Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5998,-.2263,.6634;.2134,.2921,-.0124;1.498,-1.7715,.3064;2.7415,.2743,-.3158;1.7909,.157,2.0627;-2.1793,-.6463,-.6902;-3.8319,.8518,-.7755;-.4104,1.4807,.1686;.4195,2.6394,.6155;-1.7172,1.5968,-.0982;.5743,-2.6056,1.002;2.783,-.0485,-1.7013;-2.6795,.5843,-.5495;-3.083,-1.6365,-1.1551;-.1691,3.5529,.6079;1.2788,2.7835,-.0421;.8046,2.4847,1.6235;-2.1547,2.5775,.0212;.7601,-3.6244,.6715;-.4534,-2.3314,.7632;.7242,-2.5474,2.0803;3.6009,.5243,-2.1312;1.8566,.2236,-2.2096;2.9745,-1.1104,-1.8534;-2.5044,-2.5535,-1.2381;-3.4965,-1.383,-2.1319;-3.9097,-1.7914,-.4607; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1154.0600624672 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.718e-05 Time for diagonalization 0.139 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.208 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5998,-.2263,.6634;.2134,.2921,-.0124;1.498,-1.7715,.3064;2.7415,.2743,-.3158;1.7909,.157,2.0627;-2.1793,-.6463,-.6902;-3.8319,.8518,-.7755;-.4104,1.4807,.1686;.4195,2.6394,.6155;-1.7172,1.5968,-.0982;.5743,-2.6056,1.002;2.783,-.0485,-1.7013;-2.6795,.5843,-.5495;-3.083,-1.6365,-1.1551;-.1691,3.5529,.6079;1.2788,2.7835,-.0421;.8046,2.4847,1.6235;-2.1547,2.5775,.0212;.7601,-3.6244,.6715;-.4534,-2.3314,.7632;.7242,-2.5474,2.0803;3.6009,.5243,-2.1312;1.8566,.2236,-2.2096;2.9745,-1.1104,-1.8534;-2.5044,-2.5535,-1.2381;-3.4965,-1.383,-2.1319;-3.9097,-1.7914,-.4607; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.5998,-.2263,.6634;.2134,.2921,-.0124;1.498,-1.7715,.3064;2.7415,.2743,-.3158;1.7909,.157,2.0627;-2.1793,-.6463,-.6902;-3.8319,.8518,-.7755;-.4104,1.4807,.1686;.4195,2.6394,.6155;-1.7172,1.5968,-.0982;.5743,-2.6056,1.002;2.783,-.0485,-1.7013;-2.6795,.5843,-.5495;-3.083,-1.6365,-1.1551;-.1691,3.5529,.6079;1.2788,2.7835,-.0421;.8046,2.4847,1.6235;-2.1547,2.5775,.0212;.7601,-3.6244,.6715;-.4534,-2.3314,.7632;.7242,-2.5474,2.0803;3.6009,.5243,-2.1312;1.8566,.2236,-2.2096;2.9745,-1.1104,-1.8534;-2.5044,-2.5535,-1.2381;-3.4965,-1.383,-2.1319;-3.9097,-1.7914,-.4607; -1067.47091079 1154.06006247 -2221.53097325 -3759.04910789 1537.51813464 -2131.17397967 1063.70306888 2.00354219 59.000038033289 59.000038033289 118.000076066577 -82.904590604463 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -2103.3027 -524.9562 -524.7308 -524.7008 -524.5633 -522.6607 -522.5361 -283.1040 -282.4303 -281.6121 -281.4907 -281.0958 -279.9669 -279.7908 -184.5126 -134.2855 -134.2613 -134.1751 -33.8345 -33.4349 -32.3907 -31.9621 -30.7818 -29.7706 -25.4681 -23.6236 -23.3766 -22.6583 -22.3557 -20.8263 -18.9322 -18.3142 -17.7140 -17.5277 -16.7024 -16.3222 -16.2197 -16.0772 -15.8788 -15.5993 -15.3648 -15.1913 -14.7246 -14.3889 -14.1087 -13.6305 -13.4632 -13.3976 -13.2281 -12.7340 -12.5138 -12.2601 -11.9467 -11.5472 -11.3964 -11.0369 -10.9270 -10.1766 -9.4330 1.0161 2.7997 3.2839 3.5187 3.8382 4.0307 4.1550 4.4485 4.5102 4.7086 4.8280 4.9540 5.0151 5.1443 5.5621 5.7149 5.7961 5.8373 5.9413 6.1856 6.6253 6.7453 6.8282 7.1924 7.4600 7.5045 7.6318 8.0240 8.1033 8.3897 8.4417 8.7409 8.8784 9.2254 9.4409 9.5613 9.8183 10.1190 10.4165 10.5930 10.9716 11.0166 11.2300 11.5812 11.8964 11.9298 12.0851 12.2304 12.2447 12.7268 12.8908 13.0484 13.2644 13.3594 13.5946 13.8585 13.9206 14.1334 14.3359 14.4697 14.5883 14.7332 14.7615 15.0907 15.1649 15.3929 15.4531 15.6513 15.7374 15.9305 16.2717 16.5504 16.6166 16.8366 16.9672 17.3286 17.4109 17.8011 18.1187 18.3229 18.6105 18.6931 19.1852 19.3051 19.3949 20.0333 20.1441 20.3657 20.4814 21.1273 21.3441 21.5548 21.9859 22.1255 22.7486 22.9953 23.1596 23.3459 23.6368 24.1099 24.4645 24.5814 24.6427 24.9841 25.0163 25.5402 25.5966 25.8776 26.1327 26.4222 26.7407 27.0189 27.0809 27.3495 27.3941 27.7507 27.9357 28.0055 28.2905 28.3972 28.6915 28.7709 29.2638 29.3353 29.6848 29.8915 30.1479 30.4154 30.4697 30.6565 30.7083 31.2359 31.3585 31.4705 31.8113 32.0716 32.5322 32.7228 33.0189 33.2407 33.5234 33.6575 34.1000 34.8116 35.0699 35.1802 35.4790 35.8431 36.0841 36.2831 36.6341 37.0522 37.1750 37.4968 37.9192 37.9545 38.2834 38.4479 38.8043 39.0756 39.2801 39.7679 40.0295 40.3405 40.5673 40.8445 40.8703 41.1742 41.3489 41.5222 41.5952 41.7706 42.0684 42.1677 42.2526 42.4823 42.7179 43.2848 43.5827 43.9094 44.0544 44.2371 44.4829 44.7661 44.8566 45.1786 45.4925 45.7063 46.2057 46.6005 46.9467 47.2159 47.6270 48.1646 48.6553 48.9438 49.4935 49.6348 50.4825 51.1334 51.4426 52.0465 52.1644 52.7282 53.2104 53.5628 53.6217 53.6346 54.0383 54.8307 54.9207 55.6427 56.5649 56.8949 57.1341 57.5409 57.8057 58.1760 58.6947 59.3772 59.9347 60.1375 60.5315 60.7045 61.1068 61.2369 61.8040 62.4487 62.7572 62.9296 63.7126 63.9078 63.9324 64.7216 65.0729 65.4954 65.6767 66.0550 66.8030 67.3538 67.5003 68.3744 68.4816 69.3984 69.8077 70.5407 70.6534 70.9249 71.5851 71.7325 71.9279 72.2931 72.4807 72.5657 72.8919 73.5530 74.0681 74.4636 74.9778 75.8922 76.2514 76.5840 76.7407 77.3142 77.7990 77.8923 78.0134 78.1529 78.3421 78.5420 78.7595 78.8618 79.0555 79.3016 79.5912 79.8417 80.1343 80.3506 80.8130 80.9759 81.2390 81.4601 81.5502 81.8244 81.9764 82.3271 82.4986 82.6942 82.7685 83.1182 83.2377 83.4987 83.7703 84.2570 84.4911 84.7277 84.8313 85.1932 85.5365 85.6404 85.8891 86.0363 86.3892 86.5818 87.1448 87.5539 87.7218 87.8585 88.1018 88.3485 88.4892 89.2663 89.5824 89.8622 89.9758 90.2309 90.8160 91.7038 91.8914 92.0374 92.3029 92.6216 92.7535 92.8326 93.0699 93.2250 93.3927 93.8537 94.4078 94.6161 94.7949 95.3734 95.7734 95.9936 96.2686 96.6794 96.8395 97.0918 97.1814 97.3692 97.4778 98.0842 98.1800 98.4261 98.8877 99.2838 99.5238 100.2015 100.3645 100.4502 100.8769 101.2295 101.4077 101.4789 101.5842 101.9627 102.8858 103.0330 103.2453 103.3190 104.3704 105.0222 105.5365 105.6567 106.0981 106.3392 106.3817 106.7616 106.9027 106.9762 107.4166 107.8871 108.1238 108.9109 109.0609 109.2816 109.6594 110.6339 111.2136 111.3386 111.5973 111.7341 111.8837 112.3849 112.5621 112.7829 113.0774 113.4558 113.9394 114.0905 114.2704 114.6435 114.9905 115.5440 116.1879 116.6226 116.7646 116.9613 117.1178 117.1822 117.7468 118.2047 118.2887 118.5532 118.8756 119.6192 120.1532 120.4852 121.4007 122.6721 123.6141 123.9628 124.5751 124.8670 124.9651 125.5493 125.6866 126.0293 126.1711 126.4903 126.5975 127.0051 128.7848 129.5774 129.9622 131.4035 132.1709 132.2900 132.6451 132.7731 134.5405 134.7818 136.1766 136.2924 136.5358 136.5802 136.8054 137.3282 137.5607 137.7540 138.2394 138.7560 138.9432 139.6422 140.4446 140.7383 140.7793 141.1297 141.3664 141.8952 142.1051 142.6922 142.9589 143.2390 143.6887 143.8869 144.0229 144.1451 144.2224 144.4275 144.9563 145.3675 145.6502 145.7396 145.9667 146.2433 146.3558 146.5923 147.1475 147.6068 148.0040 148.1299 148.4667 148.7641 148.8444 149.4124 149.6793 150.3137 150.5879 151.3885 151.4406 151.8131 151.9613 152.7590 152.8709 152.9516 153.3550 153.7741 154.0233 154.4211 154.8020 155.0370 155.4076 155.5205 156.0217 156.2207 156.4770 157.8783 158.7703 160.9524 161.1921 161.9436 163.4630 164.2635 165.9251 166.1822 167.4991 168.1304 168.2259 169.3273 170.0972 171.3031 171.9449 172.4355 174.2732 175.9423 176.1333 176.7583 178.2053 178.5810 179.3224 180.4484 181.5579 181.7383 182.6608 182.7026 183.6188 185.3306 185.8788 186.0770 187.1654 187.6377 187.8148 189.8489 190.9029 191.4923 191.7230 191.8245 192.2945 193.3037 193.8392 195.6751 197.4577 198.2396 198.9206 200.0622 200.7960 202.6718 204.0224 205.4044 206.9427 229.6605 232.4811 239.1562 470.7074 621.4735 635.7386 642.1612 642.4063 642.6340 646.0916 646.5818 1194.4751 1197.8598 1200.9961 1202.0989 1206.8360 1207.2685 -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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.851461 -0.288034 -0.326400 -0.321682 -0.498887 -0.267984 -0.377477 0.227432 -0.203657 -0.270784 -0.121146 -0.125813 0.406173 -0.129702 0.088552 0.101196 0.128772 0.108321 0.114339 0.105437 0.124536 0.120663 0.110380 0.118098 0.097314 0.115493 0.113400 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.1485 8.2880 8.3264 8.3217 8.4989 8.2680 8.3775 5.7726 6.2037 6.2708 6.1211 6.1258 5.5938 6.1297 0.9114 0.8988 0.8712 0.8917 0.8857 0.8946 0.8755 0.8793 0.8896 0.8819 0.9027 0.8845 0.8866 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 0.8515 -0.2880 -0.3264 -0.3217 -0.4989 -0.2680 -0.3775 0.2274 -0.2037 -0.2708 -0.1211 -0.1258 0.4062 -0.1297 0.0886 0.1012 0.1288 0.1083 0.1143 0.1054 0.1245 0.1207 0.1104 0.1181 0.0973 0.1155 0.1134 5.6384 2.1146 2.1097 2.1095 2.1276 2.0923 2.1275 3.8292 3.8940 3.8182 3.8637 3.8668 4.2694 3.9063 1.0105 1.0054 1.0139 1.0257 0.9898 0.9910 0.9953 0.9890 0.9904 0.9943 0.9931 0.9983 0.9932 5.6384 2.1146 2.1097 2.1095 2.1276 2.0923 2.1275 3.8292 3.8940 3.8182 3.8637 3.8668 4.2694 3.9063 1.0105 1.0054 1.0139 1.0257 0.9898 0.9910 0.9953 0.9890 0.9904 0.9943 0.9931 0.9983 0.9932 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 1.0296 1.1969 1.2063 2.0607 1.0496 0.8914 0.8831 1.1626 0.8978 1.9538 0.9771 1.6959 0.9882 0.9665 0.9692 1.1007 0.9892 0.9799 0.9758 0.9805 0.9800 0.9750 0.9798 0.9865 0.9808 0.9806 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.011235015 -1067.482145800448 -2.23295 2.86934 0.63639 -2.83017 2.02497 -0.80521 -4.86081 3.82004 -1.04077 1.46170 3.71534