7.2469 16 KVEC( 350) = 1 -8 -9 7.2469 16 KVEC( 351) = 5 -6 -11 7.2484 16 KVEC( 352) = 1 -6 -19 7.2571 16 KVEC( 353) = 2 -5 -21 7.2600 16 KVEC( 354) = 6 -6 -4 7.2693 8 KVEC( 355) = 3 -8 -3 7.2838 16 KVEC( 356) = 5 -7 0 7.2884 8 KVEC( 357) = 0 -4 -24 7.2896 8 KVEC( 358) = 0 -8 -10 7.2921 8 KVEC( 359) = 3 -6 -17 7.2940 16 KVEC( 360) = 3 -5 -20 7.3029 16 KVEC( 361) = 5 -7 -2 7.3083 16 KVEC( 362) = 0 -1 -27 7.3099 8 KVEC( 363) = 2 -8 -8 7.3104 16 KVEC( 364) = 1 -5 -22 7.3255 16 KVEC( 365) = 3 -8 -5 7.3628 16 KVEC( 366) = 5 -7 -4 7.3674 16 KVEC( 367) = 6 -6 -6 7.3681 8 KVEC( 368) = 2 -7 -15 7.3700 16 KVEC( 369) = 5 -5 -16 7.3760 8 KVEC( 370) = 1 -7 -16 7.3760 16 KVEC( 371) = 2 -3 -25 7.3843 16 KVEC( 372) = 3 -3 -24 7.3874 8 KVEC( 373) = 2 -2 -26 7.3910 8 KVEC( 374) = 0 -6 -20 7.4005 8 KVEC( 375) = 4 -7 -11 7.4438 16 KVEC( 376) = 1 -8 -11 7.4438 16 KVEC( 377) = 4 -5 -19 7.4523 16 KVEC( 378) = 5 -7 -6 7.4649 16 KVEC( 379) = 3 -7 -14 7.4705 16 KVEC( 380) = 4 -6 -16 7.4727 16 KVEC( 381) = 3 -8 -7 7.4798 16 KVEC( 382) = 2 -4 -24 7.4839 16 KVEC( 383) = 5 -6 -13 7.4840 16 KVEC( 384) = 2 -8 -10 7.4864 16 KVEC( 385) = 1 -3 -26 7.4875 16 KVEC( 386) = 0 -7 -17 7.4882 8 KVEC( 387) = 3 -4 -23 7.4967 16 KVEC( 388) = 0 -5 -23 7.4967 8 KVEC( 389) = 1 -2 -27 7.5037 16 KVEC( 390) = 6 -6 -8 7.5042 8 KVEC( 391) = 0 -8 -12 7.5071 8 KVEC( 392) = 0 0 -28 7.5295 2 KVEC( 393) = 1 -4 -25 7.5762 16 KVEC( 394) = 4 -8 0 7.5782 8 KVEC( 395) = 2 -6 -20 7.5921 16 KVEC( 396) = 4 -8 -2 7.5972 16 KVEC( 397) = 5 -7 -8 7.5993 16 KVEC( 398) = 4 -4 -22 7.6139 8 KVEC( 399) = 1 -1 -28 7.6242 8 KVEC( 400) = 0 -9 -1 7.6301 8 KVEC( 401) = 3 -8 -9 7.6329 16 KVEC( 402) = 3 -6 -19 7.6425 16 KVEC( 403) = 1 -6 -21 7.6453 16 KVEC( 404) = 4 -8 -4 7.6541 16 KVEC( 405) = 0 -9 -3 7.6679 8 KVEC( 406) = 1 -9 0 7.6723 8 KVEC( 407) = 4 -7 -13 7.6734 16 KVEC( 408) = 1 -8 -13 7.6734 16 KVEC( 409) = 6 -6 -10 7.6757 8 KVEC( 410) = 2 -7 -17 7.6776 16 KVEC( 411) = 2 -5 -23 7.6858 16 KVEC( 412) = 1 -9 -2 7.6911 16 KVEC( 413) = 0 -3 -27 7.6926 8 KVEC( 414) = 2 -8 -12 7.6959 16 KVEC( 415) = 5 -5 -18 7.7021 8 KVEC( 416) = 1 -7 -18 7.7021 16 KVEC( 417) = 3 -5 -22 7.7076 16 KVEC( 418) = 0 -2 -28 7.7178 8 KVEC( 419) = 0 -9 -5 7.7430 8 KVEC( 420) = 1 -9 -4 7.7473 16 KVEC( 421) = 4 -8 -6 7.7480 16 KVEC( 422) = 5 -6 -15 7.7498 16 KVEC( 423) = 0 -8 -14 7.7535 8 KVEC( 424) = 3 -7 -16 7.7555 16 KVEC( 425) = 1 -5 -24 7.7664 16 KVEC( 426) = 5 -7 -10 7.7687 16 KVEC( 427) = 0 -4 -26 7.7698 8 KVEC( 428) = 4 -6 -18 7.7947 16 KVEC( 429) = 0 -6 -22 7.8001 8 KVEC( 430) = 6 -7 -1 7.8160 16 KVEC( 431) = 2 -9 -1 7.8160 16 KVEC( 432) = 3 -8 -11 7.8201 16 KVEC( 433) = 0 -7 -19 7.8281 8 KVEC( 434) = 4 -5 -21 7.8308 16 KVEC( 435) = 1 -9 -6 7.8401 16 KVEC( 436) = 0 -1 -29 7.8443 8 KVEC( 437) = 6 -7 -3 7.8529 16 KVEC( 438) = 2 -9 -3 7.8529 16 KVEC( 439) = 0 -9 -7 7.8543 8 KVEC( 440) = 3 -3 -26 7.8616 8 KVEC( 441) = 2 -3 -27 7.8771 16 KVEC( 442) = 4 -8 -8 7.8776 16 KVEC( 443) = 6 -6 -12 7.8803 8 KVEC( 444) = 2 -2 -28 7.9017 8 KVEC( 445) = 6 -7 -5 7.9263 16 KVEC( 446) = 2 -9 -5 7.9263 16 KVEC( 447) = 4 -7 -15 7.9329 16 KVEC( 448) = 1 -8 -15 7.9329 16 KVEC( 449) = 2 -8 -14 7.9365 16 KVEC( 450) = 3 -4 -25 7.9462 16 KVEC( 451) = 0 -5 -25 7.9462 8 KVEC( 452) = 2 -4 -26 7.9524 16 KVEC( 453) = 1 -9 -8 7.9682 16 KVEC( 454) = 5 -7 -12 7.9708 16 KVEC( 455) = 2 -6 -22 7.9821 16 KVEC( 456) = 1 -3 -28 7.9920 16 KVEC( 457) = 5 -8 -1 7.9976 16 KVEC( 458) = 0 -9 -9 8.0002 8 KVEC( 459) = 2 -7 -19 8.0095 16 KVEC( 460) = 3 -6 -21 8.0121 16 KVEC( 461) = 1 -2 -29 8.0252 16 KVEC( 462) = 0 -8 -16 8.0284 8 KVEC( 463) = 5 -8 -3 8.0337 16 KVEC( 464) = 6 -7 -7 8.0350 16 KVEC( 465) = 2 -9 -7 8.0350 16 KVEC( 466) = 3 -9 0 8.0378 8 KVEC( 467) = 4 -4 -24 8.0389 8 KVEC( 468) = 3 -8 -13 8.0389 16 KVEC( 469) = 4 -8 -10 8.0411 16 KVEC( 470) = 5 -6 -17 8.0429 16 KVEC( 471) = 1 -6 -23 8.0507 16 KVEC( 472) = 5 -5 -20 8.0510 8 KVEC( 473) = 1 -7 -20 8.0510 16 KVEC( 474) = 3 -9 -2 8.0558 16 KVEC( 475) = 1 -4 -27 8.0573 16 KVEC( 476) = 3 -7 -18 8.0663 16 KVEC( 477) = 0 0 -30 8.0673 2 KVEC( 478) = 5 -8 -5 8.1054 16 KVEC( 479) = 3 -9 -4 8.1095 16 KVEC( 480) = 6 -6 -14 8.1154 8 KVEC( 481) = 2 -5 -25 8.1249 16 KVEC( 482) = 3 -5 -24 8.1277 16 KVEC( 483) = 1 -9 -10 8.1299 16 KVEC( 484) = 4 -6 -20 8.1396 16 KVEC( 485) = 1 -1 -30 8.1558 8 KVEC( 486) = 6 -7 -9 8.1777 16 KVEC( 487) = 2 -9 -9 8.1777 16 KVEC( 488) = 0 -9 -11 8.1790 8 KVEC( 489) = 0 -7 -21 8.1893 8 KVEC( 490) = 3 -9 -6 8.1982 16 KVEC( 491) = 0 -3 -29 8.2022 8 KVEC( 492) = 5 -7 -14 8.2033 16 KVEC( 493) = 2 -8 -16 8.2053 16 KVEC( 494) = 5 -8 -7 8.2117 16 KVEC( 495) = 0 -6 -24 8.2155 8 KVEC( 496) = 1 -5 -26 8.2187 16 KVEC( 497) = 4 -7 -17 8.2194 16 KVEC( 498) = 1 -8 -17 8.2194 16 KVEC( 499) = 4 -5 -23 8.2271 16 KVEC( 500) = 4 -8 -12 8.2366 16 KVEC( 501) = 0 -2 -30 8.2434 8 KVEC( 502) = 0 -4 -28 8.2571 8 KVEC( 503) = 3 -8 -15 8.2870 16 KVEC( 504) = 3 -9 -8 8.3208 16 KVEC( 505) = 1 -9 -12 8.3233 16 KVEC( 506) = 0 -8 -18 8.3290 8 KVEC( 507) = 3 -3 -28 8.3435 8 KVEC( 508) = 4 -9 -1 8.3489 16 KVEC( 509) = 5 -8 -9 8.3514 16 KVEC( 510) = 6 -7 -11 8.3527 16 KVEC( 511) = 2 -9 -11 8.3527 16 KVEC( 512) = 5 -6 -19 8.3603 16 KVEC( 513) = 2 -7 -21 8.3628 16 KVEC( 514) = 2 -3 -29 8.3754 16 KVEC( 515) = 6 -6 -16 8.3784 8 KVEC( 516) = 0 -1 -31 8.3792 8 KVEC( 517) = 4 -9 -3 8.3835 16 KVEC( 518) = 7 -7 0 8.3875 4 KVEC( 519) = 2 -6 -24 8.3885 16 KVEC( 520) = 0 -9 -13 8.3885 8 KVEC( 521) = 3 -6 -23 8.3998 16 KVEC( 522) = 3 -7 -20 8.4000 16 KVEC( 523) = 7 -7 -2 8.4047 8 KVEC( 524) = 3 -4 -27 8.4061 16 KVEC( 525) = 0 -5 -27 8.4061 8 KVEC( 526) = 2 -2 -30 8.4157 8 KVEC( 527) = 5 -5 -22 8.4198 8 KVEC( 528) = 1 -7 -22 8.4198 16 KVEC( 529) = 2 -4 -28 8.4291 16 KVEC( 530) = 4 -9 -5 8.4522 16 KVEC( 531) = 7 -7 -4 8.4562 8 KVEC( 532) = 4 -8 -14 8.4618 16 KVEC( 533) = 5 -7 -16 8.4637 16 KVEC( 534) = 1 -6 -25 8.4709 16 KVEC( 535) = 6 -8 0 8.4726 8 KVEC( 536) = 0 -10 0 8.4726 4 KVEC( 537) = 3 -9 -10 8.4757 16 KVEC( 538) = 4 -4 -26 8.4767 8 KVEC( 539) = 6 -8 -2 8.4897 16 KVEC( 540) = 0 -10 -2 8.4897 8 KVEC( 541) = 2 -8 -18 8.4996 16 KVEC( 542) = 1 -3 -30 8.5006 16 KVEC( 543) = 4 -6 -22 8.5046 16 KVEC( 544) = 1 -10 -1 8.5191 16 KVEC( 545) = 5 -8 -11 8.5229 16 KVEC( 546) = 4 -7 -19 8.5303 16 KVEC( 547) = 1 -8 -19 8.5303 16 KVEC( 548) = 6 -8 -4 8.5406 16 KVEC( 549) = 0 -10 -4 8.5406 8 KVEC( 550) = 7 -7 -6 8.5413 8 KVEC( 551) = 1 -4 -29 8.5451 16 KVEC( 552) = 1 -9 -14 8.5462 16 KVEC( 553) = 1 -2 -31 8.5488 16 KVEC( 554) = 1 -10 -3 8.5530 16 KVEC( 555) = 4 -9 -7 8.5543 16 KVEC( 556) = 6 -7 -13 8.5580 16 KVEC( 557) = 2 -9 -13 8.5580 16 KVEC( 558) = 3 -5 -26 8.5610 16 KVEC( 559) = 3 -8 -17 8.5617 16 KVEC( 560) = 0 -7 -23 8.5690 8 KVEC( 561) = 2 -5 -27 8.5752 16 KVEC( 562) = 0 0 -32 8.6051 2 KVEC( 563) = 1 -10 -5 8.6204 16 KVEC( 564) = 6 -8 -6 8.6249 16 KVEC( 565) = 0 -10 -6 8.6249 8 KVEC( 566) = 0 -9 -15 8.6265 8 KVEC( 567) = 4 -5 -25 8.6387 16 KVEC( 568) = 2 -10 0 8.6404 8 KVEC( 569) = 0 -6 -26 8.6444 8 KVEC( 570) = 0 -8 -20 8.6526 8 KVEC( 571) = 2 -10 -2 8.6572 16 KVEC( 572) = 7 -7 -8 8.6590 8 KVEC( 573) = 3 -9 -12 8.6614 16 KVEC( 574) = 6 -6 -18 8.6669 8 KVEC( 575) = 1 -5 -28 8.6809 16 KVEC( 576) = 1 -1 -32 8.6882 8 KVEC( 577) = 4 -9 -9 8.6885 16 KVEC( 578) = 5 -6 -21 8.6994 16 KVEC( 579) = 2 -10 -4 8.7071 16 KVEC( 580) = 4 -8 -16 8.7144 16 KVEC( 581) = 0 -3 -31 8.7151 8 KVEC( 582) = 1 -10 -7 8.7205 16 KVEC( 583) = 5 -9 0 8.7231 8 KVEC( 584) = 5 -8 -13 8.7241 16 KVEC( 585) = 2 -7 -23 8.7350 16 KVEC( 586) = 5 -9 -2 8.7397 16 KVEC( 587) = 6 -8 -8 8.7415 16 KVEC( 588) = 0 -10 -8 8.7415 8 KVEC( 589) = 5 -7 -18 8.7493 16 KVEC( 590) = 0 -4 -30 8.7503 8 KVEC( 591) = 3 -7 -22 8.7541 16 KVEC( 592) = 0 -2 -32 8.7704 8 KVEC( 593) = 5 -9 -4 8.7892 16 KVEC( 594) = 2 -10 -6 8.7898 16 KVEC( 595) = 6 -7 -15 8.7914 16 KVEC( 596) = 2 -9 -15 8.7914 16 KVEC( 597) = 1 -9 -16 8.7964 16 KVEC( 598) = 3 -6 -25 8.8034 16 KVEC( 599) = 5 -5 -24 8.8060 8 KVEC( 600) = 1 -7 -24 8.8060 16 KVEC( 601) = 7 -7 -10 8.8080 8 KVEC( 602) = 2 -6 -26 8.8090 16 KVEC( 603) = 2 -8 -20 8.8170 16 KVEC( 604) = 3 -3 -30 8.8319 8 KVEC( 605) = 3 -10 -1 8.8498 16 KVEC( 606) = 1 -10 -9 8.8522 16 KVEC( 607) = 4 -9 -11 8.8534 16 KVEC( 608) = 3 -8 -19 8.8605 16 KVEC( 609) = 4 -7 -21 8.8629 16 KVEC( 610) = 1 -8 -21 8.8629 16 KVEC( 611) = 5 -9 -6 8.8711 16 KVEC( 612) = 3 -4 -29 8.8748 16 KVEC( 613) = 0 -5 -29 8.8748 8 KVEC( 614) = 3 -9 -14 8.8758 16 KVEC( 615) = 2 -3 -31 8.8783 16 KVEC( 616) = 3 -10 -3 8.8824 16 KVEC( 617) = 4 -6 -24 8.8871 16 KVEC( 618) = 6 -8 -10 8.8891 16 KVEC( 619) = 0 -10 -10 8.8891 8 KVEC( 620) = 0 -9 -17 8.8907 8 KVEC( 621) = 1 -6 -27 8.9037 16 KVEC( 622) = 2 -10 -8 8.9042 16 KVEC( 623) = 2 -4 -30 8.9128 16 KVEC( 624) = 0 -1 -33 8.9144 8 KVEC( 625) = 4 -4 -28 8.9255 8 KVEC( 626) = 2 -2 -32 8.9326 8 KVEC( 627) = 3 -10 -5 8.9473 16 KVEC( 628) = 5 -8 -15 8.9532 16 KVEC( 629) = 0 -7 -25 8.9650 8 KVEC( 630) = 6 -6 -20 8.9784 8 KVEC( 631) = 5 -9 -8 8.9845 16 KVEC( 632) = 7 -7 -12 8.9868 8 KVEC( 633) = 4 -8 -18 8.9921 16 KVEC( 634) = 0 -8 -22 8.9968 8 KVEC( 635) = 3 -5 -28 9.0056 16 KVEC( 636) = 7 -8 -1 9.0106 16 KVEC( 637) = 1 -3 -32 9.0126 16 KVEC( 638) = 1 -10 -11 9.0141 16 KVEC( 639) = 2 -5 -29 9.0351 16 KVEC( 640) = 1 -4 -31 9.0386 16 KVEC( 641) = 7 -8 -3 9.0426 16 KVEC( 642) = 3 -10 -7 9.0438 16 KVEC( 643) = 4 -9 -13 9.0473 16 KVEC( 644) = 2 -10 -10 9.0492 16 KVEC( 645) = 6 -7 -17 9.0508 16 KVEC( 646) = 2 -9 -17 9.0508 16 KVEC( 647) = 5 -6 -23 9.0577 16 KVEC( 648) = 5 -7 -20 9.0580 16 KVEC( 649) = 4 -5 -27 9.0636 16 KVEC( 650) = 6 -8 -12 9.0663 16 KVEC( 651) = 0 -10 -12 9.0663 8 KVEC( 652) = 1 -9 -18 9.0716 16 KVEC( 653) = 1 -2 -33 9.0740 16 KVEC( 654) = 0 -6 -28 9.0849 8 KVEC( 655) = 7 -8 -5 9.1063 16 KVEC( 656) = 3 -9 -16 9.1170 16 KVEC( 657) = 2 -7 -25 9.1237 16 KVEC( 658) = 4 -10 0 9.1253 8 KVEC( 659) = 3 -7 -24 9.1262 16 KVEC( 660) = 5 -9 -10 9.1282 16 KVEC( 661) = 4 -10 -2 9.1411 16 KVEC( 662) = 0 0 -34 9.1430 2 KVEC( 663) = 1 -5 -30 9.1513 16 KVEC( 664) = 2 -8 -22 9.1550 16 KVEC( 665) = 6 -9 -1 9.1685 16 KVEC( 666) = 3 -10 -9 9.1708 16 KVEC( 667) = 0 -9 -19 9.1788 8 KVEC( 668) = 3 -8 -21 9.1811 16 KVEC( 669) = 4 -10 -4 9.1885 16 KVEC( 670) = 7 -7 -14 9.1936 8 KVEC( 671) = 6 -9 -3 9.2000 16 KVEC( 672) = 7 -8 -7 9.2011 16 KVEC( 673) = 1 -10 -13 9.2046 16 KVEC( 674) = 5 -5 -26 9.2074 8 KVEC( 675) = 1 -7 -26 9.2074 16 KVEC( 676) = 5 -8 -17 9.2080 16 KVEC( 677) = 4 -7 -23 9.2149 16 KVEC( 678) = 1 -8 -23 9.2149 16 KVEC( 679) = 3 -6 -27 9.2206 16 KVEC( 680) = 1 -1 -34 9.2211 8 KVEC( 681) = 2 -10 -12 9.2233 16 KVEC( 682) = 0 -3 -33 9.2309 8 KVEC( 683) = 2 -6 -28 9.2416 16 KVEC( 684) = 0 -4 -32 9.2485 8 KVEC( 685) = 6 -9 -5 9.2627 16 KVEC( 686) = 4 -10 -6 9.2669 16 KVEC( 687) = 4 -9 -15 9.2684 16 KVEC( 688) = 6 -8 -14 9.2714 16 KVEC( 689) = 0 -10 -14 9.2714 8 KVEC( 690) = 4 -6 -26 9.2850 16 KVEC( 691) = 4 -8 -20 9.2927 16 KVEC( 692) = 0 -2 -34 9.2987 8 KVEC( 693) = 5 -9 -12 9.3008 16 KVEC( 694) = 6 -6 -22 9.3105 8 KVEC( 695) = 0 -11 -1 9.3238 8 KVEC( 696) = 3 -3 -32 9.3258 8 KVEC( 697) = 7 -8 -9 9.3260 16 KVEC( 698) = 3 -10 -11 9.3272 16 KVEC( 699) = 6 -7 -19 9.3340 16 KVEC( 700) = 2 -9 -19 9.3340 16 KVEC( 701) = 1 -6 -29 9.3475 16 KVEC( 702) = 3 -4 -31 9.3509 16 KVEC( 703) = 0 -5 -31 9.3509 8 KVEC( 704) = 0 -11 -3 9.3548 8 KVEC( 705) = 6 -9 -7 9.3559 16 KVEC( 706) = 1 -11 0 9.3583 8 KVEC( 707) = 0 -8 -24 9.3592 8 KVEC( 708) = 1 -9 -20 9.3696 16 KVEC( 709) = 1 -11 -2 9.3738 16 KVEC( 710) = 0 -7 -27 9.3750 8 KVEC( 711) = 4 -10 -8 9.3755 16 KVEC( 712) = 3 -9 -18 9.3828 16 KVEC( 713) = 4 -4 -30 9.3837 8 KVEC( 714) = 2 -3 -33 9.3851 16 KVEC( 715) = 5 -7 -22 9.3873 16 KVEC( 716) = 2 -4 -32 9.4024 16 KVEC( 717) = 0 -11 -5 9.4164 8 KVEC( 718) = 1 -11 -4 9.4199 16 KVEC( 719) = 1 -10 -15 9.4220 16 KVEC( 720) = 2 -10 -14 9.4250 16 KVEC( 721) = 7 -7 -16 9.4267 8 KVEC( 722) = 5 -6 -25 9.4332 16 KVEC( 723) = 0 -1 -35 9.4499 8 KVEC( 724) = 2 -2 -34 9.4518 8 KVEC( 725) = 3 -5 -30 9.4598 16 KVEC( 726) = 5 -10 -1 9.4765 16 KVEC( 727) = 2 -11 -1 9.4765 16 KVEC( 728) = 6 -9 -9 9.4787 16 KVEC( 729) = 7 -8 -11 9.4799 16 KVEC( 730) = 5 -8 -19 9.4865 16 KVEC( 731) = 0 -9 -21 9.4887 8 KVEC( 732) = 1 -11 -6 9.4964 16 KVEC( 733) = 4 -5 -29 9.4999 16 KVEC( 734) = 5 -9 -14 9.5008 16 KVEC( 735) = 6 -8 -16 9.5025 16 KVEC( 736) = 0 -10 -16 9.5025 8 KVEC( 737) = 2 -5 -31 9.5032 16 KVEC( 738) = 5 -10 -3 9.5070 16 KVEC( 739) = 2 -11 -3 9.5070 16 KVEC( 740) = 0 -11 -7 9.5081 8 KVEC( 741) = 2 -8 -24 9.5114 16 KVEC( 742) = 3 -10 -13 9.5114 16 KVEC( 743) = 4 -10 -10 9.5133 16 KVEC( 744) = 3 -7 -26 9.5142 16 KVEC( 745) = 4 -9 -17 9.5147 16 KVEC( 746) = 3 -8 -23 9.5214 16 KVEC( 747) = 2 -7 -27 9.5269 16 KVEC( 748) = 1 -3 -34 9.5274 16 KVEC( 749) = 0 -6 -30 9.5354 8 KVEC( 750) = 1 -4 -33 9.5369 16 KVEC( 751) = 5 -10 -5 9.5676 16 KVEC( 752) = 2 -11 -5 9.5676 16 KVEC( 753) = 4 -7 -25 9.5842 16 KVEC( 754) = 1 -8 -25 9.5842 16 KVEC( 755) = 8 -8 0 9.5857 4 KVEC( 756) = 1 -2 -35 9.6007 16 KVEC( 757) = 8 -8 -2 9.6008 8 KVEC( 758) = 1 -11 -8 9.6024 16 KVEC( 759) = 4 -8 -22 9.6139 16 KVEC( 760) = 5 -5 -28 9.6222 8 KVEC( 761) = 1 -7 -28 9.6222 16 KVEC( 762) = 1 -5 -32 9.6287 16 KVEC( 763) = 0 -11 -9 9.6290 8 KVEC( 764) = 6 -9 -11 9.6301 16 KVEC( 765) = 6 -7 -21 9.6389 16 KVEC( 766) = 2 -9 -21 9.6389 16 KVEC( 767) = 8 -8 -4 9.6459 8 KVEC( 768) = 3 -6 -29 9.6498 16 KVEC( 769) = 2 -10 -16 9.6524 16 KVEC( 770) = 5 -10 -7 9.6579 16 KVEC( 771) = 2 -11 -7 9.6579 16 KVEC( 772) = 7 -9 0 9.6603 8 KVEC( 773) = 3 -11 0 9.6603 8 KVEC( 774) = 6 -6 -24 9.6612 8 KVEC( 775) = 7 -8 -13 9.6612 16 KVEC( 776) = 1 -10 -17 9.6645 16 KVEC( 777) = 3 -9 -20 9.6712 16 KVEC( 778) = 7 -9 -2 9.6753 16 KVEC( 779) = 3 -11 -2 9.6753 16 KVEC( 780) = 4 -10 -12 9.6791 16 KVEC( 781) = 0 0 -36 9.6808 2 KVEC( 782) = 7 -7 -18 9.6840 8 KVEC( 783) = 2 -6 -30 9.6848 16 KVEC( 784) = 1 -9 -22 9.6883 16 KVEC( 785) = 4 -6 -28 9.6965 16 KVEC( 786) = 7 -9 -4 9.7200 16 KVEC( 787) = 3 -11 -4 9.7200 16 KVEC( 788) = 8 -8 -6 9.7205 8 KVEC( 789) = 3 -10 -15 9.7220 16 KVEC( 790) = 5 -9 -16 9.7265 16 KVEC( 791) = 5 -7 -24 9.7352 16 KVEC( 792) = 1 -11 -10 9.7370 16 KVEC( 793) = 0 -8 -26 9.7379 8 KVEC( 794) = 0 -3 -35 9.7490 8 KVEC( 795) = 0 -4 -34 9.7509 8 KVEC( 796) = 1 -1 -36 9.7546 8 KVEC( 797) = 6 -8 -18 9.7578 16 KVEC( 798) = 0 -10 -18 9.7578 8 KVEC( 799) = 5 -10 -9 9.7770 16 KVEC( 800) = 2 -11 -9 9.7770 16 KVEC( 801) = 0 -11 -11 9.7781 8 KVEC( 802) = 4 -9 -19 9.7845 16 KVEC( 803) = 5 -8 -21 9.7867 16 KVEC( 804) = 7 -9 -6 9.7941 16 KVEC( 805) = 3 -11 -6 9.7941 16 KVEC( 806) = 0 -7 -29 9.7975 8 KVEC( 807) = 1 -6 -31 9.8007 16 KVEC( 808) = 6 -9 -13 9.8087 16 KVEC( 809) = 0 -9 -23 9.8183 8 KVEC( 810) = 5 -6 -27 9.8237 16 KVEC( 811) = 8 -8 -8 9.8241 8 KVEC( 812) = 3 -3 -34 9.8242 8 KVEC( 813) = 0 -2 -36 9.8280 8 KVEC( 814) = 3 -4 -33 9.8334 16 KVEC( 815) = 0 -5 -33 9.8334 8 KVEC( 816) = 4 -4 -32 9.8499 8 KVEC( 817) = 7 -8 -15 9.8685 16 KVEC( 818) = 4 -10 -14 9.8714 16 KVEC( 819) = 3 -8 -25 9.8792 16 KVEC( 820) = 6 -10 0 9.8807 8 KVEC( 821) = 2 -8 -26 9.8842 16 KVEC( 822) = 2 -3 -35 9.8952 16 KVEC( 823) = 6 -10 -2 9.8953 16 KVEC( 824) = 7 -9 -8 9.8969 16 KVEC( 825) = 3 -11 -8 9.8969 16 KVEC( 826) = 2 -4 -34 9.8970 16 KVEC( 827) = 1 -11 -12 9.8991 16 KVEC( 828) = 2 -10 -18 9.9039 16 KVEC( 829) = 3 -7 -28 9.9161 16 KVEC( 830) = 4 -11 -1 9.9206 16 KVEC( 831) = 3 -5 -32 9.9225 16 KVEC( 832) = 5 -10 -11 9.9238 16 KVEC( 833) = 2 -11 -11 9.9238 16 KVEC( 834) = 1 -10 -19 9.9302 16 KVEC( 835) = 6 -10 -4 9.9391 16 KVEC( 836) = 2 -7 -29 9.9429 16 KVEC( 837) = 4 -5 -31 9.9461 16 KVEC( 838) = 4 -11 -3 9.9497 16 KVEC( 839) = 4 -8 -24 9.9539 16 KVEC( 840) = 0 -11 -13 9.9540 8 KVEC( 841) = 8 -8 -10 9.9557 8 KVEC( 842) = 3 -10 -17 9.9571 16 KVEC( 843) = 6 -7 -23 9.9635 16 KVEC( 844) = 2 -9 -23 9.9635 16 KVEC( 845) = 7 -7 -20 9.9637 8 KVEC( 846) = 4 -7 -27 9.9688 16 KVEC( 847) = 1 -8 -27 9.9688 16 KVEC( 848) = 2 -2 -36 9.9730 8 KVEC( 849) = 5 -9 -18 9.9761 16 KVEC( 850) = 2 -5 -33 9.9783 16 KVEC( 851) = 3 -9 -22 9.9803 16 KVEC( 852) = 0 -1 -37 9.9857 8 KVEC( 853) = 0 -6 -32 9.9946 8 KVEC( 854) = 4 -11 -5 10.0077 16 KVEC( 855) = 6 -10 -6 10.0116 16 KVEC( 856) = 6 -9 -15 10.0130 16 KVEC( 857) = 1 -9 -24 10.0258 16 KVEC( 858) = 7 -9 -10 10.0276 16 KVEC( 859) = 3 -11 -10 10.0276 16 KVEC( 860) = 6 -6 -26 10.0284 8 KVEC( 861) = 6 -8 -20 10.0355 16 KVEC( 862) = 0 -10 -20 10.0355 8 KVEC( 863) = 1 -4 -35 10.0393 16 KVEC( 864) = 1 -3 -36 10.0447 16 KVEC( 865) = 5 -5 -30 10.0486 8 KVEC( 866) = 1 -7 -30 10.0486 16 KVEC( 867) = 4 -9 -21 10.0758 16 KVEC( 868) = 1 -11 -14 10.0872 16 KVEC( 869) = 4 -10 -16 10.0888 16 KVEC( 870) = 3 -6 -31 10.0894 16 KVEC( 871) = 4 -11 -7 10.0940 16 KVEC( 872) = 5 -10 -13 10.0972 16 KVEC( 873) = 2 -11 -13 10.0972 16 KVEC( 874) = 5 -7 -26 10.0997 16 KVEC( 875) = 7 -8 -17 10.1003 16 KVEC( 876) = 5 -8 -23 10.1066 16 KVEC( 877) = 6 -10 -8 10.1122 16 KVEC( 878) = 1 -5 -34 10.1123 16 KVEC( 879) = 8 -8 -12 10.1143 8 KVEC( 880) = 4 -6 -30 10.1198 16 KVEC( 881) = 1 -2 -37 10.1285 16 KVEC( 882) = 0 -8 -28 10.1309 8 KVEC( 883) = 2 -6 -32 10.1372 16 KVEC( 884) = 0 -11 -15 10.1553 8 KVEC( 885) = 0 -9 -25 10.1657 8 KVEC( 886) = 0 -12 0 10.1672 4 KVEC( 887) = 2 -10 -20 10.1775 16 KVEC( 888) = 0 -12 -2 10.1814 8 KVEC( 889) = 7 -9 -12 10.1850 16 KVEC( 890) = 3 -11 -12 10.1850 16 KVEC( 891) = 8 -9 -1 10.2060 16 KVEC( 892) = 1 -12 -1 10.2060 16 KVEC( 893) = 4 -11 -9 10.2080 16 KVEC( 894) = 3 -10 -19 10.2152 16 KVEC( 895) = 1 -10 -21 10.2173 16 KVEC( 896) = 0 0 -38 10.2186 2 KVEC( 897) = 0 -12 -4 10.2239 8 KVEC( 898) = 5 -6 -29 10.2276 16 KVEC( 899) = 0 -7 -31 10.2307 8 KVEC( 900) = 8 -9 -3 10.2343 16 KVEC( 901) = 1 -12 -3 10.2343 16 KVEC( 902) = 5 -11 0 10.2375 8 KVEC( 903) = 6 -10 -10 10.2401 16 KVEC( 904) = 6 -9 -17 10.2415 16 KVEC( 905) = 5 -9 -20 10.2478 16 KVEC( 906) = 5 -11 -2 10.2516 16 KVEC( 907) = 3 -8 -27 10.2528 16 KVEC( 908) = 0 -4 -36 10.2569 8 KVEC( 909) = 1 -6 -33 10.2620 16 KVEC( 910) = 7 -7 -22 10.2640 8 KVEC( 911) = 0 -3 -37 10.2692 8 KVEC( 912) = 2 -8 -28 10.2717 16 KVEC( 913) = 1 -1 -38 10.2886 8 KVEC( 914) = 8 -9 -5 10.2906 16 KVEC( 915) = 1 -12 -5 10.2906 16 KVEC( 916) = 5 -11 -4 10.2939 16 KVEC( 917) = 0 -12 -6 10.2944 8 KVEC( 918) = 5 -10 -15 10.2957 16 KVEC( 919) = 2 -11 -15 10.2957 16 KVEC( 920) = 8 -8 -14 10.2985 8 KVEC( 921) = 1 -11 -16 10.3000 16 KVEC( 922) = 6 -7 -25 10.3060 16 KVEC( 923) = 2 -9 -25 10.3060 16 KVEC( 924) = 2 -12 0 10.3074 8 KVEC( 925) = 3 -9 -24 10.3082 16 KVEC( 926) = 4 -8 -26 10.3108 16 KVEC( 927) = 3 -4 -35 10.3213 16 KVEC( 928) = 0 -5 -35 10.3213 8 KVEC( 929) = 2 -12 -2 10.3214 16 KVEC( 930) = 4 -4 -34 10.3230 8 KVEC( 931) = 3 -3 -36 10.3266 8 KVEC( 932) = 4 -10 -18 10.3296 16 KVEC( 933) = 3 -7 -30 10.3304 16 KVEC( 934) = 6 -8 -22 10.3337 16 KVEC( 935) = 0 -10 -22 10.3337 8 KVEC( 936) = 7 -10 -1 10.3457 16 KVEC( 937) = 4 -11 -11 10.3487 16 KVEC( 938) = 7 -8 -19 10.3548 16 KVEC( 939) = 0 -2 -38 10.3581 8 KVEC( 940) = 2 -12 -4 10.3634 16 KVEC( 941) = 5 -11 -6 10.3639 16 KVEC( 942) = 4 -7 -29 10.3671 16 KVEC( 943) = 1 -8 -29 10.3671 16 KVEC( 944) = 7 -9 -14 10.3680 16 KVEC( 945) = 3 -11 -14 10.3680 16 KVEC( 946) = 2 -7 -31 10.3701 16 KVEC( 947) = 7 -10 -3 10.3736 16 KVEC( 948) = 8 -9 -7 10.3746 16 KVEC( 949) = 1 -12 -7 10.3746 16 KVEC( 950) = 1 -9 -26 10.3802 16 KVEC( 951) = 0 -11 -17 10.3807 8 KVEC( 952) = 4 -9 -23 10.3868 16 KVEC( 953) = 0 -12 -8 10.3923 8 KVEC( 954) = 3 -5 -34 10.3923 16 KVEC( 955) = 6 -10 -12 10.3943 16 KVEC( 956) = 2 -4 -36 10.3959 16 KVEC( 957) = 4 -5 -33 10.4010 16 KVEC( 958) = 2 -3 -37 10.4081 16 KVEC( 959) = 6 -6 -28 10.4105 8 KVEC( 960) = 7 -10 -5 10.4292 16 KVEC( 961) = 2 -12 -6 10.4329 16 KVEC( 962) = 5 -8 -25 10.4444 16 KVEC( 963) = 2 -5 -35 10.4595 16 KVEC( 964) = 5 -11 -8 10.4611 16 KVEC( 965) = 0 -6 -34 10.4612 8 KVEC( 966) = 2 -10 -22 10.4717 16 KVEC( 967) = 5 -7 -28 10.4792 16 KVEC( 968) = 3 -12 -1 10.4835 16 KVEC( 969) = 5 -5 -32 10.4853 8 KVEC( 970) = 1 -7 -32 10.4853 16 KVEC( 971) = 8 -9 -9 10.4855 16 KVEC( 972) = 1 -12 -9 10.4855 16 KVEC( 973) = 6 -9 -19 10.4926 16 KVEC( 974) = 3 -10 -21 10.4946 16 KVEC( 975) = 2 -2 -38 10.4958 8 KVEC( 976) = 8 -8 -16 10.5070 8 KVEC( 977) = 3 -12 -3 10.5111 16 KVEC( 978) = 7 -10 -7 10.5121 16 KVEC( 979) = 4 -11 -13 10.5151 16 KVEC( 980) = 0 -12 -10 10.5168 8 KVEC( 981) = 5 -10 -17 10.5181 16 KVEC( 982) = 2 -11 -17 10.5181 16 KVEC( 983) = 0 -1 -39 10.5217 8 KVEC( 984) = 1 -10 -23 10.5241 16 KVEC( 985) = 0 -9 -27 10.5291 8 KVEC( 986) = 2 -12 -8 10.5295 16 KVEC( 987) = 1 -11 -18 10.5360 16 KVEC( 988) = 0 -8 -30 10.5368 8 KVEC( 989) = 3 -6 -33 10.5381 16 KVEC( 990) = 5 -9 -22 10.5400 16 KVEC( 991) = 1 -4 -37 10.5451 16 KVEC( 992) = 4 -6 -32 10.5535 16 KVEC( 993) = 1 -3 -38 10.5640 16 KVEC( 994) = 3 -12 -5 10.5660 16 KVEC( 995) = 6 -10 -14 10.5736 16 KVEC( 996) = 7 -9 -16 10.5751 16 KVEC( 997) = 3 -11 -16 10.5751 16 KVEC( 998) = 7 -7 -24 10.5831 8 KVEC( 999) = 5 -11 -10 10.5848 16 KVEC( 1000) = 4 -10 -20 10.5923 16 KVEC( 1001) = 2 -6 -34 10.5975 16 KVEC( 1002) = 1 -5 -36 10.6010 16 KVEC( 1003) = 6 -11 -1 10.6196 16 KVEC( 1004) = 7 -10 -9 10.6216 16 KVEC( 1005) = 8 -9 -11 10.6226 16 KVEC( 1006) = 1 -12 -11 10.6226 16 KVEC( 1007) = 0 -11 -19 10.6285 8 KVEC( 1008) = 7 -8 -21 10.6305 16 KVEC( 1009) = 3 -8 -29 10.6404 16 KVEC( 1010) = 5 -6 -31 10.6434 16 KVEC( 1011) = 6 -11 -3 10.6468 16 KVEC( 1012) = 3 -12 -7 10.6478 16 KVEC( 1013) = 6 -8 -24 10.6507 16 KVEC( 1014) = 0 -10 -24 10.6507 8 KVEC( 1015) = 2 -12 -10 10.6524 16 KVEC( 1016) = 3 -9 -26 10.6532 16 KVEC( 1017) = 1 -2 -39 10.6573 16 KVEC( 1018) = 6 -7 -27 10.6646 16 KVEC( 1019) = 2 -9 -27 10.6646 16 KVEC( 1020) = 0 -12 -12 10.6670 8 KVEC( 1021) = 2 -8 -30 10.6722 16 KVEC( 1022) = 0 -7 -33 10.6735 8 KVEC( 1023) = 4 -8 -28 10.6828 16 KVEC( 1024) = 6 -11 -5 10.7010 16 KVEC( 1025) = 4 -11 -15 10.7059 16 KVEC( 1026) = 4 -9 -25 10.7158 16 KVEC( 1027) = 4 -12 0 10.7171 8 KVEC( 1028) = 1 -6 -35 10.7305 16 KVEC( 1029) = 4 -12 -2 10.7306 16 KVEC( 1030) = 5 -11 -12 10.7341 16 KVEC( 1031) = 8 -8 -18 10.7385 8 KVEC( 1032) = 1 -9 -28 10.7498 16 KVEC( 1033) = 3 -7 -32 10.7557 16 KVEC( 1034) = 3 -12 -9 10.7559 16 KVEC( 1035) = 0 0 -40 10.7564 2 KVEC( 1036) = 7 -10 -11 10.7569 16 KVEC( 1037) = 5 -10 -19 10.7628 16 KVEC( 1038) = 2 -11 -19 10.7628 16 KVEC( 1039) = 6 -9 -21 10.7647 16 KVEC( 1040) = 0 -4 -38 10.7659 8 KVEC( 1041) = 4 -12 -4 10.7710 16 KVEC( 1042) = 6 -10 -16 10.7769 16 KVEC( 1043) = 4 -7 -31 10.7774 16 KVEC( 1044) = 1 -8 -31 10.7774 16 KVEC( 1045) = 6 -11 -7 10.7818 16 KVEC( 1046) = 9 -9 0 10.7839 4 KVEC( 1047) = 2 -10 -24 10.7847 16 KVEC( 1048) = 8 -9 -13 10.7847 16 KVEC( 1049) = 1 -12 -13 10.7847 16 KVEC( 1050) = 0 -3 -39 10.7911 8 KVEC( 1051) = 3 -10 -23 10.7935 16 KVEC( 1052) = 1 -11 -20 10.7937 16 KVEC( 1053) = 9 -9 -2 10.7973 8 KVEC( 1054) = 5 -8 -27 10.7984 16 KVEC( 1055) = 2 -12 -12 10.8007 16 KVEC( 1056) = 4 -4 -36 10.8023 8 KVEC( 1057) = 7 -9 -18 10.8051 16 KVEC( 1058) = 3 -11 -18 10.8051 16 KVEC( 1059) = 6 -6 -30 10.8059 8 KVEC( 1060) = 2 -7 -33 10.8072 16 KVEC( 1061) = 3 -4 -37 10.8140 16 KVEC( 1062) = 0 -5 -37 10.8140 8 KVEC( 1063) = 1 -1 -40 10.8230 8 KVEC( 1064) = 3 -3 -38 10.8324 8 KVEC( 1065) = 9 -9 -4 10.8374 8 KVEC( 1066) = 4 -12 -6 10.8379 16 KVEC( 1067) = 0 -12 -14 10.8418 8 KVEC( 1068) = 1 -10 -25 10.8489 16 KVEC( 1069) = 8 -10 0 10.8503 8 KVEC( 1070) = 5 -9 -24 10.8510 16 KVEC( 1071) = 4 -5 -35 10.8635 16 KVEC( 1072) = 8 -10 -2 10.8636 16 KVEC( 1073) = 3 -5 -36 10.8685 16 KVEC( 1074) = 5 -7 -30 10.8721 16 KVEC( 1075) = 4 -10 -22 10.8752 16 KVEC( 1076) = 6 -11 -9 10.8886 16 KVEC( 1077) = 0 -2 -40 10.8891 8 KVEC( 1078) = 3 -12 -11 10.8895 16 KVEC( 1079) = 0 -11 -21 10.8973 8 KVEC( 1080) = 2 -4 -38 10.8985 16 KVEC( 1081) = 8 -10 -4 10.9035 16 KVEC( 1082) = 9 -9 -6 10.9039 8 KVEC( 1083) = 0 -9 -29 10.9069 8 KVEC( 1084) = 5 -11 -14 10.9078 16 KVEC( 1085) = 7 -10 -13 10.9170 16 KVEC( 1086) = 7 -7 -26 10.9194 8 KVEC( 1087) = 4 -11 -17 10.9199 16 KVEC( 1088) = 2 -3 -39 10.9234 16 KVEC( 1089) = 7 -8 -23 10.9257 16 KVEC( 1090) = 4 -12 -8 10.9309 16 KVEC( 1091) = 5 -5 -34 10.9310 8 KVEC( 1092) = 1 -7 -34 10.9310 16 KVEC( 1093) = 0 -6 -36 10.9344 8 KVEC( 1094) = 2 -5 -37 10.9460 16 KVEC( 1095) = 0 -8 -32 10.9540 8 KVEC( 1096) = 8 -10 -6 10.9696 16 KVEC( 1097) = 8 -9 -15 10.9708 16 KVEC( 1098) = 1 -12 -15 10.9708 16 KVEC( 1099) = 2 -12 -14 10.9734 16 KVEC( 1100) = 6 -8 -26 10.9849 16 KVEC( 1101) = 0 -10 -26 10.9849 8 KVEC( 1102) = 8 -8 -20 10.9914 8 KVEC( 1103) = 3 -6 -35 10.9949 16 KVEC( 1104) = 9 -9 -8 10.9964 8 KVEC( 1105) = 4 -6 -34 10.9965 16 KVEC( 1106) = 6 -10 -18 11.0026 16 KVEC( 1107) = 3 -9 -28 11.0136 16 KVEC( 1108) = 5 -12 -1 11.0177 16 KVEC( 1109) = 0 -13 -1 11.0177 8 KVEC( 1110) = 2 -2 -40 11.0201 8 KVEC( 1111) = 6 -11 -11 11.0206 16 KVEC( 1112) = 5 -10 -21 11.0282 16 KVEC( 1113) = 2 -11 -21 11.0282 16 KVEC( 1114) = 6 -7 -29 11.0378 16 KVEC( 1115) = 2 -9 -29 11.0378 16 KVEC( 1116) = 0 -12 -16 11.0401 8 KVEC( 1117) = 3 -8 -31 11.0407 16 KVEC( 1118) = 5 -12 -3 11.0439 16 KVEC( 1119) = 0 -13 -3 11.0439 8 KVEC( 1120) = 7 -11 0 11.0470 8 KVEC( 1121) = 1 -13 0 11.0470 8 KVEC( 1122) = 3 -12 -13 11.0478 16 KVEC( 1123) = 4 -12 -10 11.0494 16 KVEC( 1124) = 1 -4 -39 11.0540 16 KVEC( 1125) = 6 -9 -23 11.0563 16 KVEC( 1126) = 7 -9 -20 11.0565 16 KVEC( 1127) = 3 -11 -20 11.0565 16 KVEC( 1128) = 0 -1 -41 11.0578 8 KVEC( 1129) = 7 -11 -2 11.0601 16 KVEC( 1130) = 1 -13 -2 11.0601 16 KVEC( 1131) = 4 -9 -27 11.0611 16 KVEC( 1132) = 8 -10 -8 11.0615 16 KVEC( 1133) = 2 -6 -36 11.0649 16 KVEC( 1134) = 4 -8 -30 11.0684 16 KVEC( 1135) = 5 -6 -33 11.0697 16 KVEC( 1136) = 1 -11 -22 11.0715 16 KVEC( 1137) = 2 -8 -32 11.0843 16 KVEC( 1138) = 1 -3 -40 11.0851 16 KVEC( 1139) = 1 -5 -38 11.0943 16 KVEC( 1140) = 5 -12 -5 11.0962 16 KVEC( 1141) = 0 -13 -5 11.0962 8 KVEC( 1142) = 7 -11 -4 11.0992 16 KVEC( 1143) = 1 -13 -4 11.0992 16 KVEC( 1144) = 7 -10 -15 11.1009 16 KVEC( 1145) = 5 -11 -16 11.1049 16 KVEC( 1146) = 3 -10 -25 11.1104 16 KVEC( 1147) = 9 -9 -10 11.1141 8 KVEC( 1148) = 2 -10 -26 11.1149 16 KVEC( 1149) = 0 -7 -35 11.1247 8 KVEC( 1150) = 1 -9 -30 11.1331 16 KVEC( 1151) = 2 -13 -1 11.1473 16 KVEC( 1152) = 4 -11 -19 11.1558 16 KVEC( 1153) = 7 -11 -6 11.1642 16 KVEC( 1154) = 1 -13 -6 11.1642 16 KVEC( 1155) = 5 -8 -29 11.1671 16 KVEC( 1156) = 2 -12 -16 11.1694 16 KVEC( 1157) = 2 -13 -3 11.1732 16 KVEC( 1158) = 5 -12 -7 11.1741 16 KVEC( 1159) = 0 -13 -7 11.1741 8 KVEC( 1160) = 4 -10 -24 11.1769 16 KVEC( 1161) = 6 -11 -13 11.1770 16 KVEC( 1162) = 8 -10 -10 11.1785 16 KVEC( 1163) = 5 -9 -26 11.1793 16 KVEC( 1164) = 8 -9 -17 11.1798 16 KVEC( 1165) = 1 -12 -17 11.1798 16 KVEC( 1166) = 0 -11 -23 11.1854 8 KVEC( 1167) = 1 -2 -41 11.1869 16 KVEC( 1168) = 1 -10 -27 11.1902 16 KVEC( 1169) = 3 -7 -34 11.1906 16 KVEC( 1170) = 4 -12 -12 11.1924 16 KVEC( 1171) = 4 -7 -33 11.1986 16 KVEC( 1172) = 1 -8 -33 11.1986 16 KVEC( 1173) = 1 -6 -37 11.2052 16 KVEC( 1174) = 6 -6 -32 11.2131 8 KVEC( 1175) = 2 -13 -5 11.2248 16 KVEC( 1176) = 3 -12 -15 11.2295 16 KVEC( 1177) = 7 -8 -25 11.2389 16 KVEC( 1178) = 6 -10 -20 11.2496 16 KVEC( 1179) = 2 -7 -35 11.2530 16 KVEC( 1180) = 7 -11 -8 11.2545 16 KVEC( 1181) = 1 -13 -8 11.2545 16 KVEC( 1182) = 9 -9 -12 11.2564 8 KVEC( 1183) = 0 -12 -18 11.2606 8 KVEC( 1184) = 8 -8 -22 11.2643 8 KVEC( 1185) = 7 -7 -28 11.2713 8 KVEC( 1186) = 5 -7 -32 11.2770 16 KVEC( 1187) = 5 -12 -9 11.2772 16 KVEC( 1188) = 0 -13 -9 11.2772 8 KVEC( 1189) = 0 -4 -40 11.2777 8 KVEC( 1190) = -4 -4 -38 11.2868 8 KVEC( 1191) = 0 0 -42 11.2942 2 KVEC( 1192) = 0 -9 -31 11.2977 8 KVEC( 1193) = 2 -13 -7 11.3019 16 KVEC( 1194) = 3 -13 0 11.3039 8 KVEC( 1195) = 7 -10 -17 11.3075 16 KVEC( 1196) = 0 -5 -39 11.3108 8 KVEC( 1197) = -3 -4 -39 11.3108 16 KVEC( 1198) = 5 -10 -23 11.3131 16 KVEC( 1199) = 2 -11 -23 11.3131 16 KVEC( 1200) = 0 -3 -41 11.3145 8 KVEC( 1201) = 3 -13 -2 11.3167 16 KVEC( 1202) = 8 -10 -12 11.3200 16 KVEC( 1203) = 5 -11 -18 11.3241 16 KVEC( 1204) = 7 -9 -22 11.3279 16 KVEC( 1205) = 3 -11 -22 11.3279 16 KVEC( 1206) = -4 -5 -37 11.3326 16 KVEC( 1207) = 6 -8 -28 11.3349 16 KVEC( 1208) = 0 -10 -28 11.3349 8 KVEC( 1209) = -3 -3 -40 11.3412 8 KVEC( 1210) = -3 -5 -38 11.3502 16 KVEC( 1211) = 3 -13 -4 11.3550 16 KVEC( 1212) = 6 -11 -15 11.3567 16 KVEC( 1213) = 1 -1 -42 11.3576 8 KVEC( 1214) = 4 -12 -14 11.3591 16 KVEC( 1215) = 6 -9 -25 11.3659 16 KVEC( 1216) = 6 -12 0 11.3672 8 KVEC( 1217) = 1 -11 -24 11.3680 16 KVEC( 1218) = 7 -11 -10 11.3696 16 KVEC( 1219) = 1 -13 -10 11.3696 16 KVEC( 1220) = 6 -12 -2 11.3800 16 KVEC( 1221) = 0 -8 -34 11.3814 8 KVEC( 1222) = 1 -7 -36 11.3847 16 KVEC( 1223) = -5 -5 -36 11.3847 8 KVEC( 1224) = 2 -12 -18 11.3874 16 KVEC( 1225) = 3 -9 -30 11.3881 16 KVEC( 1226) = 9 -10 -1 11.4019 16 KVEC( 1227) = 2 -13 -9 11.4038 16 KVEC( 1228) = -2 -4 -40 11.4043 16 KVEC( 1229) = 5 -12 -11 11.4047 16 KVEC( 1230) = 0 -13 -11 11.4047 8 KVEC( 1231) = 8 -9 -19 11.4103 16 KVEC( 1232) = 1 -12 -19 11.4103 16 KVEC( 1233) = 4 -11 -21 11.4121 16 KVEC( 1234) = 0 -6 -38 11.4133 8 KVEC( 1235) = 6 -12 -4 11.4180 16 KVEC( 1236) = 3 -13 -6 11.4185 16 KVEC( 1237) = 0 -2 -42 11.4207 8 KVEC( 1238) = 4 -9 -29 11.4213 16 KVEC( 1239) = 9 -9 -14 11.4222 8 KVEC( 1240) = 6 -7 -31 11.4241 16 KVEC( 1241) = 2 -9 -31 11.4241 16 KVEC( 1242) = 9 -10 -3 11.4273 16 KVEC( 1243) = 3 -12 -17 11.4337 16 KVEC( 1244) = -2 -5 -39 11.4370 16 KVEC( 1245) = -2 -3 -41 11.4407 16 KVEC( 1246) = 3 -10 -27 11.4439 16 KVEC( 1247) = -4 -6 -36 11.4475 16 KVEC( 1248) = 3 -8 -33 11.4522 16 KVEC( 1249) = -3 -6 -37 11.4586 16 KVEC( 1250) = 2 -10 -28 11.4608 16 KVEC( 1251) = 4 -8 -32 11.4663 16 KVEC( 1252) = 9 -10 -5 11.4778 16 KVEC( 1253) = 6 -12 -6 11.4812 16 KVEC( 1254) = 8 -10 -14 11.4848 16 KVEC( 1255) = 0 -11 -25 11.4916 8 KVEC( 1256) = 4 -10 -26 11.4959 16 KVEC( 1257) = 0 -12 -20 11.5020 8 KVEC( 1258) = -5 -6 -35 11.5053 16 KVEC( 1259) = 3 -13 -8 11.5068 16 KVEC( 1260) = 2 -8 -34 11.5069 16 KVEC( 1261) = 7 -11 -12 11.5086 16 KVEC( 1262) = 1 -13 -12 11.5086 16 KVEC( 1263) = 6 -10 -22 11.5164 16 KVEC( 1264) = 5 -9 -28 11.5233 16 KVEC( 1265) = 8 -11 -1 11.5272 16 KVEC( 1266) = 4 -13 -1 11.5272 16 KVEC( 1267) = 1 -9 -32 11.5288 16 KVEC( 1268) = 2 -13 -11 11.5299 16 KVEC( 1269) = 7 -10 -19 11.5354 16 KVEC( 1270) = -2 -6 -38 11.5384 16 KVEC( 1271) = -2 -2 -42 11.5457 8 KVEC( 1272) = 1 -10 -29 11.5464 16 KVEC( 1273) = 4 -12 -16 11.5486 16 KVEC( 1274) = 5 -8 -31 11.5491 16 KVEC( 1275) = 8 -11 -3 11.5522 16 KVEC( 1276) = 4 -13 -3 11.5522 16 KVEC( 1277) = 9 -10 -7 11.5531 16 KVEC( 1278) = 8 -8 -24 11.5559 8 KVEC( 1279) = 5 -12 -13 11.5559 16 KVEC( 1280) = 0 -13 -13 11.5559 8 KVEC( 1281) = 6 -11 -17 11.5586 16 KVEC( 1282) = 5 -11 -20 11.5643 16 KVEC( 1283) = -1 -4 -41 11.5655 16 KVEC( 1284) = 7 -8 -27 11.5687 16 KVEC( 1285) = 6 -12 -8 11.5690 16 KVEC( 1286) = 0 -7 -37 11.5832 8 KVEC( 1287) = -1 -5 -40 11.5916 16 KVEC( 1288) = 0 -1 -43 11.5942 8 KVEC( 1289) = 8 -11 -5 11.6022 16 KVEC( 1290) = 4 -13 -5 11.6022 16 KVEC( 1291) = -1 -3 -42 11.6077 16 KVEC( 1292) = 9 -9 -16 11.6105 8 KVEC( 1293) = 5 -10 -25 11.6158 16 KVEC( 1294) = 2 -11 -25 11.6158 16 KVEC( 1295) = 7 -9 -24 11.6178 16 KVEC( 1296) = 3 -11 -24 11.6178 16 KVEC( 1297) = 3 -13 -10 11.6194 16 KVEC( 1298) = 2 -12 -20 11.6262 16 KVEC( 1299) = 1 -8 -35 11.6294 16 KVEC( 1300) = -4 -7 -35 11.6294 16 KVEC( 1301) = -6 -6 -34 11.6310 8 KVEC( 1302) = -3 -7 -36 11.6341 16 KVEC( 1303) = 7 -7 -30 11.6375 8 KVEC( 1304) = 9 -10 -9 11.6529 16 KVEC( 1305) = 3 -12 -19 11.6592 16 KVEC( 1306) = 8 -9 -21 11.6610 16 KVEC( 1307) = 1 -12 -21 11.6610 16 KVEC( 1308) = 7 -11 -14 11.6709 16 KVEC( 1309) = 1 -13 -14 11.6709 16 KVEC( 1310) = 8 -10 -16 11.6722 16 KVEC( 1311) = 8 -11 -7 11.6768 16 KVEC( 1312) = 4 -13 -7 11.6768 16 KVEC( 1313) = 2 -13 -13 11.6795 16 KVEC( 1314) = 6 -12 -10 11.6810 16 KVEC( 1315) = 1 -11 -26 11.6817 16 KVEC( 1316) = -1 -6 -39 11.6854 16 KVEC( 1317) = 4 -11 -23 11.6876 16 KVEC( 1318) = 6 -9 -27 11.6921 16 KVEC( 1319) = -5 -7 -34 11.6925 16 KVEC( 1320) = 6 -8 -30 11.6990 16 KVEC( 1321) = 0 -10 -30 11.6990 8 KVEC( 1322) = 0 -9 -33 11.7002 8 KVEC( 1323) = -2 -7 -37 11.7065 16 KVEC( 1324) = -1 -2 -43 11.7173 16 KVEC( 1325) = 5 -12 -15 11.7298 16 KVEC( 1326) = 0 -13 -15 11.7298 8 KVEC( 1327) = 3 -13 -12 11.7555 16 KVEC( 1328) = 4 -12 -18 11.7595 16 KVEC( 1329) = 0 -12 -22 11.7631 8 KVEC( 1330) = 7 -12 -1 11.7736 16 KVEC( 1331) = 3 -9 -32 11.7752 16 KVEC( 1332) = 8 -11 -9 11.7754 16 KVEC( 1333) = 4 -13 -9 11.7754 16 KVEC( 1334) = -4 -4 -40 11.7759 8 KVEC( 1335) = 9 -10 -11 11.7763 16 KVEC( 1336) = 6 -11 -19 11.7817 16 KVEC( 1337) = 7 -10 -21 11.7835 16 KVEC( 1338) = 3 -10 -29 11.7924 16 KVEC( 1339) = 4 -9 -31 11.7951 16 KVEC( 1340) = 7 -12 -3 11.7982 16 KVEC( 1341) = 5 -13 0 11.8010 8 KVEC( 1342) = 6 -10 -24 11.8017 16 KVEC( 1343) = -4 -5 -39 11.8076 16 KVEC( 1344) = -3 -4 -41 11.8112 16 KVEC( 1345) = 5 -13 -2 11.8133 16 KVEC( 1346) = 0 -11 -27 11.8143 8 KVEC( 1347) = 6 -12 -12 11.8164 16 KVEC( 1348) = 0 -8 -36 11.8178 8 KVEC( 1349) = 9 -9 -18 11.8204 8 KVEC( 1350) = 2 -10 -30 11.8211 16 KVEC( 1351) = 2 -9 -33 11.8223 16 KVEC( 1352) = -6 -7 -33 11.8223 16 KVEC( 1353) = 5 -11 -22 11.8240 16 KVEC( 1354) = 4 -10 -28 11.8307 16 KVEC( 1355) = 0 0 -44 11.8321 2 KVEC( 1356) = -3 -5 -40 11.8367 16 KVEC( 1357) = -1 -7 -38 11.8454 16 KVEC( 1358) = -5 -5 -38 11.8454 8 KVEC( 1359) = 7 -12 -5 11.8471 16 KVEC( 1360) = 5 -13 -4 11.8499 16 KVEC( 1361) = 2 -13 -15 11.8516 16 KVEC( 1362) = -3 -3 -42 11.8525 8 KVEC( 1363) = 7 -11 -16 11.8553 16 KVEC( 1364) = 1 -13 -16 11.8553 16 KVEC( 1365) = 0 -14 0 11.8617 4 KVEC( 1366) = 8 -8 -26 11.8646 8 KVEC( 1367) = -3 -8 -35 11.8738 16 KVEC( 1368) = 0 -14 -2 11.8739 8 KVEC( 1369) = -4 -8 -34 11.8753 16 KVEC( 1370) = 8 -10 -18 11.8810 16 KVEC( 1371) = 5 -9 -30 11.8817 16 KVEC( 1372) = 2 -12 -22 11.8845 16 KVEC( 1373) = -1 -1 -44 11.8926 8 KVEC( 1374) = 1 -14 -1 11.8950 16 KVEC( 1375) = 8 -11 -11 11.8976 16 KVEC( 1376) = 4 -13 -11 11.8976 16 KVEC( 1377) = 3 -12 -21 11.9047 16 KVEC( 1378) = -4 -6 -38 11.9058 16 KVEC( 1379) = 0 -14 -4 11.9104 8 KVEC( 1380) = 5 -13 -6 11.9108 16 KVEC( 1381) = -2 -4 -42 11.9129 16 KVEC( 1382) = 7 -8 -29 11.9136 16 KVEC( 1383) = 3 -13 -14 11.9143 16 KVEC( 1384) = 1 -10 -31 11.9162 16 KVEC( 1385) = 1 -14 -3 11.9192 16 KVEC( 1386) = 7 -12 -7 11.9201 16 KVEC( 1387) = 9 -10 -13 11.9228 16 KVEC( 1388) = 7 -9 -26 11.9250 16 KVEC( 1389) = 3 -11 -26 11.9250 16 KVEC( 1390) = 5 -12 -17 11.9254 16 KVEC( 1391) = 0 -13 -17 11.9254 8 KVEC( 1392) = -3 -6 -39 11.9286 16 KVEC( 1393) = 8 -9 -23 11.9307 16 KVEC( 1394) = 1 -12 -23 11.9307 16 KVEC( 1395) = -2 -5 -41 11.9321 16 KVEC( 1396) = 5 -10 -27 11.9352 16 KVEC( 1397) = 2 -11 -27 11.9352 16 KVEC( 1398) = 1 -9 -34 11.9356 16 KVEC( 1399) = -2 -8 -36 11.9387 16 KVEC( 1400) = -5 -8 -33 11.9431 16 KVEC( 1401) = -5 -6 -37 11.9493 16 KVEC( 1402) = -2 -3 -43 11.9599 16 KVEC( 1403) = 1 -14 -5 11.9677 16 KVEC( 1404) = 0 -14 -6 11.9709 8 KVEC( 1405) = 6 -12 -14 11.9744 16 KVEC( 1406) = 4 -11 -25 11.9809 16 KVEC( 1407) = 10 -10 0 11.9821 4 KVEC( 1408) = 2 -14 0 11.9821 8 KVEC( 1409) = 4 -12 -20 11.9909 16 KVEC( 1410) = 10 -10 -2 11.9942 8 KVEC( 1411) = 2 -14 -2 11.9942 16 KVEC( 1412) = 5 -13 -8 11.9955 16 SIZE INCLUDING STAR MEMBERS = 18721 time in recpr: 3.000000000000000E-002 BZ-integration with TETRA-program. icor=: 1 Equal occupancy of degenerate states, tol=: 0.1E-05 call eord... call dos... ILOOP 1 ILOOP 2 FERMI ENERGY AT 0.538934493714923 SUM RULE OF TETRAHEDRON INTEGRATION CHECKED call eweigh... number of occupied bands: 36 highest energy: 0.586098531641606 Bandranges (emin - emax) and occupancy: band 1 -3.3310560772 -3.3278345987 0.200000D+01 band 2 -3.3309921927 -3.3274942395 0.200000D+01 band 3 -3.3274480173 -3.3240696552 0.200000D+01 band 4 -3.3271141934 -3.3240073997 0.200000D+01 band 5 -3.3194658835 -3.3187959142 0.200000D+01 band 6 -3.3187843267 -3.3181753311 0.200000D+01 band 7 -2.0855126623 -2.0835132242 0.200000D+01 band 8 -2.0659051258 -2.0656758926 0.200000D+01 band 9 -2.0658991799 -2.0656353701 0.200000D+01 band 10 -2.0656944792 -2.0655728474 0.200000D+01 band 11 -2.0656502111 -2.0655473452 0.200000D+01 band 12 -2.0654195681 -2.0650545581 0.200000D+01 band 13 -2.0652618788 -2.0650373141 0.200000D+01 band 14 -2.0649459588 -2.0648430917 0.200000D+01 band 15 -2.0647322304 -2.0645883556 0.200000D+01 band 16 -2.0646378790 -2.0645145037 0.200000D+01 band 17 -2.0646138327 -2.0643014323 0.200000D+01 band 18 -0.7847318131 -0.7630289769 0.200000D+01 band 19 -0.7785624388 -0.7590869186 0.200000D+01 band 20 -0.7628065122 -0.7558301949 0.200000D+01 band 21 -0.3685671465 -0.2645068045 0.200000D+01 band 22 -0.2937397140 -0.2329482955 0.200000D+01 band 23 0.1352759742 0.2242909919 0.200000D+01 band 24 0.1669479697 0.2915432294 0.200000D+01 band 25 0.2349555134 0.3095497468 0.200000D+01 band 26 0.2977677667 0.3294960517 0.200000D+01 band 27 0.3037676985 0.3682660342 0.200000D+01 band 28 0.3276609596 0.4067261839 0.200000D+01 band 29 0.3848560741 0.4535255894 0.200000D+01 band 30 0.4239649093 0.4813150988 0.200000D+01 band 31 0.4294329733 0.4982911787 0.200000D+01 band 32 0.4494408794 0.5465482965 0.192073D+01 band 33 0.4845147397 0.5547311529 0.188563D+01 band 34 0.4922771397 0.5553798549 0.184786D+01 band 35 0.5240396592 0.6039162469 0.226925D+00 band 36 0.5266933751 0.6308414475 0.118849D+00 band 37 0.6054595508 0.7069319066 0.000000D+00 band 38 0.6081748085 0.7249439365 0.000000D+00 band 39 0.6895388366 0.8228153973 0.000000D+00 band 40 0.7309055358 0.8643526065 0.000000D+00 band 41 0.8076410898 0.9305516643 0.000000D+00 band 42 0.8291337778 0.9528186425 0.000000D+00 band 43 0.8474401435 0.9862226626 0.000000D+00 band 44 0.8865852722 1.0047442997 0.000000D+00 band 45 0.9401847279 1.1243383069 0.000000D+00 band 46 0.9401847279 1.1671472111 0.000000D+00 band 47 0.9909386304 1.2059186485 0.000000D+00 band 48 1.0124541178 1.2800773725 0.000000D+00 band 49 1.0381008626 1.3164465558 0.000000D+00 band 50 1.1415500289 1.3830687592 0.000000D+00 band 51 1.1562936737 1.4518510338 0.000000D+00 band 52 1.2606985510 1.4737865725 0.000000D+00 band 53 1.3229167621 1.5367613788 0.000000D+00 band 54 1.3554747415 1.6118265058 0.000000D+00 band 55 1.4103497294 1.6203523310 0.000000D+00 band 56 1.4319356958 1.6758934141 0.000000D+00 band 57 1.4558864164 1.7081982453 0.000000D+00 band 58 1.5307927883 1.7297240666 0.000000D+00 band 59 1.5824232668 1.7785989004 0.000000D+00 band 60 1.6463166746 1.8718358665 0.000000D+00 band 61 1.6869226947 1.8943576532 0.000000D+00 band 62 1.7156124010 1.9232889512 0.000000D+00 band 63 1.7651415607 1.9577988404 0.000000D+00 band 64 1.7696450435 1.9964678819 0.000000D+00 band 65 1.7767061833 1.9998680359 0.000000D+00 band 66 1.8089710833 1.9998357628 0.000000D+00 band 67 1.9098911542 1.9991929965 0.000000D+00 band 68 1.9986074717 1.9986074717 0.000000D+00 eseper below EF 0.500000000000000 eseper minimum gap 5.000000000000000E-002 Energy to separate semicore and valence states: 8.527597422983400E-002 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.53893 wmist 67.9999999995229 FORCE-CALCULATION: F -------------------------------------------------------------------- W A V E F U N C T I O N S AND C H A R G E S IN S P H E R E S -------------------------------------------------------------------- :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.500 0.000 0.250 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.000 0.500 0.250 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Fe1 ENERGY PARAMETERS ARE 0.30 0.30 0.47 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.486120E+00 0.110877E+00 0.120919E+00 0.332556E+00 0.204062E-01 3 3 3 0 -0.486120E+00 0.110877E+00 0.120919E+00 0.332556E+00 0.204062E-01 3 3 3 1 0.576657E+00 0.128975E+00 -0.887910E-01 -0.323460E+00 0.143766E-01 2 2 2 1 0.576657E+00 0.128975E+00 -0.887910E-01 -0.323460E+00 0.143766E-01 2 2 2 2 0.164876E+00 -0.139063E+00 -0.626199E+00 -0.533823E+00 0.822611E+00 0 0 0 2 0.164876E+00 -0.139063E+00 -0.626199E+00 -0.533823E+00 0.822611E+00 0 0 0 3 0.754124E+00 0.776353E+00 -0.590878E-01 -0.292976E+00 0.434035E-02 0 0 0 3 0.754124E+00 0.776353E+00 -0.590878E-01 -0.292976E+00 0.434035E-02 0 0 0 4 0.862983E+00 0.130532E+01 -0.403908E-01 -0.263952E+00 0.161546E-02 0 0 0 4 0.862983E+00 0.130532E+01 -0.403908E-01 -0.263952E+00 0.161546E-02 0 0 0 5 0.951515E+00 0.186962E+01 -0.308069E-01 -0.244511E+00 0.803317E-03 0 0 0 5 0.951515E+00 0.186962E+01 -0.308069E-01 -0.244511E+00 0.803317E-03 0 0 0 6 0.102976E+01 0.247638E+01 -0.247319E-01 -0.229470E+00 0.455933E-03 0 0 0 6 0.102976E+01 0.247638E+01 -0.247319E-01 -0.229470E+00 0.455933E-03 0 0 0 7 0.110120E+01 0.312550E+01 -0.205043E-01 -0.217157E+00 0.280988E-03 0 0 0 7 0.110120E+01 0.312550E+01 -0.205043E-01 -0.217157E+00 0.280988E-03 0 0 0 8 0.116759E+01 0.381552E+01 -0.173928E-01 -0.206752E+00 0.183589E-03 0 0 0 8 0.116759E+01 0.381552E+01 -0.173928E-01 -0.206752E+00 0.183589E-03 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86717 3.48621 0.00000 1 -0.440207E-01 0.735058E-01 0 1 0 LO COEFFICIENT: l,A,B,C 1 0.78899 5.12416 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07568 0.00000 0.99143 LO COEFFICIENT: l,A,B,C 2 0.97265 0.25610 0.00000 atom 1 ncomu 0 lmmax 8 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 1: 13.184168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3626 6.3997 6.3872 0.0272 2.1102 4.2895 0.0000 1.3135 1.3604 1.1423 2.5710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.3209 6.0582 -3.2889 0.0631 -0.3190 0.0063 -0.5462 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.2221 0.3415 0.3287 6.3241 0.4392 0.0209 0.3435 EFG INSIDE SPHERE 1: 0.993606 UP TO R = 2.3900000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64000 MULTIPLICITY = 2 NOT EQUIV ATOM As1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.640 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.360 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 ATOMIC PARAMETERS FOR As1 ENERGY PARAMETERS ARE -0.82 0.30 -2.07 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.514292E+00 0.142575E+00 0.152603E+00 0.390327E+00 0.241241E-01 3 3 3 0 -0.514292E+00 0.142575E+00 0.152603E+00 0.390327E+00 0.241241E-01 3 3 3 1 0.528828E+00 -0.209367E+00 -0.136504E+00 -0.366723E+00 0.189604E-01 2 2 2 1 0.528828E+00 -0.209367E+00 -0.136504E+00 -0.366723E+00 0.189604E-01 2 2 2 2 0.653596E-01 -0.100371E+00 -0.119935E+01 -0.156361E+01 0.173348E+01 0 0 0 2 0.653596E-01 -0.100371E+00 -0.119935E+01 -0.156361E+01 0.173348E+01 0 0 0 3 0.870021E+00 0.907141E+00 -0.613719E-01 -0.319734E+00 0.341029E-02 0 0 0 3 0.870021E+00 0.907141E+00 -0.613719E-01 -0.319734E+00 0.341029E-02 0 0 0 4 0.101384E+01 0.164885E+01 -0.400695E-01 -0.284627E+00 0.113773E-02 0 0 0 4 0.101384E+01 0.164885E+01 -0.400695E-01 -0.284627E+00 0.113773E-02 0 0 0 5 0.112566E+01 0.242610E+01 -0.300165E-01 -0.262346E+00 0.541957E-03 0 0 0 5 0.112566E+01 0.242610E+01 -0.300165E-01 -0.262346E+00 0.541957E-03 0 0 0 6 0.122267E+01 0.325582E+01 -0.238613E-01 -0.245503E+00 0.300353E-03 0 0 0 6 0.122267E+01 0.325582E+01 -0.238613E-01 -0.245503E+00 0.300353E-03 0 0 0 7 0.131034E+01 0.413996E+01 -0.196616E-01 -0.231900E+00 0.182344E-03 0 0 0 7 0.131034E+01 0.413996E+01 -0.196616E-01 -0.231900E+00 0.182344E-03 0 0 0 8 0.139129E+01 0.507751E+01 -0.166096E-01 -0.220509E+00 0.117930E-03 0 0 0 8 0.139129E+01 0.507751E+01 -0.166096E-01 -0.220509E+00 0.117930E-03 0 0 0 0 -0.318876E+00 0.563361E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.88596 2.98582 0.00000 LO COEFFICIENT: l,A,B,C 0 1.50854 0.00000 -2.43301 LO COEFFICIENT: l,A,B,C 1 0.88231 3.41815 0.00000 2 -0.724232E+00 -0.416277E+00 0 1 0 LO COEFFICIENT: l,A,B,C 2 0.99744 0.05436 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97953 0.00000 0.08840 atom 2 ncomu 0 lmmax 10 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 2: 12.771805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1870 1.545210.0245 0.0125 0.5140 1.0312 0.0000 2.0065 2.0072 2.0064 4.0044 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1273 -0.2800 0.0082 -0.5646 9.9596 -2.0652 0.0003 -2.1111 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0596 0.3133 1.5371 0.2936 0.0649 0.4295 0.0122 0.4624 EFG INSIDE SPHERE 2: -0.030290 UP TO R = 2.1200000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 NOT EQUIV ATOM Sr1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 ATOMIC PARAMETERS FOR Sr1 ENERGY PARAMETERS ARE 0.30 -0.78 0.30 0.30 0.30 0.30 0.30 ENERGY PARAMETERS ARE 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.526719E+00 0.309922E+00 0.110174E-01 -0.297283E+00 0.656063E-01 4 4 4 0 0.526719E+00 0.309922E+00 0.110174E-01 -0.297283E+00 0.656063E-01 4 4 4 1 0.175851E+00 -0.222750E+00 -0.362681E+00 -0.450502E+00 0.245762E+00 2 2 2 1 0.175851E+00 -0.222750E+00 -0.362681E+00 -0.450502E+00 0.245762E+00 2 2 2 2 -0.440691E+00 -0.189597E-01 0.167224E+00 0.370281E+00 0.523295E-01 1 1 1 2 -0.440691E+00 -0.189597E-01 0.167224E+00 0.370281E+00 0.523295E-01 1 1 1 3 0.656604E+00 0.549823E+00 -0.759264E-01 -0.307261E+00 0.934477E-02 0 0 0 3 0.656604E+00 0.549823E+00 -0.759264E-01 -0.307261E+00 0.934477E-02 0 0 0 4 0.783521E+00 0.106770E+01 -0.454822E-01 -0.266183E+00 0.249143E-02 0 0 0 4 0.783521E+00 0.106770E+01 -0.454822E-01 -0.266183E+00 0.249143E-02 0 0 0 5 0.874825E+00 0.159236E+01 -0.333339E-01 -0.243562E+00 0.111829E-02 0 0 0 5 0.874825E+00 0.159236E+01 -0.333339E-01 -0.243562E+00 0.111829E-02 0 0 0 6 0.952331E+00 0.214722E+01 -0.262532E-01 -0.227191E+00 0.603738E-03 0 0 0 6 0.952331E+00 0.214722E+01 -0.262532E-01 -0.227191E+00 0.603738E-03 0 0 0 7 0.102172E+01 0.273611E+01 -0.215298E-01 -0.214239E+00 0.361491E-03 0 0 0 7 0.102172E+01 0.273611E+01 -0.215298E-01 -0.214239E+00 0.361491E-03 0 0 0 8 0.108548E+01 0.335927E+01 -0.181387E-01 -0.203514E+00 0.231906E-03 0 0 0 8 0.108548E+01 0.335927E+01 -0.181387E-01 -0.203514E+00 0.231906E-03 0 0 0 0 -0.128740E+00 0.169109E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.08139 -3.89120 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22110 0.00000 0.90459 1 -0.233027E+00 -0.520727E+00 0 3 0 LO COEFFICIENT: l,A,B,C 1 0.97231 0.47143 0.00000 LO COEFFICIENT: l,A,B,C 1 0.59584 0.00000 0.44964 atom 3 ncomu 0 lmmax 6 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 0 TOTAL CHARGE INSIDE SPHERE 3: 7.836673 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0002 5.6168 0.2098 0.0089 1.8758 3.7410 0.0000 0.0380 0.0471 0.0260 0.0988 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9552 -2.0801 5.5143 -0.7634 0.0068 -0.2815 0.0007 -0.3057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0450 0.2421 0.1025 0.2929 0.2030 0.3605 0.0082 0.3609 EFG INSIDE SPHERE 3: -3.884018 UP TO R = 2.5000000 atpar (cpu,wall): 0.0 0.0 readvec (cpu,wall): 0.2 1.1 readvec, read only (cpu,wall): 0.2 0.9 blocked loop (cpu): 4.4 12.8 reduced (cpu): 0.2 0.7 ilm-tot loop (cpu): 10.0 27.5 ilm-1 loop (cpu): 3.3 ilm-2 loop (cpu): 3.2 ilm-3 loop (cpu): 3.1 write-clm (cpu,wall): 0.0 0.0 write-scf (cpu,wall): 0.0 0.0 write-efg (cpu,wakk): 0.0 0.0 write (cpu,wall): 0.0 0.0 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 SUM OF EIGENVALUES: -82.021949 max k indices: 4 4 14 n,iff1,iff2,iff3 587 24 24 64 FORCE-CALCULATION: F 1412 FOURIER COEFFICIENTS CALCULATED LARGEST COMPONENTS: 5 5 15 =====>>> CPU TIME SUMMARY TOTAL : 34.8 ... 100. PERCENT PART FERMI : 0.1 ... 0. PERCENT PART CLM : 15.1 ... 43. PERCENT PART FOURIR : 19.6 ... 56. PERCENT =====>>> WALL TIME SUMMARY TOTAL : 67.6 ... 100. PERCENT PART FERMI : 0.3 ... 0. PERCENT PART CLM : 42.9 ... 64. PERCENT PART FOURIR : 24.4 ... 36. PERCENT