Orca 5.0.3 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 27 28 29 30 31 32 33 34 S N N N N N 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 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 222.20549999999992 AuxInfo=1/0/N:15,8,9,10,16,13,12,11,14,7,5,3,6,4,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:35nSNN2N2NN2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s5;s13;s13;s15;s15;s15;s16;s16;s16;/rC:-1.2111,3.4613,.31;2.1265,-.0422,.133;-.0509,-.7424,-.2077;.4934,1.5269,.1947;-2.2514,-1.2823,-.5538;-1.7581,.904,-.147;2.8047,-1.3264,-.0325;2.5976,-1.8797,-1.444;4.2912,-1.0423,.1817;2.3334,-2.3384,1.0133;.8182,.2374,.0326;-1.3177,-.3534,-.2916;-1.9883,-2.6979,-.647;-.798,1.7761,.0927;-1.9026,-3.3926,.7048;-3.0026,3.4286,.1112;3.1679,-2.8006,-1.5755;1.5488,-2.1001,-1.6314;2.9366,-1.1642,-2.1943;4.4822,-.6518,1.1834;4.6688,-.3211,-.5465;4.8713,-1.9572,.0686;2.4721,-1.9472,2.022;1.2814,-2.5809,.8813;2.9087,-3.2617,.9282;2.695,.7694,.31;-3.2008,-.9532,-.5431;-2.785,-3.139,-1.2481;-1.0605,-2.8428,-1.1999;-2.8345,-3.2945,1.2621;-1.6989,-4.4563,.577;-1.1012,-2.966,1.3066;-3.3381,4.4582,.2244;-3.4754,2.8127,.8717;-3.2862,3.0658,-.8731; 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 995 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 773 ENuc 1279.6134113368 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 7.223e-05 Time for diagonalization 0.318 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.013 sec Total time needed 1.436 sec 16 7 7 7 7 7 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 1 222.20549999999992 AuxInfo=1/0/N:15,8,9,10,16,13,12,11,14,7,5,3,6,4,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:35nSNN2N2NN2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s5;s13;s13;s15;s15;s15;s16;s16;s16;/rC:-1.2111,3.4613,.31;2.1265,-.0422,.133;-.0509,-.7424,-.2077;.4934,1.5269,.1947;-2.2514,-1.2823,-.5538;-1.7581,.904,-.147;2.8047,-1.3264,-.0325;2.5976,-1.8797,-1.444;4.2912,-1.0423,.1817;2.3334,-2.3384,1.0133;.8182,.2374,.0326;-1.3177,-.3534,-.2916;-1.9883,-2.6979,-.647;-.798,1.7761,.0927;-1.9026,-3.3926,.7048;-3.0026,3.4286,.1112;3.1679,-2.8006,-1.5755;1.5488,-2.1001,-1.6314;2.9366,-1.1642,-2.1943;4.4822,-.6518,1.1834;4.6688,-.3211,-.5465;4.8713,-1.9572,.0686;2.4721,-1.9472,2.022;1.2814,-2.5809,.8813;2.9087,-3.2617,.9282;2.695,.7694,.31;-3.2008,-.9532,-.5431;-2.785,-3.139,-1.2481;-1.0605,-2.8428,-1.1999;-2.8345,-3.2945,1.2621;-1.6989,-4.4563,.577;-1.1012,-2.966,1.3066;-3.3381,4.4582,.2244;-3.4754,2.8127,.8717;-3.2862,3.0658,-.8731; 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 5 222.20549999999992 AuxInfo=1/0/N:15,8,9,10,16,13,12,11,14,7,5,3,6,4,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:35nSNN2N2NN2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s5;s13;s13;s15;s15;s15;s16;s16;s16;/rC:-1.2111,3.4613,.31;2.1265,-.0422,.133;-.0509,-.7424,-.2077;.4934,1.5269,.1947;-2.2514,-1.2823,-.5538;-1.7581,.904,-.147;2.8047,-1.3264,-.0325;2.5976,-1.8797,-1.444;4.2912,-1.0423,.1817;2.3334,-2.3384,1.0133;.8182,.2374,.0326;-1.3177,-.3534,-.2916;-1.9883,-2.6979,-.647;-.798,1.7761,.0927;-1.9026,-3.3926,.7048;-3.0026,3.4286,.1112;3.1679,-2.8006,-1.5755;1.5488,-2.1001,-1.6314;2.9366,-1.1642,-2.1943;4.4822,-.6518,1.1834;4.6688,-.3211,-.5465;4.8713,-1.9572,.0686;2.4721,-1.9472,2.022;1.2814,-2.5809,.8813;2.9087,-3.2617,.9282;2.695,.7694,.31;-3.2008,-.9532,-.5431;-2.785,-3.139,-1.2481;-1.0605,-2.8428,-1.1999;-2.8345,-3.2945,1.2621;-1.6989,-4.4563,.577;-1.1012,-2.966,1.3066;-3.3381,4.4582,.2244;-3.4754,2.8127,.8717;-3.2862,3.0658,-.8731; -1064.59045865 1279.61341134 -2344.20386999 -3995.44188704 1651.23801705 -2125.54053075 1060.95007210 2.00343125 65.000111763469 65.000111763469 130.000223526938 -84.960359493950 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 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 0.0000 0.0000 0.0000 -2420.3136 -392.9862 -392.8388 -391.8171 -391.7977 -391.7225 -282.4791 -282.4487 -282.1433 -281.0935 -280.6583 -280.0402 -279.5468 -279.4071 -279.1911 -279.1845 -218.8406 -163.1659 -163.0462 -162.9307 -31.3032 -29.5790 -28.7048 -27.1589 -26.7648 -24.8740 -24.5009 -23.7766 -22.1400 -21.8739 -21.6387 -21.1005 -20.2889 -19.5256 -18.4505 -17.8960 -17.5402 -16.0070 -15.9428 -15.6226 -15.4257 -15.0589 -14.7915 -14.6006 -14.3692 -14.2253 -14.0697 -13.5276 -13.4554 -13.1955 -12.9242 -12.7369 -12.6374 -12.5634 -12.4312 -12.1645 -11.9354 -11.6457 -11.6080 -11.2829 -9.7045 -9.4663 -9.1014 -8.6856 -8.4884 1.8443 2.3011 2.8658 3.0931 3.3008 3.7851 4.0804 4.1666 4.2691 4.6340 4.7151 4.7495 4.7783 4.9720 5.0906 5.1549 5.3171 5.4516 5.5350 5.6025 6.0215 6.1031 6.3618 6.3658 6.4196 6.5371 6.6700 6.9443 7.0502 7.0639 7.3521 7.4820 7.7702 8.0280 8.2449 8.3450 8.4209 8.6766 8.8680 8.9072 9.2015 9.4180 9.7259 9.7826 10.0654 10.1579 10.3185 10.3572 10.5282 10.9366 10.9927 11.1899 11.3316 11.4248 11.6358 11.8451 11.8718 11.9514 12.1223 12.2433 12.3922 12.5749 12.6982 12.9847 13.0530 13.1297 13.2593 13.4800 13.6177 13.7265 13.7898 13.8490 13.9200 14.1321 14.2638 14.4229 14.5911 14.6773 14.8231 14.8507 14.9635 14.9915 15.0936 15.1222 15.3984 15.5973 15.7238 15.8018 16.0969 16.2470 16.4361 16.6049 16.8175 16.9460 17.0806 17.3561 17.5680 17.6264 18.1236 18.2824 18.4875 18.6696 18.7146 18.8063 19.1802 19.2155 19.4249 19.7185 19.8778 19.9230 20.1559 20.4630 20.4741 20.7763 21.1065 21.2926 21.3541 21.6520 21.8997 21.9796 22.2340 22.6134 22.9055 23.1420 23.1882 23.2397 23.4442 23.6332 23.9453 24.2746 24.6474 24.8434 24.9700 25.1539 25.2357 25.6561 25.7596 25.9833 26.5489 26.5741 26.8582 26.9705 27.5129 27.6550 27.7993 28.0206 28.1574 28.2662 28.4715 28.7360 28.7903 28.9182 28.9315 29.2917 29.4658 29.5734 29.8539 30.1091 30.1525 30.3595 30.7225 30.8061 31.1462 31.2534 31.5021 31.6797 31.8784 32.2901 32.4232 32.7313 32.8922 33.0259 33.0724 33.4099 33.5448 33.7251 34.0000 34.1549 34.5568 34.6589 34.7983 34.9341 35.0455 35.1549 35.6021 36.0777 36.1842 36.8324 36.9636 37.2630 37.4456 37.5702 37.8450 38.1226 38.3760 38.4986 38.7909 38.9497 39.0026 39.1551 39.4064 39.7419 39.7721 39.9937 40.2549 40.5286 40.6876 40.8302 40.9976 41.1428 41.6248 41.6495 41.8299 41.9889 42.1293 42.2353 42.4644 42.6118 42.7437 42.8039 42.9477 43.1362 43.2645 43.4069 43.5484 43.7329 43.9938 44.1158 44.2846 44.5452 44.6404 44.7620 44.9351 45.1715 45.3869 45.5730 45.8134 45.9746 46.2621 46.2917 46.5273 46.5566 46.8148 47.0347 47.1099 47.3032 47.5387 47.6043 47.7619 47.8999 48.5125 48.6825 49.0873 49.1839 49.2562 49.7287 49.9689 50.1675 50.5970 50.7730 51.0971 51.2853 51.5122 51.6591 52.3463 52.7811 52.8809 53.1028 53.3395 53.4935 53.7687 54.2465 54.9199 55.4024 55.8451 56.3339 56.5974 56.7670 57.6269 58.1271 58.2591 58.6918 59.0021 59.1232 59.7731 59.9311 60.3004 60.7462 61.0157 61.3096 61.6750 61.9689 62.3477 62.5496 62.6465 62.8044 63.0693 63.7219 64.0085 64.3116 64.3855 65.2563 65.4228 66.0599 66.5597 67.1355 67.8576 68.0452 68.4127 68.6471 68.7870 69.6054 70.3705 70.7521 70.7935 71.1620 71.3705 71.7397 72.0248 72.1671 72.4438 72.4920 72.8003 72.9910 73.3033 73.6392 74.0418 74.3450 74.6724 74.7172 75.0517 75.3038 76.0251 76.2897 76.5297 77.0766 77.7393 77.9867 78.0569 78.4370 78.6121 78.8702 79.0203 79.5626 79.5809 79.7125 79.9342 80.0841 80.4850 80.7943 80.9859 81.0985 81.7411 81.8719 81.9465 82.0563 82.2253 82.2841 82.4673 82.6275 82.9181 83.0307 83.4357 83.7452 83.9492 84.1130 84.4709 84.5662 84.7852 84.9859 85.1803 85.3250 85.5330 85.5886 85.6791 85.7696 85.8805 86.2100 86.3171 86.3877 86.5205 86.7861 86.9970 87.1445 87.3921 87.5070 87.8296 88.1666 88.5017 88.5637 88.7047 88.7198 89.0924 89.2330 89.6410 89.7313 89.8622 89.8928 90.2738 90.4613 90.7264 91.0566 91.3510 91.4528 91.6009 91.7634 92.1265 92.5084 92.5412 92.7155 92.8580 93.0445 93.0613 93.2270 93.7339 94.0463 94.0934 94.1993 94.3514 94.5038 94.7169 95.0482 95.2616 95.7092 95.9477 96.0293 96.6335 97.0543 97.2994 97.5965 97.8095 97.9176 98.1359 98.2177 98.3448 98.4479 98.6395 98.9755 99.1240 99.5286 99.6197 99.8211 100.0791 100.1447 100.4946 100.7347 101.0333 101.3881 101.5687 101.6832 102.0075 102.2447 102.3797 102.7323 102.8976 103.1431 103.5785 103.6834 103.8486 103.9672 104.3947 104.5369 104.9292 105.0990 105.1978 105.3865 105.6152 105.6875 106.1842 106.4488 106.7139 107.0333 107.5252 107.5462 107.8205 107.9059 108.0569 108.2021 108.3587 108.4527 109.1050 109.2189 109.4265 109.9629 110.1945 110.2752 110.5435 110.5550 110.9180 111.4234 111.5170 111.6321 112.0514 112.0972 112.2977 112.3500 112.7920 112.9112 113.3108 113.4797 113.5469 113.7786 113.8978 114.3011 114.4463 114.5108 114.5830 114.6347 115.0093 115.4439 115.6133 115.9442 116.0598 116.1961 116.2405 116.4463 116.7153 116.7714 116.9865 117.2318 117.5121 117.5479 117.7112 117.7522 118.0307 118.3192 118.4223 119.0235 119.6026 119.9967 120.1047 120.2406 120.3447 120.6739 121.2374 121.7932 122.1074 122.1983 122.4351 122.7089 122.9781 123.1176 123.7803 124.0689 124.3441 125.3585 125.6116 126.1833 126.6277 126.7087 127.0540 127.3790 127.5465 128.0057 128.1198 128.1799 128.7211 128.9656 129.0628 129.5634 129.7864 130.1248 130.4132 130.6184 130.8652 131.3635 131.5283 131.8903 132.1058 132.4120 132.6186 132.8320 133.0211 133.0964 133.7018 133.7439 134.3138 134.4435 134.7464 134.8574 135.3295 135.4649 136.1195 136.5220 136.5314 137.2113 138.3100 139.1678 139.4353 139.6696 139.9073 140.1418 140.4665 140.5846 141.0062 141.2642 141.4835 141.7153 142.2092 142.4419 142.5268 142.8127 142.9123 142.9777 143.3955 143.5633 143.9866 144.4105 144.5498 144.7623 145.1572 145.2805 145.6817 145.8461 145.9506 146.4813 146.6831 146.7631 147.1506 147.2878 147.5188 147.5707 148.0801 148.2646 148.4166 148.6584 148.8102 148.8368 148.9476 149.1830 149.2646 149.3801 149.4668 149.9859 150.1237 150.6437 150.9074 151.1117 151.5996 151.6966 152.4715 152.8062 152.9336 153.1615 153.3500 153.8137 154.2268 154.3408 154.5987 154.7101 154.8473 155.3062 155.4120 155.6573 155.9487 156.2023 157.0242 157.2437 157.7119 157.8950 158.0840 158.5240 158.7424 159.0399 159.1758 159.8570 160.2535 160.6508 161.3786 162.3090 162.8079 162.9562 164.2587 165.9045 167.3690 167.4421 172.0207 172.0877 174.3824 177.5965 179.4240 180.7872 187.2966 187.4364 187.6550 189.7697 191.8066 193.5959 201.4204 245.8329 258.9489 262.5604 548.9359 626.5700 630.9816 640.2943 640.7454 641.4427 643.7989 646.3834 647.0306 647.1959 651.8592 885.4680 888.0590 895.2085 906.2218 911.3049 -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 S N N N N N 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 -0.013728 -0.210534 -0.456917 -0.378814 -0.219346 -0.415813 0.217865 -0.301070 -0.289292 -0.292920 0.418119 0.374248 -0.008685 0.228139 -0.247989 -0.266138 0.081018 0.107727 0.090642 0.102646 0.099380 0.080999 0.090977 0.096977 0.082145 0.135520 0.140653 0.086743 0.081252 0.080294 0.080643 0.089398 0.113257 0.111076 0.111528 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 S N N N N N 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 16.0137 7.2105 7.4569 7.3788 7.2193 7.4158 5.7821 6.3011 6.2893 6.2929 5.5819 5.6258 6.0087 5.7719 6.2480 6.2661 0.9190 0.8923 0.9094 0.8974 0.9006 0.9190 0.9090 0.9030 0.9179 0.8645 0.8593 0.9133 0.9187 0.9197 0.9194 0.9106 0.8867 0.8889 0.8885 16.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 -0.0137 -0.2105 -0.4569 -0.3788 -0.2193 -0.4158 0.2179 -0.3011 -0.2893 -0.2929 0.4181 0.3742 -0.0087 0.2281 -0.2480 -0.2661 0.0810 0.1077 0.0906 0.1026 0.0994 0.0810 0.0910 0.0970 0.0821 0.1355 0.1407 0.0867 0.0813 0.0803 0.0806 0.0894 0.1133 0.1111 0.1115 2.4096 3.1830 2.9350 3.0025 3.1746 2.9708 3.8867 3.9019 3.8964 3.9020 4.1698 4.2365 3.9017 4.2773 3.9010 3.9756 1.0080 1.0150 1.0135 1.0065 1.0068 1.0128 1.0141 1.0134 1.0099 1.0508 1.0419 0.9992 1.0076 1.0102 1.0106 1.0055 1.0061 1.0094 1.0099 2.4096 3.1830 2.9350 3.0025 3.1746 2.9708 3.8867 3.9019 3.8964 3.9020 4.1698 4.2365 3.9017 4.2773 3.9010 3.9756 1.0080 1.0150 1.0135 1.0065 1.0068 1.0128 1.0141 1.0134 1.0099 1.0508 1.0419 0.9992 1.0076 1.0102 1.0106 1.0055 1.0061 1.0094 1.0099 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.2362 1.0480 0.9549 1.2510 0.9712 1.3671 1.4134 1.4110 1.4877 1.2532 0.9214 0.9801 1.4213 1.4235 0.9483 0.9453 0.9490 0.9886 0.9879 0.9887 0.9919 0.9909 0.9929 0.9878 0.9868 0.9923 0.9424 0.9963 0.9920 0.9921 0.9897 0.9912 0.9712 0.9774 0.9771 0 13 0 15 1 6 1 10 1 25 2 10 2 11 3 10 3 13 4 11 4 12 4 26 5 11 5 13 6 7 6 8 6 9 7 16 7 17 7 18 8 19 8 20 8 21 9 22 9 23 9 24 12 14 12 27 12 28 14 29 14 30 14 31 15 32 15 33 15 34 -0.015012331 -1064.605470979418 8.11015 -8.33641 -0.22626 -22.08997 20.90850 -1.18147 -0.05036 -0.10361 -0.15397 1.21275 3.08256