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 34 35 36 S P O O O O 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 H 1 2 3 3 3 3 4 5 5 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 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5178,-1.7601,-1.3686;-2.0853,-.2662,-.2492;-1.0513,-.5196,.9771;3.3461,.62,.3074;-1.3145,.9604,-.9555;3.1249,-1.6002,.4979;-3.3789,.388,.5205;4.768,.5188,.1419;-3.3623,1.5617,1.3774;.221,-1.0258,.8126;5.3411,1.8511,.5835;5.1076,.1938,-1.3018;-4.0338,2.7659,.7392;1.2121,-.1533,.6064;2.6355,-.4995,.4711;.278,-2.5024,.96;-1.6979,1.3721,-2.2589;5.1475,-.2754,.7901;-2.3284,1.8005,1.6262;-3.8458,1.3135,2.3249;-4.2414,-.1246,.442;4.9641,2.6696,-.0312;6.427,1.8368,.4909;5.0975,2.0645,1.6241;4.7094,.9526,-1.977;4.7156,-.7777,-1.598;6.1901,.1668,-1.4309;-4.0331,3.6151,1.4233;-3.5111,3.065,-.1689;-5.0704,2.552,.4769;.9677,.8979,.5375;-.1767,-2.7937,1.9086;1.2932,-2.877,.9184;-.3119,-2.9687,.1679;-1.0218,2.1733,-2.5481;-1.6147,.5509,-2.9716;-2.7231,1.7489,-2.275; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1593.2260250955 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 4.395e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.416 sec 16 15 8 8 8 8 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5178,-1.7601,-1.3686;-2.0853,-.2662,-.2492;-1.0513,-.5196,.9771;3.3461,.62,.3074;-1.3145,.9604,-.9555;3.1249,-1.6002,.4979;-3.3789,.388,.5205;4.768,.5188,.1419;-3.3623,1.5617,1.3774;.221,-1.0258,.8126;5.3411,1.8511,.5835;5.1076,.1938,-1.3018;-4.0338,2.7659,.7392;1.2121,-.1533,.6064;2.6355,-.4995,.4711;.278,-2.5024,.96;-1.6979,1.3721,-2.2589;5.1475,-.2754,.7901;-2.3284,1.8005,1.6262;-3.8458,1.3135,2.3249;-4.2414,-.1246,.442;4.9641,2.6696,-.0312;6.427,1.8368,.4909;5.0975,2.0645,1.6241;4.7094,.9525,-1.977;4.7156,-.7777,-1.598;6.1901,.1668,-1.4309;-4.0331,3.6151,1.4233;-3.5111,3.065,-.1689;-5.0704,2.552,.4769;.9677,.8979,.5375;-.1767,-2.7937,1.9086;1.2932,-2.877,.9184;-.3119,-2.9687,.1679;-1.0218,2.1733,-2.5481;-1.6147,.5509,-2.9716;-2.7231,1.7489,-2.275; 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 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.5178,-1.7601,-1.3686;-2.0853,-.2662,-.2492;-1.0513,-.5196,.9771;3.3461,.62,.3074;-1.3145,.9604,-.9555;3.1249,-1.6002,.4979;-3.3789,.388,.5205;4.768,.5188,.1419;-3.3623,1.5617,1.3774;.221,-1.0258,.8126;5.3411,1.8511,.5835;5.1076,.1938,-1.3018;-4.0338,2.7659,.7392;1.2121,-.1533,.6064;2.6355,-.4995,.4711;.278,-2.5024,.96;-1.6979,1.3721,-2.2589;5.1475,-.2754,.7901;-2.3284,1.8005,1.6262;-3.8458,1.3135,2.3249;-4.2414,-.1246,.442;4.9641,2.6696,-.0312;6.427,1.8368,.4909;5.0975,2.0645,1.6241;4.7094,.9526,-1.977;4.7156,-.7777,-1.598;6.1901,.1668,-1.4309;-4.0331,3.6151,1.4233;-3.5111,3.065,-.1689;-5.0704,2.552,.4769;.9677,.8979,.5375;-.1767,-2.7937,1.9086;1.2932,-2.877,.9184;-.3119,-2.9687,.1679;-1.0218,2.1733,-2.5481;-1.6147,.5509,-2.9716;-2.7231,1.7489,-2.275; -1488.51223229 1593.22602510 -3081.73825738 -5211.58858003 2129.85032265 -2972.31107320 1483.79884091 2.00317657 74.999996663566 74.999996663566 149.999993327132 -107.359327504437 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.1280 -2103.0664 -524.5908 -524.3745 -524.3233 -522.6133 -392.9714 -283.0633 -282.0892 -281.2748 -281.2471 -280.9752 -279.6946 -279.6720 -279.4322 -279.3468 -279.3252 -217.7133 -184.3093 -162.0236 -161.8651 -161.8597 -134.0565 -134.0388 -133.9957 -33.2600 -33.0011 -31.8058 -30.7208 -28.4486 -25.3258 -24.8019 -24.1019 -22.9875 -22.7184 -22.2596 -22.0358 -20.8587 -20.3518 -19.8229 -18.2947 -17.9494 -17.2804 -16.8047 -16.6417 -16.3368 -15.8325 -15.7212 -15.5403 -15.4304 -15.2102 -14.8994 -14.8168 -14.3780 -14.3053 -13.8015 -13.6405 -13.4917 -13.2739 -13.2632 -12.9814 -12.9091 -12.6567 -12.3652 -12.3624 -12.1468 -11.7188 -11.6071 -11.2957 -10.6851 -10.3217 -9.9759 -9.5931 -9.1731 -8.9090 1.0673 2.7104 3.2749 3.3907 3.5452 3.6321 3.8117 3.9437 4.1680 4.3978 4.4667 4.6048 4.6901 4.7124 4.9153 4.9571 5.2365 5.2798 5.3250 5.4267 5.5329 5.6779 5.7376 5.9607 6.0586 6.1363 6.2965 6.4739 6.4857 6.6028 6.7354 6.9531 7.2139 7.3377 7.4649 7.5804 7.7723 8.0055 8.0571 8.1083 8.4578 8.6307 8.6914 8.8780 9.0612 9.1689 9.2746 9.4131 9.6582 9.8459 10.0197 10.0712 10.4351 10.5908 10.7729 11.0279 11.0845 11.2083 11.3271 11.5917 11.7863 11.9676 12.1681 12.2283 12.3347 12.6883 12.7961 12.9577 13.1582 13.2250 13.4235 13.4825 13.5752 13.7252 13.7806 13.8632 13.9678 14.0368 14.1024 14.2094 14.3186 14.3945 14.5398 14.5868 14.7056 14.7531 14.8941 14.9275 15.0329 15.1492 15.2623 15.3434 15.4676 15.6279 15.6788 15.7416 16.0267 16.2146 16.3132 16.4019 16.7918 16.8379 17.0397 17.2488 17.3725 17.4806 17.7697 17.9806 18.2943 18.6097 18.6938 18.7425 18.9113 19.1072 19.2364 19.6989 19.8513 19.9261 20.0279 20.4110 20.6655 20.8754 20.9461 21.3071 21.3931 21.8270 21.9480 22.4759 22.6868 22.7507 22.8730 23.0880 23.4346 23.8144 23.9101 24.0663 24.3195 24.4237 24.8143 24.9612 25.1098 25.2329 25.6213 25.8088 26.0237 26.2343 26.3175 26.6689 26.8484 26.9532 27.0439 27.2142 27.4064 27.5736 27.6692 27.7354 27.8787 27.9675 28.1305 28.3051 28.4644 28.4802 28.6203 28.7990 28.9827 29.1259 29.4645 29.6263 29.7876 29.9531 29.9846 30.3492 30.6355 30.7228 30.9121 30.9890 31.2566 31.4895 31.6311 31.9946 32.0351 32.1921 32.4815 32.5943 32.6907 33.1657 33.2095 33.2429 33.5878 33.7436 34.0428 34.5600 34.6229 34.8986 35.0549 35.1717 35.2558 35.4165 35.5478 35.7648 36.0973 36.4346 36.6707 36.8553 37.1189 37.3188 37.4532 37.5474 37.9900 38.4132 38.5665 38.7193 39.0417 39.1268 39.2971 39.5084 39.8358 40.0580 40.0857 40.3419 40.4674 40.7047 40.7642 40.8186 41.0855 41.3168 41.4047 41.5410 41.7095 41.7665 41.8368 41.9221 42.0629 42.2190 42.2781 42.5408 42.5963 42.8160 42.8510 42.9049 43.3157 43.4081 43.6787 43.9258 43.9753 44.1047 44.2333 44.3660 44.4559 44.5717 44.8669 45.0290 45.1988 45.3195 45.4028 45.6613 46.0187 46.1349 46.2526 46.4779 46.6171 46.8662 46.9292 46.9892 47.2242 47.5140 47.7727 48.0731 48.4633 48.7336 48.9869 49.1567 49.2841 49.7425 49.8795 50.4714 50.8456 51.0036 51.3021 51.6331 52.3535 52.4794 52.8486 53.3136 53.4406 54.0268 54.2731 54.6251 54.8560 55.2809 55.3077 55.8065 55.8847 56.2807 56.5505 56.8921 57.3783 57.5860 57.6524 58.1262 58.4134 58.6450 58.8378 59.0949 59.3001 59.6879 60.0862 60.7679 60.8733 61.1209 61.4134 61.6635 62.1792 62.4585 62.7198 62.9983 63.2334 63.3708 64.2263 64.2765 64.4375 64.7567 64.9398 65.4004 65.8994 66.3932 66.7965 67.0376 67.3671 67.8253 68.3320 68.7786 69.1895 69.2943 69.7432 70.2001 70.4277 70.5762 70.7809 71.0783 71.3194 71.6023 71.6796 71.9129 72.0152 72.2251 72.3472 72.8449 73.2654 73.4523 73.6942 74.0605 74.3628 74.3770 74.7979 74.8898 75.0907 75.6447 76.0825 76.3661 76.8389 77.0401 77.4116 77.7750 78.2130 78.3082 78.6108 78.7704 78.8707 78.9990 79.1946 79.2913 79.4026 79.6828 79.7184 79.8580 80.1651 80.5375 80.7072 80.8476 80.9062 81.0697 81.2103 81.3992 81.6822 82.1243 82.2287 82.2842 82.6484 82.7519 83.0051 83.2553 83.3077 83.6713 83.7499 84.0015 84.4615 84.6130 84.6835 85.0502 85.0592 85.1875 85.2552 85.3421 85.8328 86.1651 86.3421 86.3780 86.5913 86.8268 86.9463 87.1434 87.3004 87.4732 87.7732 87.9772 88.0267 88.2859 88.3973 88.5810 88.6932 89.0267 89.1503 89.1819 89.7282 89.9341 90.1261 90.3669 90.6866 90.8293 91.2052 91.3821 91.4457 91.7614 92.2549 92.6244 92.7902 93.0610 93.1171 93.2834 93.6280 93.7722 93.8885 94.0973 94.4140 94.6684 95.2664 95.3394 95.5586 95.6056 96.1258 96.2351 96.7136 96.8635 96.9331 97.1703 97.4776 97.5612 97.6930 97.7386 97.9643 98.1414 98.2559 98.4056 98.6089 98.9735 99.1303 99.4447 99.7293 99.9640 100.1250 100.2704 100.6048 100.7995 100.8885 101.0827 101.2727 101.3201 101.6969 101.8550 102.0356 102.0745 102.4148 102.6743 102.9198 103.1939 103.7173 103.7949 104.2121 104.8031 105.3061 105.4909 105.6354 105.8542 105.9800 106.2639 106.4242 106.7276 107.2647 107.4051 107.5235 107.5757 107.9903 108.0723 108.5653 108.7012 108.8287 109.2263 109.2824 109.4899 109.5776 109.9778 110.1355 110.5385 110.6329 111.2277 111.2446 111.6408 111.6569 111.7630 111.9893 112.1269 112.6552 112.8288 112.9828 113.1247 113.1433 113.3616 113.5896 113.6757 113.8619 114.1794 114.3252 114.3958 114.6701 114.7561 114.9026 115.0451 115.0885 115.2455 115.5150 115.6761 115.9617 116.1337 116.5024 117.1615 117.2745 117.4642 117.6789 117.8874 118.3032 118.7317 118.9542 119.1057 119.5505 119.6785 120.0642 120.2961 120.7097 120.7833 120.9197 121.1700 121.3354 121.9504 122.0821 122.9687 123.1753 123.2004 123.2950 124.6765 124.8350 125.2203 125.4666 125.6047 126.3614 126.5139 126.7689 126.7922 127.2160 127.6254 127.8491 127.8908 128.3554 128.5107 129.0905 130.2012 130.3728 130.5206 131.1515 131.4237 131.8411 132.3108 132.5115 132.6888 132.8617 133.1970 133.5262 133.6974 134.1850 134.2797 134.5668 134.6394 135.8112 136.1461 136.3207 136.6590 136.9719 137.4053 137.7094 138.1241 138.8330 138.9381 139.5718 139.6816 140.1627 140.4932 140.5925 141.1420 141.8938 141.9502 142.1296 142.3833 143.0241 143.3900 143.5025 143.9295 144.1700 144.5962 144.7418 144.8241 145.2041 145.3459 145.4790 145.9274 146.0059 146.7820 146.9112 146.9802 147.0995 147.2847 147.4000 147.7683 147.9345 148.1686 148.3712 148.4330 148.5946 148.7531 149.2490 149.3879 149.4094 149.8796 150.1526 150.6981 151.0965 151.5506 151.9876 152.0094 152.3765 152.4897 152.7931 152.9307 153.1234 153.3488 153.4930 153.6366 154.0998 154.7842 154.9237 155.2463 155.2658 155.6184 155.9422 156.2956 156.6201 156.7564 157.2952 157.3683 157.6266 158.1854 158.3596 158.5411 158.6889 158.9884 159.9482 161.7062 162.2199 162.5874 164.0134 165.5875 166.8783 167.1302 168.0237 168.9722 170.3738 171.5650 172.4222 173.0858 173.3596 174.6558 177.2910 177.8186 178.9571 179.1448 179.7367 181.0179 182.6208 183.2018 184.3186 186.0720 186.2644 186.5610 187.2776 187.4238 187.5397 188.4415 189.2450 189.9893 191.3737 192.8566 193.6363 193.9161 194.7883 196.1559 196.7095 198.5673 199.1759 199.3448 203.1326 205.8034 207.4088 216.2856 227.4825 228.9420 246.9335 247.3757 259.9254 446.9000 525.4105 621.7382 631.7189 636.8780 638.9633 642.2259 643.0019 645.6627 645.7384 647.8536 648.4675 895.0833 1199.2558 1201.2292 1205.7152 1212.8817 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 S P O O O O 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 H -0.394341 0.606445 -0.332861 -0.275070 -0.320108 -0.401910 -0.241017 0.140996 -0.028400 0.243639 -0.227693 -0.258098 -0.227947 -0.264751 0.447004 -0.218177 -0.118316 0.060781 0.083329 0.085892 0.144256 0.081175 0.076136 0.090331 0.081491 0.105181 0.079818 0.083946 0.075073 0.075220 0.108146 0.090660 0.116808 0.101019 0.116401 0.120209 0.094730 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 S P O O O O 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 H 16.3943 14.3936 8.3329 8.2751 8.3201 8.4019 7.2410 5.8590 6.0284 5.7564 6.2277 6.2581 6.2279 6.2648 5.5530 6.2182 6.1183 0.9392 0.9167 0.9141 0.8557 0.9188 0.9239 0.9097 0.9185 0.8948 0.9202 0.9161 0.9249 0.9248 0.8919 0.9093 0.8832 0.8990 0.8836 0.8798 0.9053 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 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 -0.3943 0.6064 -0.3329 -0.2751 -0.3201 -0.4019 -0.2410 0.1410 -0.0284 0.2436 -0.2277 -0.2581 -0.2279 -0.2648 0.4470 -0.2182 -0.1183 0.0608 0.0833 0.0859 0.1443 0.0812 0.0761 0.0903 0.0815 0.1052 0.0798 0.0839 0.0751 0.0752 0.1081 0.0907 0.1168 0.1010 0.1164 0.1202 0.0947 2.0664 5.5360 2.1087 2.1362 2.0537 2.0968 3.0734 3.8588 3.9052 3.7070 3.9257 3.9088 3.9300 3.9609 4.1669 3.9453 3.8696 1.0239 1.0121 0.9992 1.0400 1.0097 1.0083 1.0113 1.0085 1.0166 1.0092 1.0130 1.0050 1.0058 1.0391 1.0048 1.0335 1.0196 0.9895 1.0078 0.9904 2.0664 5.5360 2.1087 2.1362 2.0537 2.0968 3.0734 3.8588 3.9052 3.7070 3.9257 3.9088 3.9300 3.9609 4.1669 3.9453 3.8696 1.0239 1.0121 0.9992 1.0400 1.0097 1.0083 1.0113 1.0085 1.0166 1.0092 1.0130 1.0050 1.0058 1.0391 1.0048 1.0335 1.0196 0.9895 1.0078 0.9904 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.9477 1.0974 1.1066 1.2153 0.8580 0.8704 1.1664 0.8980 1.9205 0.8837 0.9707 0.9612 0.9568 1.0024 0.9516 0.9999 0.9905 1.7711 0.9683 0.9851 0.9895 0.9931 0.9855 0.9888 0.9870 0.9930 0.9903 0.9905 1.0576 0.9880 0.9778 0.9898 0.9592 0.9794 0.9761 0.9789 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016289102 -1488.528521387482 11.34936 -11.82661 -0.47725 15.10792 -13.39284 1.71507 0.38981 -0.07817 0.31164 1.80731 4.59381