Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 26 27 28 29 30 31 32 33 S S P O O O O N 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 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.1536,-1.4789,.1921;-1.5443,-.3827,-1.7326;-1.9701,.1291,.2373;-2.0307,-1.26,1.0091;-3.533,.4668,.1418;3.9668,1.127,.0891;-1.1344,1.1995,.8273;1.8597,1.4846,.7967;2.7331,-.7964,.8031;1.1858,-.9966,-1.56;.2047,.1069,-1.9112;3.9247,-1.6158,.3402;2.9119,.6986,.513;1.9182,2.912,.6051;-1.7672,-1.3112,2.408;-3.9434,1.7248,-.3803;2.6311,-.9023,1.889;.975,-1.8877,-2.1511;2.1974,-.6749,-1.8186;.3037,.3577,-2.9692;.3876,1.0149,-1.3414;3.7924,-2.6579,.6249;4.0508,-1.5731,-.7413;4.8464,-1.2462,.7866;.963,1.0841,1.0353;.922,3.3155,.7653;2.2437,3.1719,-.4028;2.6055,3.3867,1.3069;-2.4514,-.6785,2.9751;-1.9102,-2.3451,2.7103;-.7409,-1.0146,2.6231;-3.5997,1.8597,-1.4081;-5.0304,1.7316,-.3694;-3.5724,2.5484,.2302; 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 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 781 ENuc 1732.3905351209 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 9.012e-05 Time for diagonalization 0.234 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.358 sec 16 16 15 8 8 8 8 7 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 1 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.1536,-1.4789,.1921;-1.5443,-.3827,-1.7326;-1.9701,.1291,.2373;-2.0307,-1.26,1.0091;-3.533,.4668,.1418;3.9668,1.127,.0891;-1.1344,1.1995,.8273;1.8597,1.4846,.7967;2.7331,-.7964,.8031;1.1858,-.9966,-1.56;.2047,.1069,-1.9112;3.9247,-1.6158,.3402;2.9119,.6986,.513;1.9182,2.912,.6051;-1.7672,-1.3112,2.408;-3.9434,1.7248,-.3803;2.6311,-.9023,1.889;.975,-1.8877,-2.1511;2.1974,-.6749,-1.8186;.3037,.3577,-2.9692;.3876,1.0149,-1.3414;3.7924,-2.6579,.6249;4.0508,-1.5731,-.7413;4.8464,-1.2462,.7866;.963,1.0841,1.0353;.922,3.3155,.7653;2.2437,3.1719,-.4028;2.6055,3.3867,1.3069;-2.4514,-.6785,2.9751;-1.9102,-2.3451,2.7103;-.7409,-1.0146,2.623;-3.5997,1.8597,-1.4081;-5.0304,1.7316,-.3694;-3.5724,2.5484,.2302; 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 4 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.1536,-1.4789,.1921;-1.5443,-.3827,-1.7326;-1.9701,.1291,.2373;-2.0307,-1.26,1.0091;-3.533,.4668,.1418;3.9668,1.127,.0891;-1.1344,1.1995,.8273;1.8597,1.4846,.7967;2.7331,-.7964,.8031;1.1858,-.9966,-1.56;.2047,.1069,-1.9112;3.9247,-1.6158,.3402;2.9119,.6986,.513;1.9182,2.912,.6051;-1.7672,-1.3112,2.408;-3.9434,1.7248,-.3803;2.6311,-.9023,1.889;.975,-1.8877,-2.1511;2.1974,-.6749,-1.8186;.3037,.3577,-2.9692;.3876,1.0149,-1.3414;3.7924,-2.6579,.6249;4.0508,-1.5731,-.7413;4.8464,-1.2462,.7866;.963,1.0841,1.0353;.922,3.3155,.7653;2.2437,3.1719,-.4028;2.6055,3.3867,1.3069;-2.4514,-.6785,2.9751;-1.9102,-2.3451,2.7103;-.7409,-1.0146,2.6231;-3.5997,1.8597,-1.4081;-5.0304,1.7316,-.3694;-3.5724,2.5484,.2302; -1809.31119078 1732.39053512 -3541.70172590 -5937.37226183 2395.67053593 -3613.59457840 1804.28338762 2.00278659 76.000085550075 76.000085550075 152.000171100150 -118.504096070343 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.8545 -2420.3859 -2102.9632 -524.5110 -524.4646 -522.6898 -522.1348 -392.7349 -282.1866 -281.3613 -281.3607 -281.0357 -280.8335 -280.8099 -280.1490 -279.3446 -219.4063 -218.9085 -184.2217 -163.7152 -163.6279 -163.4902 -163.2393 -163.1330 -162.9754 -133.9664 -133.9537 -133.9107 -32.9814 -31.7433 -31.3745 -29.7890 -28.0903 -26.1310 -25.1454 -23.7505 -23.0114 -22.3376 -22.2737 -21.6256 -20.2377 -19.3161 -18.5139 -18.3428 -17.2378 -16.9238 -16.5277 -16.1051 -15.9079 -15.6414 -15.5155 -15.3750 -15.2125 -14.8953 -14.6718 -14.3203 -14.1223 -13.9720 -13.5343 -13.2204 -13.0578 -12.8141 -12.7504 -12.5836 -12.4581 -12.1300 -11.8062 -11.7177 -11.4425 -11.1027 -11.0716 -10.8000 -9.7322 -9.5772 -9.3332 -8.6749 1.9984 2.3999 2.5462 3.0089 3.1746 3.3764 3.6383 3.7664 3.8619 3.9723 4.4402 4.4656 4.5646 4.7340 4.8646 4.9252 5.0712 5.1181 5.3835 5.5664 5.6399 5.6908 5.8651 5.9370 6.0917 6.2074 6.3510 6.6440 6.7756 6.9507 7.3016 7.6318 7.6595 7.7979 7.8761 8.0180 8.2781 8.3553 8.5346 8.7199 8.9045 8.9847 9.1132 9.4063 9.4662 9.5945 9.8619 10.1075 10.3017 10.5496 10.6126 10.7395 10.8986 11.0539 11.1693 11.4092 11.6109 11.8923 12.1178 12.1664 12.3919 12.4997 12.7950 12.8962 12.9699 13.0702 13.2340 13.3616 13.5443 13.6846 13.7151 13.8365 13.9519 14.0169 14.1215 14.3618 14.5081 14.5513 14.7576 14.8693 14.9905 15.1074 15.2334 15.2797 15.3727 15.5671 15.7191 15.7788 15.9506 16.0244 16.1761 16.4060 16.4889 16.6737 16.9043 17.0437 17.2175 17.4518 17.5076 17.7843 17.8994 18.2928 18.4618 18.7533 18.9660 19.0461 19.5187 19.6479 20.0003 20.2471 20.4152 20.6498 20.8007 21.0074 21.1120 21.3922 21.6673 21.8030 22.1306 22.2387 22.7300 22.8984 23.1995 23.2470 23.5528 23.7611 23.7790 24.1942 24.2246 24.4291 24.7451 24.9997 25.1490 25.4951 25.5094 25.8106 26.0706 26.5191 26.6316 26.7042 26.9838 27.0990 27.3167 27.5743 27.6822 27.8051 27.8394 28.0482 28.2167 28.3553 28.5700 28.8327 28.9382 29.2026 29.3062 29.4516 29.6873 29.9722 30.1771 30.2995 30.3647 30.4685 30.6078 30.7292 30.9321 31.1329 31.2469 31.4806 31.6899 31.8485 31.9808 32.1538 32.4467 32.6150 32.8124 32.9177 33.1149 33.2598 33.6599 33.8638 34.1337 34.4107 34.6399 34.8772 34.9885 35.2540 35.5996 35.9403 36.1332 36.2818 36.4067 36.7411 37.0518 37.2681 37.6100 37.8613 38.2397 38.5235 38.6544 38.8227 39.2469 39.5036 39.5189 39.7063 40.2926 40.3089 40.4840 40.5145 40.7774 40.8386 40.9889 41.2315 41.3044 41.4737 41.6825 41.8515 41.9922 42.0886 42.1425 42.4515 42.5778 42.7788 42.8954 43.1544 43.3888 43.4195 43.6424 43.8068 44.0200 44.1529 44.2367 44.4318 44.5905 44.7487 44.9551 45.3055 45.4838 45.7990 45.9625 46.0904 46.3772 46.5889 46.6050 46.8393 47.1438 47.3994 47.5659 47.7484 48.3318 48.3395 48.5510 48.8828 49.1268 49.3148 49.3579 49.9540 50.0902 50.2457 50.3355 50.9399 51.1117 51.4208 51.7724 51.9967 52.3938 52.5608 52.8772 53.0259 53.5833 53.6515 54.0726 54.2511 54.5078 54.8194 55.0554 55.3315 55.4665 55.7565 56.1763 56.6934 56.9980 57.2386 57.3735 57.7584 58.0719 58.1715 58.5283 59.1111 59.6778 59.8868 60.0715 60.3251 60.4462 60.7210 60.9074 61.7033 61.8771 62.0424 62.4199 62.8393 63.1297 63.4197 63.8530 64.4886 64.5160 64.8770 64.9330 65.6782 65.9579 66.3870 66.8284 66.8569 67.5931 67.8738 68.2757 68.5453 68.7603 69.0542 69.7513 70.2400 70.5489 70.6928 70.9354 71.4124 71.8247 72.0616 72.2350 72.4881 72.7241 72.9420 73.1568 73.2648 73.7478 74.1763 74.4275 74.7441 75.0486 75.1115 75.3586 75.6819 76.2863 76.7495 77.1714 77.2683 77.6438 77.8096 78.1568 78.4148 78.6256 78.6556 78.9366 79.2880 79.3265 79.5898 80.0892 80.2856 80.5300 80.6821 80.8021 81.1324 81.2765 81.5493 81.7719 82.0158 82.3111 82.4727 82.4833 82.9520 83.2497 83.3069 83.3439 83.7417 83.8695 83.9813 84.0547 84.2523 84.4453 84.5951 84.8058 85.2335 85.5479 85.7195 85.8261 86.2546 86.4926 86.7425 86.8848 87.2333 87.4177 87.6401 87.8921 88.1986 88.3135 88.5680 88.7105 88.9683 89.1777 89.3231 89.4379 89.5233 90.0651 90.3260 90.5248 91.0141 91.5028 91.5801 92.0021 92.5049 92.6563 92.7963 93.0025 93.1942 93.2850 93.5013 93.6440 94.1376 94.2438 94.4933 94.9127 95.3267 95.7586 96.0833 96.2726 96.3589 96.7094 96.7814 96.9156 97.0974 97.1811 97.2816 97.8442 98.0879 98.2603 98.7287 98.8332 98.8528 99.1134 99.9256 100.1431 100.3404 100.5202 100.5716 100.7671 100.9382 101.1793 101.4164 101.5952 101.6769 102.0236 102.4348 102.6053 102.9123 103.0720 103.1567 103.3299 103.4451 103.9270 104.1578 104.6864 104.9087 105.3398 105.6629 106.0681 106.1578 106.2696 106.5576 106.9883 107.1102 107.1709 107.4180 107.6832 108.0982 108.6598 108.8991 109.1700 109.3793 110.0534 110.1336 110.3277 110.6084 110.9323 111.1474 111.1982 111.4344 111.7750 111.9450 112.1031 112.3417 112.5816 112.7563 113.0600 113.3589 113.9212 114.0370 114.0667 114.1978 114.4004 114.5353 114.8143 115.0824 115.5521 115.9353 116.2171 116.4034 116.5580 116.7653 117.0189 117.1246 117.2319 117.3744 117.5830 117.8254 118.1881 118.4336 118.7127 118.8410 119.3440 119.6733 119.8620 120.5313 120.8912 121.7057 121.9640 122.7634 123.1899 123.6427 124.0932 124.2087 124.6487 125.2202 125.4732 125.7145 125.8881 125.9588 126.1576 126.3463 127.3000 127.3824 128.7932 129.5843 130.4334 130.6488 131.0018 131.5343 131.8853 132.2887 132.4999 132.5905 132.7790 132.9757 133.6466 134.7417 134.8576 135.4405 135.5825 136.1990 136.3061 136.6069 136.8567 137.1827 137.3098 137.3505 137.8012 137.9306 138.5914 138.7183 138.8281 139.3837 139.6343 140.8056 141.2276 141.3962 141.5372 141.9816 142.4261 142.9606 143.3108 143.5525 143.7728 143.9167 144.3629 144.4624 144.6854 145.0404 145.1052 145.3152 145.4571 145.5332 145.9304 146.2087 146.4621 146.9875 146.9985 147.1753 147.5189 147.7075 147.7696 148.2629 148.4372 148.6369 148.7451 149.0487 149.5492 149.9128 150.3919 150.6809 151.1206 151.3081 151.4710 151.7541 151.8254 152.0105 152.4375 152.7042 152.8932 153.1825 153.4955 154.2702 154.6790 155.0768 155.1726 155.5537 155.7538 156.0492 156.3549 156.5296 156.7727 157.1813 157.3978 158.1916 158.9352 161.5790 161.8660 162.4926 163.5200 164.2430 165.4738 167.1594 167.4505 167.7273 169.3144 170.3609 172.5149 172.6016 173.9234 175.7956 176.8555 177.9470 178.4141 178.8153 180.2987 180.5636 182.7094 183.3970 184.1107 185.0742 186.0155 187.2796 187.7028 188.7653 189.1735 189.3647 189.5949 189.6969 189.9619 190.2503 191.4507 191.5375 192.1200 192.4688 192.9114 193.6285 194.9685 196.6942 197.6325 197.8159 199.1255 200.0537 200.3741 202.2542 214.3199 231.4918 237.3177 247.3452 250.6263 255.5985 258.6496 260.8631 263.2584 458.4425 528.0659 543.4489 628.2352 633.6921 635.6608 642.1623 642.4372 642.8435 647.0390 648.7421 900.2960 1194.3164 1200.7867 1200.9721 1201.6325 -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 S S P O O O O N 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 -0.140494 -0.163092 0.805000 -0.308995 -0.333152 -0.398923 -0.551979 -0.262621 0.029049 -0.147990 -0.108207 -0.262155 0.247653 -0.158716 -0.109840 -0.125893 0.088906 0.123402 0.102636 0.121267 0.101332 0.093976 0.082740 0.102844 0.190091 0.108505 0.098999 0.110290 0.115516 0.121628 0.095537 0.096491 0.117523 0.118674 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 S S P O O O O N 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 16.1405 16.1631 14.1950 8.3090 8.3332 8.3989 8.5520 7.2626 5.9710 6.1480 6.1082 6.2622 5.7523 6.1587 6.1098 6.1259 0.9111 0.8766 0.8974 0.8787 0.8987 0.9060 0.9173 0.8972 0.8099 0.8915 0.9010 0.8897 0.8845 0.8784 0.9045 0.9035 0.8825 0.8813 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.1405 -0.1631 0.8050 -0.3090 -0.3332 -0.3989 -0.5520 -0.2626 0.0290 -0.1480 -0.1082 -0.2622 0.2477 -0.1587 -0.1098 -0.1259 0.0889 0.1234 0.1026 0.1213 0.1013 0.0940 0.0827 0.1028 0.1901 0.1085 0.0990 0.1103 0.1155 0.1216 0.0955 0.0965 0.1175 0.1187 2.2107 2.2753 5.5107 2.0857 2.1230 2.1247 2.0162 3.1373 3.8770 3.9754 3.9059 3.9855 4.2553 3.9042 3.8701 3.8839 1.0119 1.0109 1.0224 1.0068 1.0464 1.0105 1.0106 1.0122 1.0459 1.0032 0.9968 0.9971 0.9939 0.9889 0.9978 0.9999 0.9911 0.9930 2.2107 2.2753 5.5107 2.0857 2.1230 2.1247 2.0162 3.1373 3.8770 3.9754 3.9059 3.9855 4.2553 3.9042 3.8701 3.8839 1.0119 1.0109 1.0224 1.0068 1.0464 1.0105 1.0106 1.0122 1.0459 1.0032 0.9968 0.9971 0.9939 0.9889 0.9978 0.9999 0.9911 0.9930 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9672 1.0004 1.1404 0.9543 1.1792 1.1832 1.8397 0.8862 0.9014 2.0024 1.2576 0.9154 0.9358 0.9848 0.9610 0.9627 0.9521 0.9818 0.9728 0.9757 0.9829 0.9970 0.9764 0.9792 0.9834 0.9824 0.9847 0.9810 0.9780 0.9787 0.9709 0.9801 0.9808 0 8 0 9 1 2 1 10 2 3 2 4 2 6 3 14 4 15 5 12 7 12 7 13 7 24 8 11 8 12 8 16 9 10 9 17 9 18 10 19 10 20 11 21 11 22 11 23 13 25 13 26 13 27 14 28 14 29 14 30 15 31 15 32 15 33 -0.017673552 -1809.328864329177 9.62308 -10.81133 -1.18825 4.90573 -4.92757 -0.02184 2.50107 -2.46165 0.03941 1.18911 3.02246