Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 1 3 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 467.1611283999997 AuxInfo=1/0/N:8,14,21,27,7,9,13,15,20,22,26,28,6,10,12,16,19,23,25,29,5,11,18,24,1,3,4,17,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49nFSeFPC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;s11s15;s2;s17;s18;s19;s20;s21;s18s22;s17;s24;s25;s26;s27;s24s28;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:.4704,-1.1859,1.4547;-.0515,.461,.816;-.6012,2.0364,-.0124;-1.4524,-.8995,-.4579;-2.5372,-1.4153,.9153;-3.2017,-.5208,1.7558;-4.0148,-.9905,2.7726;-4.1752,-2.3579,2.9601;-3.5154,-3.2527,2.1338;-2.6927,-2.7821,1.1195;-2.4951,.2553,-1.4064;-1.8848,.9864,-2.4286;-2.6416,1.7697,-3.2811;-4.0222,1.8198,-3.1442;-4.6396,1.0809,-2.1485;-3.8824,.3046,-1.2828;1.5874,.5396,-.8527;2.7843,1.7094,-.1081;4.1537,1.4474,-.153;5.0682,2.4003,.2714;4.6315,3.6264,.7459;3.272,3.9007,.7786;2.3538,2.9594,.344;2.3804,-1.0818,-.6787;2.2221,-1.9451,-1.7603;2.7825,-3.2145,-1.7389;3.502,-3.6283,-.6306;3.6574,-2.7777,.4579;3.0939,-1.5153,.44;-3.093,.5475,1.6079;-4.5242,-.29,3.4211;-4.8126,-2.723,3.7545;-3.6327,-4.3179,2.282;-2.1651,-3.4822,.4841;-.8116,.9422,-2.5644;-2.1522,2.3401,-4.0593;-4.6138,2.4261,-3.8176;-5.7161,1.1043,-2.0412;-4.3869,-.2705,-.5187;4.5192,.4997,-.5253;6.1264,2.1781,.2294;5.3454,4.3674,1.0801;2.9198,4.859,1.137;1.3012,3.205,.3543;1.6559,-1.6224,-2.6255;2.6553,-3.8758,-2.5856;3.9423,-4.6167,-.6094;4.2092,-3.1077,1.328;3.2118,-.8631,1.2945; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 1654 RIJ-COSX (HFX calculated with COS-X)) on IntName C24F2H20P2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 2311 ENuc 3815.9405639175 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.170e-06 Time for diagonalization 0.538 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.628 sec Total time needed 1.186 sec 9 34 9 15 6 6 6 6 6 6 6 6 6 6 6 6 15 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 467.1611283999997 AuxInfo=1/0/N:8,14,21,27,7,9,13,15,20,22,26,28,6,10,12,16,19,23,25,29,5,11,18,24,1,3,4,17,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49nFSeFPC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;s11s15;s2;s17;s18;s19;s20;s21;s18s22;s17;s24;s25;s26;s27;s24s28;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:.4704,-1.1859,1.4547;-.0515,.461,.816;-.6012,2.0364,-.0124;-1.4524,-.8995,-.4579;-2.5372,-1.4153,.9153;-3.2017,-.5208,1.7558;-4.0148,-.9905,2.7726;-4.1752,-2.3579,2.9601;-3.5154,-3.2527,2.1339;-2.6927,-2.7821,1.1195;-2.4951,.2553,-1.4064;-1.8848,.9864,-2.4286;-2.6416,1.7697,-3.2811;-4.0222,1.8198,-3.1442;-4.6396,1.0809,-2.1485;-3.8824,.3046,-1.2828;1.5874,.5396,-.8527;2.7843,1.7094,-.1081;4.1537,1.4474,-.153;5.0682,2.4003,.2714;4.6315,3.6264,.7459;3.272,3.9007,.7786;2.3538,2.9594,.344;2.3804,-1.0818,-.6787;2.2221,-1.9451,-1.7603;2.7825,-3.2145,-1.7389;3.502,-3.6283,-.6306;3.6574,-2.7777,.4579;3.094,-1.5153,.44;-3.093,.5475,1.6079;-4.5242,-.29,3.4211;-4.8126,-2.723,3.7545;-3.6327,-4.3179,2.282;-2.1651,-3.4822,.4841;-.8116,.9422,-2.5644;-2.1522,2.3401,-4.0593;-4.6138,2.4261,-3.8176;-5.7161,1.1043,-2.0412;-4.3869,-.2705,-.5187;4.5192,.4997,-.5253;6.1264,2.1781,.2294;5.3454,4.3674,1.0801;2.9198,4.859,1.137;1.3012,3.205,.3543;1.6559,-1.6224,-2.6255;2.6553,-3.8758,-2.5856;3.9423,-4.6167,-.6094;4.2092,-3.1077,1.328;3.2118,-.8631,1.2945; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 467.1611283999997 AuxInfo=1/0/N:8,14,21,27,7,9,13,15,20,22,26,28,6,10,12,16,19,23,25,29,5,11,18,24,1,3,4,17,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49nFSeFPC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s11;s12;s13;s14;s11s15;s2;s17;s18;s19;s20;s21;s18s22;s17;s24;s25;s26;s27;s24s28;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:.4704,-1.1859,1.4547;-.0515,.461,.816;-.6012,2.0364,-.0124;-1.4524,-.8995,-.4579;-2.5372,-1.4153,.9153;-3.2017,-.5208,1.7558;-4.0148,-.9905,2.7726;-4.1752,-2.3579,2.9601;-3.5154,-3.2527,2.1338;-2.6927,-2.7821,1.1195;-2.4951,.2553,-1.4064;-1.8848,.9864,-2.4286;-2.6416,1.7697,-3.2811;-4.0222,1.8198,-3.1442;-4.6396,1.0809,-2.1485;-3.8824,.3046,-1.2828;1.5874,.5396,-.8527;2.7843,1.7094,-.1081;4.1537,1.4474,-.153;5.0682,2.4003,.2714;4.6315,3.6264,.7459;3.272,3.9007,.7786;2.3538,2.9594,.344;2.3804,-1.0818,-.6787;2.2221,-1.9451,-1.7603;2.7825,-3.2145,-1.7389;3.502,-3.6283,-.6306;3.6574,-2.7777,.4579;3.0939,-1.5153,.44;-3.093,.5475,1.6079;-4.5242,-.29,3.4211;-4.8126,-2.723,3.7545;-3.6327,-4.3179,2.282;-2.1651,-3.4822,.4841;-.8116,.9422,-2.5644;-2.1522,2.3401,-4.0593;-4.6138,2.4261,-3.8176;-5.7161,1.1043,-2.0412;-4.3869,-.2705,-.5187;4.5192,.4997,-.5253;6.1264,2.1781,.2294;5.3454,4.3674,1.0801;2.9198,4.859,1.137;1.3012,3.205,.3543;1.6559,-1.6224,-2.6255;2.6553,-3.8758,-2.5856;3.9423,-4.6167,-.6094;4.2092,-3.1077,1.328;3.2118,-.8631,1.2945; -4206.17267356 3815.94056392 -8022.11323748 -13421.50683440 5399.39359692 -8407.55440797 4201.38173440 2.00114032 122.999974731335 122.999974731335 245.999949462671 -87.794678761371 -4.914997690458 -92.709676451830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 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974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 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191.3201 191.4248 191.4837 191.6143 191.7775 191.7985 191.9438 192.1886 192.2910 192.4949 192.6650 193.1186 193.2233 193.4923 193.9819 194.1447 194.6715 194.8370 195.1824 195.4944 195.7279 195.7521 195.8583 195.9446 195.9800 196.0729 196.1259 196.1516 196.3840 196.4143 196.5804 196.7373 196.8185 196.8803 197.0977 197.2529 197.3565 197.5460 197.9453 198.0533 198.0745 198.1673 198.6324 198.7531 198.8726 199.1491 199.2281 199.8122 199.9530 199.9861 200.1093 200.1762 200.2396 200.3120 200.3432 200.4879 200.6720 200.8250 201.0331 201.0496 201.3117 201.5383 201.6688 201.9525 202.4008 202.4569 202.5995 202.6332 202.6618 202.7232 202.8895 202.9662 204.8911 205.0697 205.2279 205.5256 206.0442 206.0888 206.3943 206.4295 206.6705 206.9040 207.2184 207.2875 207.3865 207.4280 207.5190 207.5481 207.6183 208.0064 208.0195 208.0910 208.1662 208.2606 208.3972 208.7300 209.0582 209.4132 209.4538 209.4985 209.5756 209.6601 209.8124 209.9066 209.9397 210.0657 210.1389 210.1892 210.3576 210.5345 210.7165 210.9691 211.0967 211.2114 211.2772 211.3063 211.4204 211.4510 211.5686 211.6093 211.7316 211.8570 212.0457 212.1994 212.2286 212.3575 212.4437 212.5333 212.7795 213.0482 213.2843 213.3520 213.5947 213.6875 213.9434 214.1309 214.2677 214.6093 214.7809 214.9725 215.1262 215.1495 215.4683 215.8716 215.9011 215.9964 216.0835 216.2038 216.3670 216.4226 216.5521 216.8777 216.9531 217.2072 217.4026 217.6519 217.9453 218.3146 218.4942 218.9351 218.9646 219.0178 219.0721 219.1067 219.2239 219.4965 219.8182 219.9978 220.1326 220.1902 220.2568 220.3219 221.0470 221.6496 221.7449 222.1422 222.2103 222.3791 222.4246 222.4484 222.5177 222.6826 222.8058 222.8795 222.9086 223.1251 223.1848 223.2671 223.3799 223.8725 223.9947 224.0994 224.2362 224.9085 224.9889 225.5896 225.6765 225.8209 226.0687 226.0933 226.7657 226.8014 226.8677 226.9815 227.1889 227.3735 227.4011 227.4700 227.5126 227.6299 227.7356 227.8026 227.8998 228.0441 228.0710 228.1982 228.2558 228.3070 228.5204 228.7023 228.8787 229.0998 229.2702 229.3536 229.3985 229.8262 229.9801 230.1524 230.1896 230.2766 230.5239 230.7792 230.9248 231.1992 231.2807 231.7464 231.8341 232.0442 232.0818 232.1715 232.3043 232.4467 232.4937 232.6827 232.7928 232.8746 233.0138 233.1683 233.2907 233.4118 233.5883 233.6008 233.6489 233.7865 233.8358 233.9815 234.0225 234.1610 234.2778 234.3515 234.4406 234.4933 234.5625 234.6685 234.6972 234.7514 234.7931 234.8491 234.9373 235.1234 235.2967 235.3949 235.5209 235.6501 235.7072 235.7871 235.8774 236.0290 236.1664 236.2925 236.4416 236.6073 236.6217 236.7862 236.9012 237.0549 237.3594 237.7041 237.7275 237.8613 237.9770 238.0858 238.2070 238.4083 238.4739 238.5518 238.5678 238.6280 238.7808 239.6785 239.9398 240.2464 240.3800 240.8209 240.8670 241.2759 241.5175 241.5930 241.8500 242.0404 242.1633 242.1928 242.3403 242.4221 242.4716 242.5858 242.7622 242.8036 243.0574 243.1709 243.4432 243.6844 243.8070 243.9893 244.0694 244.1864 244.2016 244.3955 244.6040 244.6151 244.6927 245.0340 245.1988 245.3679 245.6803 245.7855 245.8155 245.8876 246.0884 246.2323 246.3178 246.4827 246.8655 246.9824 247.0930 247.5849 247.8652 249.4340 249.5329 249.5560 249.6327 249.8030 249.8504 249.9126 250.0100 250.0558 250.2675 250.6276 250.9004 251.1007 251.1785 251.3456 251.4201 253.0578 254.1310 254.2715 254.3140 254.5614 255.6376 255.9210 256.4284 256.6984 262.2099 262.4203 262.5674 262.7126 263.9695 264.0702 264.5355 264.5811 266.4353 266.5845 266.7526 266.9219 267.9012 268.1530 268.4026 268.6680 270.6266 270.7361 270.8095 270.8739 271.4125 271.4299 271.5100 271.5742 272.2630 272.4553 272.5426 272.6761 272.7781 272.8028 272.9707 273.0632 274.9590 275.0246 275.0842 275.2031 275.2374 275.3015 275.3257 275.3780 275.6735 275.9473 276.0042 276.0301 276.2813 276.2989 276.5332 276.5367 279.5451 279.7041 279.8018 279.8063 280.8520 280.9761 281.1098 281.3290 282.0084 282.1483 282.3279 282.4057 283.2858 283.3744 283.7122 283.7223 284.1470 284.2419 284.6445 284.7202 286.6009 286.7342 286.7643 286.8294 288.1920 288.4875 288.5402 288.5858 288.8374 288.9075 289.1210 289.1918 291.1261 291.2229 291.3886 291.6137 295.2175 295.2532 295.5437 295.5968 300.2716 300.5282 300.5689 300.7585 301.1926 301.2160 301.3562 301.5247 302.3409 302.4846 302.6213 302.7102 305.8524 306.0785 306.2053 306.2999 321.0237 321.1280 321.1767 321.2127 321.2815 321.3534 321.4429 321.4905 321.6068 321.6375 321.6599 321.6983 321.7224 321.9028 323.9861 324.0612 324.6035 325.5158 325.6593 325.7472 325.8141 327.1207 337.3089 337.6671 337.9193 338.3701 351.8110 351.9383 352.2588 352.3605 354.8044 354.8619 355.3338 355.4030 360.0921 360.1715 360.6647 360.7675 367.3267 367.3789 367.6451 367.8893 375.5161 379.9210 381.4701 410.4461 410.6832 410.7424 410.9009 411.4204 411.6954 412.0291 412.4208 413.5813 413.8202 417.0351 417.3348 423.2497 424.2995 431.6981 436.8383 448.2473 448.3298 449.5511 450.0961 452.4480 452.9916 453.3681 454.7176 464.1169 465.1655 507.2971 508.7781 519.4285 521.6092 526.7619 527.4349 582.6479 583.0236 704.3285 774.7536 775.0296 776.2725 777.1283 789.3080 789.6762 790.2929 790.8178 793.0797 793.1462 793.2003 793.3189 801.3921 801.5063 802.0712 802.1465 806.4270 806.4740 806.5951 806.6717 814.5201 814.6680 814.7137 814.8768 852.5291 853.1349 853.1695 853.4771 854.1463 854.4446 857.8783 1499.9192 1503.0623 1960.4246 1960.7007 2251.5979 4037.9528 4038.2572 4039.6175 4040.5271 4052.2154 4052.6282 4053.2834 4053.8678 4055.6415 4055.7525 4055.8518 4055.9485 4062.9522 4063.0844 4063.6212 4063.7231 4068.0556 4068.0824 4068.2702 4068.2894 4076.8121 4076.9331 4077.0169 4077.1604 7635.5800 7814.9511 7818.8043 10476.7630 10477.2411 43730.4466 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.542163 0.652251 -0.561605 0.116002 0.134031 -0.104407 -0.131356 -0.095362 -0.129839 -0.085054 0.079284 -0.029495 -0.138673 -0.088193 -0.155508 -0.085543 0.143093 0.019893 -0.076306 -0.139734 -0.089919 -0.132753 -0.104340 0.133340 -0.073174 -0.147072 -0.092860 -0.127267 -0.045485 0.093173 0.098764 0.094350 0.096853 0.098230 0.078605 0.094421 0.092826 0.094817 0.099389 0.092124 0.096474 0.092030 0.101335 0.109725 0.094311 0.098699 0.094214 0.094506 0.083364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.243195 0.575801 -0.272913 0.473819 -0.267810 0.042296 0.068523 0.075481 0.071342 0.049662 -0.256246 0.043532 0.068802 0.071656 0.064471 0.053307 0.467499 -0.256417 0.048201 0.065070 0.069426 0.067367 0.045703 -0.272591 0.039302 0.066779 0.077076 0.070845 0.057907 -0.051561 -0.058598 -0.057379 -0.059027 -0.054372 -0.066468 -0.059114 -0.058918 -0.060406 -0.057602 -0.055847 -0.059261 -0.059142 -0.057860 -0.066804 -0.056675 -0.060417 -0.057198 -0.059232 -0.048814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F Se F P C C C C C C C C C C C C P C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 9.5422 33.3477 9.5616 14.8840 5.8660 6.1044 6.1314 6.0954 6.1298 6.0851 5.9207 6.0295 6.1387 6.0882 6.1555 6.0855 14.8569 5.9801 6.0763 6.1397 6.0899 6.1328 6.1043 5.8667 6.0732 6.1471 6.0929 6.1273 6.0455 0.9068 0.9012 0.9056 0.9031 0.9018 0.9214 0.9056 0.9072 0.9052 0.9006 0.9079 0.9035 0.9080 0.8987 0.8903 0.9057 0.9013 0.9058 0.9055 0.9166 9.0000 34.0000 9.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5422 0.6523 -0.5616 0.1160 0.1340 -0.1044 -0.1314 -0.0954 -0.1298 -0.0851 0.0793 -0.0295 -0.1387 -0.0882 -0.1555 -0.0855 0.1431 0.0199 -0.0763 -0.1397 -0.0899 -0.1328 -0.1043 0.1333 -0.0732 -0.1471 -0.0929 -0.1273 -0.0455 0.0932 0.0988 0.0944 0.0969 0.0982 0.0786 0.0944 0.0928 0.0948 0.0994 0.0921 0.0965 0.0920 0.1013 0.1097 0.0943 0.0987 0.0942 0.0945 0.0834 0.6638 3.0528 0.6341 3.0448 3.5400 3.7364 3.8287 3.8231 3.7941 3.7239 3.5022 3.6422 3.8032 3.8288 3.8131 3.6937 2.9744 3.5383 3.6839 3.8178 3.8270 3.8020 3.6786 3.5152 3.6928 3.8044 3.8306 3.8193 3.7260 0.9962 0.9853 0.9853 0.9848 0.9932 1.0027 0.9831 0.9832 0.9834 0.9897 0.9991 0.9843 0.9846 0.9826 1.0254 1.0026 0.9848 0.9844 0.9863 0.9921 0.6638 3.0528 0.6341 3.0448 3.5400 3.7364 3.8287 3.8231 3.7941 3.7239 3.5022 3.6422 3.8032 3.8288 3.8131 3.6937 2.9744 3.5383 3.6839 3.8178 3.8270 3.8020 3.6786 3.5152 3.6928 3.8044 3.8306 3.8193 3.7260 0.9962 0.9853 0.9853 0.9848 0.9932 1.0027 0.9831 0.9832 0.9834 0.9897 0.9991 0.9843 0.9846 0.9826 1.0254 1.0026 0.9848 0.9844 0.9863 0.9921 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5889 0.5514 0.9099 0.9028 0.9680 0.9953 1.2169 1.2853 1.3762 0.9872 1.3441 0.9781 1.3715 0.9802 1.3237 0.9820 0.9761 1.2127 1.2328 1.3454 0.9862 1.3474 0.9811 1.3667 0.9801 1.3422 0.9803 0.9800 0.9610 0.9446 1.2368 1.2567 1.3473 0.9831 1.3647 0.9792 1.3500 0.9792 1.3558 0.9793 0.9740 1.2689 1.2164 1.3245 0.9711 1.3798 0.9823 1.3423 0.9785 1.3635 0.9815 0.9930 0 1 1 2 1 3 1 16 3 4 3 10 4 5 4 9 5 6 5 29 6 7 6 30 7 8 7 31 8 9 8 32 9 33 10 11 10 15 11 12 11 34 12 13 12 35 13 14 13 36 14 15 14 37 15 38 16 17 16 23 17 18 17 22 18 19 18 39 19 20 19 40 20 21 20 41 21 22 21 42 22 43 23 24 23 28 24 25 24 44 25 26 25 45 26 27 26 46 27 28 27 47 28 48 -4208.872669279 -0.060716787 -4208.933386065612 0.50973 -0.49172 0.01801 -7.74211 7.25425 -0.48787 -10.78665 10.73785 -0.04880 0.49063 1.24709