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:-2.6096,.7203,1.8162;-2.3542,-.2118,.1624;-.8186,-.622,-.2224;3.7066,-.9017,-.0124;-2.9795,-1.687,.0741;3.091,1.2287,-.3192;-2.9022,.5397,-1.1963;5.0987,-.5537,-.0505;-3.9549,1.543,-1.2321;.301,.1611,-.232;5.8395,-1.8129,-.4573;5.5521,-.0295,1.3006;-3.6566,2.6104,-2.2692;1.4527,-.5133,-.1065;2.7991,.0688,-.1598;.1168,1.625,-.422;-2.7384,-2.6358,1.1056;5.2519,.2204,-.8073;-4.0178,1.9899,-.2406;-4.9257,1.0802,-1.4331;-2.7467,.0497,-2.0668;5.501,-2.1793,-1.4263;5.7043,-2.6091,.276;6.9071,-1.6068,-.5331;6.6194,.1929,1.2722;5.3864,-.7714,2.0833;5.0315,.8871,1.5724;-4.4537,3.3536,-2.2888;-2.7211,3.1224,-2.0455;-3.5804,2.1891,-3.2733;1.399,-1.5854,.0318;-.4509,2.0468,.4094;-.4501,1.8223,-1.3327;1.0737,2.1287,-.4833;-1.7071,-2.9904,1.0828;-2.949,-2.2108,2.0885;-3.4063,-3.4747,.9268; 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 1568.9961714092 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 3.720e-05 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.419 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:-2.6096,.7203,1.8162;-2.3542,-.2118,.1624;-.8186,-.622,-.2224;3.7066,-.9017,-.0124;-2.9795,-1.687,.0741;3.091,1.2287,-.3192;-2.9022,.5397,-1.1963;5.0987,-.5537,-.0505;-3.9549,1.543,-1.2321;.301,.1611,-.232;5.8395,-1.8129,-.4573;5.5521,-.0295,1.3006;-3.6566,2.6104,-2.2692;1.4527,-.5133,-.1065;2.7991,.0688,-.1598;.1168,1.625,-.422;-2.7384,-2.6358,1.1056;5.2519,.2204,-.8073;-4.0178,1.9899,-.2406;-4.9257,1.0802,-1.4331;-2.7467,.0497,-2.0668;5.501,-2.1793,-1.4263;5.7043,-2.6091,.276;6.9071,-1.6068,-.5331;6.6194,.1929,1.2722;5.3864,-.7714,2.0833;5.0315,.8871,1.5724;-4.4537,3.3536,-2.2888;-2.7211,3.1224,-2.0455;-3.5804,2.1891,-3.2733;1.399,-1.5854,.0318;-.4509,2.0468,.4094;-.4501,1.8223,-1.3327;1.0737,2.1287,-.4833;-1.7071,-2.9904,1.0828;-2.949,-2.2108,2.0885;-3.4063,-3.4748,.9268; 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:-2.6096,.7203,1.8162;-2.3542,-.2118,.1624;-.8186,-.622,-.2224;3.7066,-.9017,-.0124;-2.9795,-1.687,.0741;3.091,1.2287,-.3192;-2.9022,.5397,-1.1963;5.0987,-.5537,-.0505;-3.9549,1.543,-1.2321;.301,.1611,-.232;5.8395,-1.8129,-.4573;5.5521,-.0295,1.3006;-3.6566,2.6104,-2.2692;1.4527,-.5133,-.1065;2.7991,.0688,-.1598;.1168,1.625,-.422;-2.7384,-2.6358,1.1056;5.2519,.2204,-.8073;-4.0178,1.9899,-.2406;-4.9257,1.0802,-1.4331;-2.7467,.0497,-2.0668;5.501,-2.1793,-1.4263;5.7043,-2.6091,.276;6.9071,-1.6068,-.5331;6.6194,.1929,1.2722;5.3864,-.7714,2.0833;5.0315,.8871,1.5724;-4.4537,3.3536,-2.2888;-2.7211,3.1224,-2.0455;-3.5804,2.1891,-3.2733;1.399,-1.5854,.0318;-.4509,2.0468,.4094;-.4501,1.8223,-1.3327;1.0737,2.1287,-.4833;-1.7071,-2.9904,1.0828;-2.949,-2.2108,2.0885;-3.4063,-3.4747,.9268; -1488.51117306 1568.99617141 -3057.50734447 -5163.01316878 2105.50582431 -2972.30073210 1483.78955904 2.00318213 75.000049719213 75.000049719213 150.000099438426 -107.360360662671 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 -2419.2326 -2103.1581 -524.7476 -524.3884 -524.2738 -522.5628 -393.0718 -283.0284 -282.2286 -281.2408 -281.2156 -280.8407 -279.6784 -279.5834 -279.4909 -279.4007 -279.2824 -217.8183 -184.4034 -162.1266 -161.9694 -161.9672 -134.1548 -134.1288 -134.0886 -33.2111 -33.0840 -31.8667 -30.6614 -28.5124 -25.3646 -24.8007 -24.0695 -23.0717 -22.7688 -22.2939 -21.9955 -21.1078 -20.3344 -19.5873 -18.2511 -17.9851 -17.3589 -16.7886 -16.5258 -16.3228 -15.8199 -15.7704 -15.4586 -15.3620 -15.2419 -15.1057 -14.9016 -14.7150 -13.9170 -13.7620 -13.6649 -13.4613 -13.2293 -13.1488 -13.0332 -12.8809 -12.6360 -12.4951 -12.3360 -12.2310 -11.9512 -11.5931 -11.4155 -10.6481 -10.2528 -9.9224 -9.5512 -9.2579 -8.8929 1.1113 2.6710 3.2914 3.3736 3.4858 3.6400 3.7402 4.0547 4.1695 4.4424 4.4764 4.5456 4.6777 4.7135 4.8350 4.9554 5.0799 5.2877 5.3580 5.4313 5.4869 5.7277 5.8281 6.0238 6.1461 6.2718 6.4732 6.5035 6.5544 6.6457 6.7991 6.9886 7.1020 7.2546 7.4484 7.6000 7.8004 7.8265 8.0245 8.1312 8.2394 8.5143 8.6350 8.7401 8.9127 9.1558 9.2778 9.4476 9.5811 9.7474 9.9650 10.4033 10.4319 10.6557 10.7450 10.9877 11.0506 11.3655 11.4375 11.6585 11.8774 12.0332 12.1719 12.4178 12.6166 12.6588 12.8380 12.9182 13.1091 13.1606 13.3200 13.3907 13.5886 13.6513 13.7322 13.8191 13.9800 14.0848 14.2005 14.2420 14.3309 14.4894 14.5682 14.6615 14.7321 14.8188 14.9598 15.0344 15.0451 15.1494 15.2290 15.3756 15.4925 15.5851 15.7006 15.8231 16.0041 16.1418 16.2109 16.6294 16.7678 17.1087 17.2867 17.2982 17.4267 17.7120 17.7933 18.0111 18.4064 18.5245 18.7319 18.7981 19.1400 19.2282 19.3001 19.6470 19.7450 19.9873 20.4007 20.4647 20.6157 20.7380 21.0249 21.1427 21.5019 21.6200 22.0773 22.1890 22.5584 22.6692 22.9778 23.1510 23.2861 23.5533 23.7768 24.0899 24.3014 24.4610 24.7241 24.8876 25.0522 25.2379 25.4485 25.6420 25.8406 26.1233 26.3356 26.4319 26.4480 26.6977 26.8255 27.1576 27.2831 27.3681 27.5223 27.6942 27.8257 27.9675 28.1356 28.3629 28.4614 28.5786 28.7498 28.8102 28.9546 29.1384 29.3904 29.5248 29.7348 29.9428 30.3127 30.4191 30.5400 30.6924 30.8755 30.9331 31.2354 31.4936 31.6213 31.7708 31.8490 32.0951 32.4946 32.6231 32.6420 33.1088 33.1729 33.4203 33.4953 33.8139 34.3004 34.3478 34.4608 34.7650 34.8633 35.0973 35.3455 35.5877 35.7374 36.0967 36.2667 36.3809 36.7897 36.8534 36.9294 37.2717 37.5804 37.7023 37.8823 38.1673 38.4574 38.7280 38.9631 39.1203 39.4003 39.4803 39.9210 40.0228 40.1305 40.2828 40.6663 40.7737 40.8235 40.9287 41.0743 41.1928 41.3489 41.4629 41.6371 41.7817 41.9114 41.9784 42.1180 42.2138 42.2492 42.4962 42.6123 42.7164 42.8897 43.0439 43.0833 43.4894 43.5420 43.6735 43.8733 44.1832 44.2622 44.3416 44.5194 44.6450 44.9166 45.1924 45.3184 45.5580 45.6099 45.7269 45.9913 46.1699 46.4264 46.5536 46.6159 46.7884 46.9922 47.2901 47.6341 47.7161 48.0055 48.1787 48.2703 48.6697 48.9627 49.2178 49.3498 49.6262 50.1992 50.4487 50.7393 50.9466 51.1133 51.7617 52.2780 52.5056 53.1933 53.2590 53.5262 54.0728 54.1460 54.5646 54.9276 55.5521 55.7645 55.8693 56.5033 56.5853 56.7764 57.1209 57.2154 57.5771 57.7628 58.0999 58.4192 58.7237 59.0246 59.1710 59.5627 59.8621 60.0794 60.2568 60.5830 60.9278 61.3904 61.4972 61.9572 62.1373 62.2863 62.8124 63.1044 63.3047 63.5121 64.0485 64.2559 64.6234 64.7408 65.3762 66.2178 66.2606 66.4855 66.9878 67.8442 68.5073 68.8290 69.0015 69.6144 69.6903 70.1766 70.3151 70.5748 70.6868 70.9205 70.9854 71.2995 71.6306 71.6702 71.9314 72.0771 72.2181 72.4764 72.5659 72.8333 73.5074 73.9149 74.4931 74.5227 74.8113 74.9998 75.0996 75.5696 76.2035 76.3506 76.6651 77.1121 77.3580 77.7333 77.8198 78.3552 78.5288 78.6573 78.8146 78.9017 79.0049 79.1304 79.2434 79.4153 79.7090 79.8998 80.2579 80.5121 80.6150 80.7262 80.8378 81.1817 81.3730 81.4428 81.5744 81.7058 81.7604 82.2688 82.3503 82.7362 82.9868 83.0674 83.1805 83.4502 83.7716 83.8616 84.0802 84.3458 84.4584 84.6708 84.7270 85.0205 85.1431 85.2445 85.4231 85.4402 85.5628 85.7931 85.9866 86.2236 86.7030 87.0073 87.0249 87.2105 87.3564 87.8241 87.9259 88.0884 88.2004 88.2634 88.6212 88.7463 88.8611 88.9585 89.2320 89.7068 89.7708 90.0245 90.1729 90.5778 90.7883 90.9231 91.3055 91.5161 91.9108 92.0714 92.4521 92.8197 93.0280 93.2220 93.3855 93.4654 93.7363 93.7647 93.8424 94.0535 94.4294 94.7927 95.3798 95.4355 95.8428 95.8740 96.3731 96.5507 96.7865 97.1683 97.2028 97.4668 97.5495 97.7628 97.9079 98.2139 98.4214 98.5430 98.6553 98.8569 99.0949 99.5126 99.6140 99.6896 100.0438 100.2116 100.4589 100.7458 100.8217 100.9017 101.1693 101.1951 101.4820 101.5898 101.7445 102.0284 102.2625 102.4735 102.7918 103.0955 103.4027 103.7152 104.0359 104.5874 104.7535 104.8718 105.4721 105.4943 105.8685 106.0020 106.5455 106.8871 106.9110 107.1055 107.3826 107.4963 107.6727 107.7698 108.1204 108.3035 108.4698 108.7604 108.9933 109.3596 109.5857 110.0670 110.2472 110.4671 110.6260 110.9481 111.1453 111.3022 111.4735 111.6346 111.8031 112.2305 112.2668 112.4441 112.5199 112.8355 112.9732 113.1428 113.2325 113.5368 113.7510 113.8563 114.1885 114.3006 114.4217 114.6672 114.7876 115.2256 115.2627 115.3407 115.6313 115.7340 116.2052 116.4524 116.5905 116.7346 117.1400 117.1905 117.5128 117.8568 118.0776 118.2646 118.8525 118.9172 119.1234 119.3812 119.6111 120.0146 120.3889 120.5670 120.6976 120.8280 121.3762 121.4724 121.6146 122.1846 122.5817 123.1914 123.6512 124.3995 124.7745 124.9866 125.4302 125.5201 125.7178 125.9728 126.4403 126.6643 126.8761 126.9576 127.7931 127.9593 128.4285 128.7049 128.8522 129.3237 130.2500 130.6097 131.0334 131.5812 131.6332 131.9904 132.5374 132.6197 132.7299 132.7846 133.6000 133.8981 133.9030 134.2820 134.4317 134.4932 135.6663 135.9040 136.2054 136.3657 136.7613 136.8983 137.0281 137.2921 138.1516 138.5789 138.7787 139.2106 139.2646 139.6833 140.4683 140.6785 141.4343 141.9625 142.1832 142.4305 142.5039 142.9137 143.4316 143.7411 143.9430 144.0150 144.3734 145.0071 145.0835 145.2779 145.5127 145.6013 145.9027 146.6499 146.7220 146.9333 147.0818 147.3768 147.4436 147.6785 147.7874 148.0005 148.3115 148.4443 148.5173 148.7937 148.8393 149.2189 149.3322 149.5117 149.9160 150.0719 150.6644 151.1020 151.4672 151.9177 152.2797 152.3537 152.5937 152.6488 152.8749 153.0523 153.2660 153.4637 153.5892 154.1779 154.6097 154.7432 155.0980 155.5309 155.6773 155.9632 156.2297 156.5045 157.3202 157.3796 157.5072 157.7779 158.2529 158.6426 158.7113 159.0883 159.2445 160.5203 161.0533 162.1812 163.1422 163.9179 165.4993 166.6283 167.1988 168.1440 168.7505 169.4642 170.5405 172.5813 172.9910 173.3091 175.0835 177.4184 177.9006 179.1409 179.3401 180.2200 181.6221 182.4239 183.2963 183.7905 185.6486 186.4287 186.8089 187.1342 187.5129 188.0261 188.5202 188.6944 190.4323 190.7799 191.3857 192.8983 193.6547 194.5627 196.7289 197.1366 199.2759 199.5900 200.1574 202.5476 205.7837 207.4664 216.2144 227.0983 228.9570 246.9599 248.0587 259.8430 446.5528 522.0027 621.3154 631.7073 637.2253 638.7466 642.6086 642.9368 645.6928 645.7591 648.2016 648.5933 895.0474 1199.3604 1200.8444 1206.5133 1213.0938 -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 -0.387339 0.647348 -0.302235 -0.276673 -0.327739 -0.412277 -0.258274 0.146275 -0.020297 0.233391 -0.227630 -0.259396 -0.238403 -0.283584 0.449257 -0.250801 -0.123806 0.058235 0.090532 0.090689 0.126359 0.089640 0.081477 0.075925 0.079354 0.082163 0.104588 0.087325 0.083949 0.071764 0.106590 0.111378 0.088372 0.131332 0.111596 0.106187 0.114732 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 16.3873 14.3527 8.3022 8.2767 8.3277 8.4123 7.2583 5.8537 6.0203 5.7666 6.2276 6.2594 6.2384 6.2836 5.5507 6.2508 6.1238 0.9418 0.9095 0.9093 0.8736 0.9104 0.9185 0.9241 0.9206 0.9178 0.8954 0.9127 0.9161 0.9282 0.8934 0.8886 0.9116 0.8687 0.8884 0.8938 0.8853 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 -0.3873 0.6473 -0.3022 -0.2767 -0.3277 -0.4123 -0.2583 0.1463 -0.0203 0.2334 -0.2276 -0.2594 -0.2384 -0.2836 0.4493 -0.2508 -0.1238 0.0582 0.0905 0.0907 0.1264 0.0896 0.0815 0.0759 0.0794 0.0822 0.1046 0.0873 0.0839 0.0718 0.1066 0.1114 0.0884 0.1313 0.1116 0.1062 0.1147 2.0431 5.4893 2.1513 2.1343 2.1202 2.0847 3.0805 3.8567 3.8590 3.7547 3.9251 3.9090 3.9372 3.8949 4.1700 3.8801 3.8724 1.0244 1.0289 0.9939 1.0436 1.0113 1.0096 1.0084 1.0090 1.0085 1.0175 1.0120 1.0050 1.0031 1.0377 1.0220 1.0123 1.0448 0.9902 1.0060 0.9900 2.0431 5.4893 2.1513 2.1343 2.1202 2.0847 3.0805 3.8567 3.8590 3.7547 3.9251 3.9090 3.9372 3.8949 4.1700 3.8801 3.8724 1.0244 1.0289 0.9939 1.0436 1.0113 1.0096 1.0084 1.0090 1.0085 1.0175 1.0120 1.0050 1.0031 1.0377 1.0220 1.0123 1.0448 0.9902 1.0060 0.9900 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8992 1.0510 1.2023 1.1608 1.0271 0.8704 1.1618 0.9039 1.9007 0.9059 0.9730 0.9602 0.9566 1.0023 0.9501 0.9840 0.9897 1.7229 0.9287 0.9929 0.9856 0.9897 0.9866 0.9860 0.9888 0.9921 0.9923 0.9930 1.0709 0.9991 0.9674 0.9776 0.9821 0.9819 0.9706 0.9800 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 -0.015835861 -1488.527008923236 13.46383 -13.83322 -0.36939 1.71973 -2.43969 -0.71996 -6.16145 5.18587 -0.97558 1.26749 3.22171