Orca 4.2.1 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 5s3p2d1f 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 I O N C C C C C C C C C C C C C H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4363,-1.7624,.1031;-1.0588,1.0111,-2.8754;.8889,.9042,-1.7651;-1.2124,1.1355,-.5287;1.7616,.9406,-.6639;-.4592,1.0038,-1.8142;-1.3148,.122,.4182;-1.8934,2.3313,-.3121;1.5752,1.7936,.4199;2.8803,.1106,-.6965;-2.0435,.3157,1.584;-2.6137,2.5348,.8521;2.4726,1.7698,1.4776;3.7862,.1148,.351;-2.6804,1.5279,1.8038;3.5787,.9332,1.453;1.3185,.6956,-2.6577;-1.8331,3.1185,-1.0531;.7469,2.4865,.4482;3.0362,-.5478,-1.5425;-2.1252,-.4714,2.3211;-3.1211,3.4761,1.0146;2.3098,2.4299,2.3196;4.6503,-.5353,.3088;-3.2398,1.6749,2.718;4.2782,.9272,2.2782; 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 Number of auxiliary basis functions 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 655 ENuc 1245.1834775410 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.633e-06 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.185 sec 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4363,-1.7624,.1031;-1.0588,1.0111,-2.8754;.8889,.9042,-1.7651;-1.2124,1.1355,-.5287;1.7616,.9406,-.6639;-.4592,1.0038,-1.8142;-1.3148,.122,.4182;-1.8934,2.3313,-.3121;1.5752,1.7936,.4199;2.8803,.1106,-.6965;-2.0435,.3157,1.584;-2.6137,2.5348,.8521;2.4726,1.7698,1.4776;3.7862,.1149,.351;-2.6804,1.5279,1.8038;3.5787,.9332,1.453;1.3185,.6956,-2.6577;-1.8331,3.1185,-1.0531;.7469,2.4865,.4482;3.0362,-.5478,-1.5425;-2.1252,-.4714,2.3211;-3.1211,3.4761,1.0146;2.3098,2.4299,2.3196;4.6503,-.5353,.3088;-3.2398,1.6749,2.718;4.2782,.9272,2.2782; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 313.0496699999998 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26nIO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-.4363,-1.7624,.1031;-1.0588,1.0111,-2.8754;.8889,.9042,-1.7651;-1.2124,1.1355,-.5287;1.7616,.9406,-.6639;-.4592,1.0038,-1.8142;-1.3148,.122,.4182;-1.8934,2.3313,-.3121;1.5752,1.7936,.4199;2.8803,.1106,-.6965;-2.0435,.3157,1.584;-2.6137,2.5348,.8521;2.4726,1.7698,1.4776;3.7862,.1148,.351;-2.6804,1.5279,1.8038;3.5787,.9332,1.453;1.3185,.6956,-2.6577;-1.8331,3.1185,-1.0531;.7469,2.4865,.4482;3.0362,-.5478,-1.5425;-2.1252,-.4714,2.3211;-3.1211,3.4761,1.0146;2.3098,2.4299,2.3196;4.6503,-.5353,.3088;-3.2398,1.6749,2.718;4.2782,.9272,2.2782; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM I O N C H 1.9800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.2s) GEPOL surface points 1056 GEPOL Volume 1620.7350 GEPOL Surface-area 850.3874 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -929.21396128 1245.18347754 -2174.39743882 -3848.70364044 1674.30620162 -0.02517192 -1671.48809810 742.27413682 2.25184742 63.999911649632 63.999911649632 127.999823299264 -77.397554462280 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -522.9120 -393.5841 -283.0402 -281.3066 -281.1382 -280.5169 -280.1081 -280.1034 -280.0112 -279.9483 -279.8125 -279.8090 -279.7950 -279.7925 -279.6793 -189.2293 -135.5218 -135.1579 -135.1425 -55.0896 -54.9909 -54.9831 -54.6744 -54.6735 -32.0985 -29.1406 -27.2060 -26.5403 -24.4292 -24.1947 -23.6867 -23.5653 -21.9118 -20.9836 -20.0204 -19.7725 -19.5539 -18.5719 -17.8095 -17.0157 -16.2514 -16.1132 -15.8943 -15.1393 -15.0572 -14.7410 -14.3945 -14.3377 -14.1525 -13.7565 -13.6008 -13.1263 -12.6318 -12.3800 -12.0449 -11.6242 -11.1731 -10.6050 -10.4073 -9.6689 -9.5332 -9.4482 -8.7869 -8.6452 0.8811 1.1847 1.3576 1.5164 1.7242 2.9850 3.5675 4.0238 4.1509 4.3443 4.5234 5.0255 5.0568 5.1539 5.3494 5.5529 5.6284 5.7394 5.9292 6.1208 6.4837 6.5327 6.6411 6.8110 7.1162 7.3270 7.4810 7.5401 7.8228 7.9457 8.0549 8.2833 8.3548 8.4021 8.6497 8.8160 8.9188 9.2062 9.2690 9.4313 9.7709 9.8448 9.8900 10.1212 10.3168 10.4214 10.6454 10.7657 11.1327 11.3708 11.4992 11.7067 11.8224 11.9527 12.1657 12.3946 12.5066 12.6221 12.6976 13.0653 13.1168 13.1705 13.4470 13.6808 13.7601 13.7770 14.0132 14.1206 14.2998 14.4367 14.5562 14.7084 14.8480 15.1069 15.2163 15.3917 15.4900 15.7530 15.8509 15.9809 16.2568 16.3882 16.4762 16.5903 16.8008 16.9808 17.1740 17.4065 17.6194 18.1980 18.3892 18.7143 18.9920 19.1931 19.3225 19.6664 19.8146 19.9428 20.1996 20.5333 20.7996 20.9730 21.0946 21.4101 21.5302 21.6703 21.7379 21.7779 22.1313 22.2033 22.3794 22.4255 22.8620 23.0012 23.3044 23.6656 23.7805 24.0607 24.2597 24.3455 24.6751 24.9688 25.0513 25.4669 25.9300 26.1618 26.3075 26.5613 26.7026 26.8769 26.9787 27.4261 27.4883 27.8223 28.0056 28.2887 28.3589 28.6140 28.9242 29.0553 29.1319 29.3889 29.6608 29.8656 29.9953 30.1741 30.2129 30.6121 31.0002 31.2987 31.5388 31.6798 32.0291 32.2560 32.4159 32.6718 32.8161 33.1071 33.3350 33.7028 33.7990 34.3051 34.3496 34.5840 34.8044 35.4304 35.6121 35.7917 35.8816 36.1564 36.3310 36.5426 36.5684 36.9600 37.1282 37.4684 37.4727 37.6917 38.0876 38.3211 38.3983 38.4889 38.7157 38.8465 39.0432 39.3713 39.4175 39.5166 39.7804 40.0022 40.1967 40.4078 40.7147 40.7823 41.2105 41.4187 41.5676 41.7360 42.1644 42.5130 42.6989 42.9060 42.9833 43.2057 43.3481 43.7681 43.9499 44.2358 44.5067 44.8182 45.3716 45.5078 45.8536 46.0613 46.1619 46.1836 46.6298 46.7557 46.9254 47.0758 47.3982 47.6529 47.8691 48.0552 48.3187 48.7032 49.1594 49.3657 49.8757 50.0706 50.4120 50.5385 50.9304 51.1103 51.4877 51.9786 52.2330 52.7236 53.0501 53.2806 53.8718 54.5471 54.9111 55.3836 55.5262 56.0758 56.3756 56.5954 56.9403 57.1782 57.3754 57.6567 57.8877 58.1505 58.7633 59.0933 59.5815 59.6299 60.3050 60.9655 61.0875 61.5628 62.7683 63.0561 63.2139 63.7973 64.9334 64.9653 65.1041 65.3430 65.5880 66.1573 66.5880 67.0208 67.4089 67.6862 67.8603 68.2171 68.3224 68.5325 69.2160 69.9999 71.0137 71.5545 72.0789 72.9213 73.6717 74.1879 74.2356 74.7745 75.1387 75.3279 75.6895 76.0287 76.3651 76.4646 76.7732 76.9991 77.2104 77.4128 77.7631 77.9895 78.3616 78.5855 78.8008 78.9399 79.2964 79.3628 79.8075 80.1936 81.1035 81.3079 81.4362 81.5191 81.6228 82.0884 82.3943 82.6264 82.9591 83.2491 83.4345 83.6695 83.9502 84.0768 84.3196 84.5639 84.6202 84.8970 85.2102 85.2685 85.3930 85.5899 85.6374 85.8985 86.0307 86.1321 86.4246 86.5152 86.8184 86.9771 87.2301 87.4494 87.5178 87.6922 87.8961 88.0949 88.2849 88.4735 88.6544 88.8558 88.9728 89.1206 89.3321 89.4833 89.5384 89.8069 90.1103 90.5177 90.7246 90.9888 91.1257 91.2248 91.5526 91.7049 92.1019 92.5022 92.6500 92.6811 93.0295 93.1643 93.4456 93.5928 93.7688 93.9428 94.0834 94.2751 94.5197 94.8541 95.1757 95.4291 95.6396 95.9201 96.0015 96.1947 96.4314 96.8805 96.9057 97.2923 97.3504 97.3994 97.4857 97.9575 98.1112 98.4859 98.7031 98.8237 99.1391 99.3442 99.6988 100.0322 100.1690 100.5783 100.8284 101.2916 101.6095 102.4690 102.6786 102.9370 103.2739 103.9281 104.0880 104.2652 104.6925 104.9752 105.1828 105.4573 105.6051 105.7630 105.8564 106.0398 106.3014 106.6512 106.9189 106.9960 107.1862 107.4922 107.6140 107.6569 108.0651 108.2922 108.4661 108.5857 108.7570 109.1380 109.6537 109.8277 110.3451 110.8994 111.1533 111.4419 112.3302 112.7507 112.9184 113.2835 113.5234 113.7427 114.0404 114.3121 114.9310 115.1528 115.3032 115.7605 116.1506 116.6077 116.9356 117.2417 117.5305 117.7313 118.0257 118.1678 118.3607 118.3785 118.8573 119.0894 119.1826 119.2360 119.5218 119.8422 120.1047 120.3017 120.4267 120.8366 120.9600 121.7454 121.9645 122.4499 122.6705 123.2461 123.9789 124.5248 125.0918 125.4078 125.7019 126.5282 126.7762 127.2574 127.7698 128.4569 128.7833 129.0318 129.3639 129.6076 129.6481 129.6942 130.3780 130.7489 131.1775 131.6257 132.0403 132.3462 132.4912 132.7912 133.0626 133.2901 133.7556 133.9346 134.3436 134.9184 136.1889 136.9731 137.2355 137.5146 138.1544 138.5731 138.9236 139.9141 140.8985 141.6569 141.9595 142.3149 143.2475 143.7131 143.8552 143.9996 144.9349 145.9045 146.3194 146.6665 147.0007 147.5961 148.0057 148.1714 148.6873 149.5428 150.3804 150.9851 151.0650 151.4658 151.9723 152.3716 153.2306 153.8647 154.7241 154.8889 155.8180 156.5042 158.0743 158.6631 159.0166 159.9850 160.3101 162.3193 162.7338 164.7101 166.5181 167.6402 167.8458 170.8540 171.4096 172.4719 174.8133 177.1200 177.9132 180.3912 181.3810 182.5221 185.8353 188.8167 190.7821 195.4757 197.3738 614.8058 621.0032 627.2767 631.0842 632.5368 634.4702 634.9372 635.3295 636.3091 637.3811 644.1676 654.7088 658.1706 903.5565 947.3274 950.0769 957.3447 1171.6131 1198.3001 3254.3663 -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 I O N C C C C C C C C C C C C C H H H H H H H H H H 0.060633 -0.468484 -0.116748 -0.037729 0.124570 0.330593 -0.030051 -0.164763 -0.195603 -0.196696 -0.155163 -0.151266 -0.138132 -0.119509 -0.140717 -0.169113 0.174864 0.144729 0.157339 0.139722 0.148468 0.162667 0.158751 0.159763 0.162771 0.159104 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 I O N C C C C C C C C C C C C C H H H H H H H H H H 24.9394 8.4685 7.1167 6.0377 5.8754 5.6694 6.0301 6.1648 6.1956 6.1967 6.1552 6.1513 6.1381 6.1195 6.1407 6.1691 0.8251 0.8553 0.8427 0.8603 0.8515 0.8373 0.8412 0.8402 0.8372 0.8409 25.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 -0.4685 -0.1167 -0.0377 0.1246 0.3306 -0.0301 -0.1648 -0.1956 -0.1967 -0.1552 -0.1513 -0.1381 -0.1195 -0.1407 -0.1691 0.1749 0.1447 0.1573 0.1397 0.1485 0.1627 0.1588 0.1598 0.1628 0.1591 1.2426 2.0406 3.1420 3.5357 3.6626 4.2436 3.9581 3.9606 3.9460 3.9474 3.9056 3.9053 3.8957 3.8870 3.9143 3.8995 1.0169 1.0074 0.9968 1.0104 0.9946 0.9885 0.9914 0.9889 0.9875 0.9899 1.2426 2.0406 3.1420 3.5357 3.6626 4.2436 3.9581 3.9606 3.9460 3.9474 3.9056 3.9053 3.8957 3.8870 3.9143 3.8995 1.0169 1.0074 0.9968 1.0104 0.9946 0.9885 0.9914 0.9889 0.9875 0.9899 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1383 2.0049 0.9784 1.2541 0.9436 0.9137 1.3118 1.3794 1.3254 1.3457 1.4060 1.4445 0.9930 1.4238 0.9861 1.4448 0.9937 1.4259 0.9739 1.4036 0.9810 1.4133 0.9790 1.3979 0.9785 0.9755 0.9816 0 6 1 5 2 4 2 5 2 16 3 5 3 6 3 7 4 8 4 9 6 10 7 11 7 17 8 12 8 18 9 13 9 19 10 14 10 20 11 14 11 21 12 15 12 22 13 15 13 23 14 24 15 25 -0.013570498 -929.227531773757 35.78671 -34.79351 0.99320 139.20519 -138.74497 0.46022 -1.61412 3.23756 1.62344 1.95801 4.97687