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:-1.8526,.1204,2.3213;-2.1092,.0467,.4241;-1.0263,-.8624,-.4016;3.1756,-.2424,.0721;-3.4344,-.6748,-.1229;2.8636,1.5256,-1.2618;-2.1214,1.5104,-.3156;4.5849,.0222,.1782;-2.3809,1.7514,-1.7261;.328,-.7809,-.1563;5.3205,-.5166,-1.0358;5.0397,-.6347,1.4661;-3.818,2.1451,-2.0221;.9949,.2355,-.7141;2.4269,.5709,-.6703;.7993,-1.911,.6861;-3.745,-2.0029,.2749;4.7375,1.1023,.2443;-2.1156,.8516,-2.2823;-1.6953,2.5292,-2.0701;-2.1636,2.3024,.3052;4.9954,-.0287,-1.9529;5.1715,-1.5926,-1.1387;6.3908,-.3371,-.9283;6.0999,-.4395,1.6269;4.9027,-1.7167,1.432;4.494,-.2465,2.3258;-3.948,2.3417,-3.0868;-4.5065,1.3527,-1.734;-4.0991,3.0511,-1.4837;.4299,.942,-1.3075;.3659,-1.8132,1.6842;1.8768,-1.9546,.7724;.4372,-2.8516,.2673;-3.6339,-2.1278,1.3538;-4.782,-2.1837,.0019;-3.1099,-2.727,-.2378; 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 1608.0229290771 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 5.035e-05 Time for diagonalization 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.418 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:-1.8526,.1204,2.3213;-2.1092,.0467,.4241;-1.0263,-.8624,-.4016;3.1756,-.2424,.0721;-3.4344,-.6748,-.1229;2.8636,1.5256,-1.2618;-2.1214,1.5104,-.3156;4.5849,.0222,.1782;-2.3809,1.7514,-1.7261;.328,-.7809,-.1563;5.3205,-.5166,-1.0358;5.0397,-.6347,1.4661;-3.818,2.1451,-2.0221;.9949,.2355,-.7141;2.4269,.5709,-.6703;.7993,-1.911,.6861;-3.745,-2.0029,.2749;4.7375,1.1023,.2443;-2.1156,.8516,-2.2823;-1.6953,2.5292,-2.0701;-2.1636,2.3024,.3052;4.9954,-.0287,-1.9529;5.1715,-1.5926,-1.1387;6.3908,-.3371,-.9283;6.0999,-.4395,1.6269;4.9027,-1.7167,1.432;4.494,-.2465,2.3258;-3.948,2.3417,-3.0868;-4.5065,1.3527,-1.734;-4.0991,3.0511,-1.4837;.4299,.942,-1.3075;.3659,-1.8132,1.6842;1.8768,-1.9546,.7724;.4372,-2.8516,.2673;-3.6339,-2.1278,1.3538;-4.782,-2.1837,.0019;-3.1099,-2.727,-.2378; 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:-1.8526,.1204,2.3213;-2.1092,.0467,.4241;-1.0263,-.8624,-.4016;3.1756,-.2424,.0721;-3.4344,-.6748,-.1229;2.8636,1.5256,-1.2618;-2.1214,1.5104,-.3156;4.5849,.0222,.1782;-2.3809,1.7514,-1.7261;.328,-.7809,-.1563;5.3205,-.5166,-1.0358;5.0397,-.6347,1.4661;-3.818,2.1451,-2.0221;.9949,.2355,-.7141;2.4269,.5709,-.6703;.7993,-1.911,.6861;-3.745,-2.0029,.2749;4.7375,1.1023,.2443;-2.1156,.8516,-2.2823;-1.6953,2.5292,-2.0701;-2.1636,2.3024,.3052;4.9954,-.0287,-1.9529;5.1715,-1.5926,-1.1387;6.3908,-.3371,-.9283;6.0999,-.4395,1.6269;4.9027,-1.7167,1.432;4.494,-.2465,2.3258;-3.948,2.3417,-3.0868;-4.5065,1.3527,-1.734;-4.0991,3.0511,-1.4837;.4299,.942,-1.3075;.3659,-1.8132,1.6842;1.8768,-1.9546,.7724;.4372,-2.8516,.2673;-3.6339,-2.1278,1.3538;-4.782,-2.1837,.0019;-3.1099,-2.727,-.2378; -1488.51038879 1608.02292908 -3096.53331787 -5241.00913179 2144.47581392 -2972.30286339 1483.79247459 2.00317963 74.999954326987 74.999954326987 149.999908653973 -107.357603742445 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 -2419.1351 -2103.0577 -524.5886 -524.4197 -524.3937 -522.6271 -392.9778 -283.1092 -282.1705 -281.3666 -281.2553 -280.9265 -279.7833 -279.6030 -279.5463 -279.4985 -279.3917 -217.7192 -184.3045 -162.0288 -161.8706 -161.8669 -134.0516 -134.0339 -133.9896 -33.3480 -33.0027 -31.8275 -30.7652 -28.4428 -25.4125 -24.7521 -24.0903 -22.9574 -22.8693 -22.2525 -22.1043 -20.8403 -20.3088 -19.8476 -18.5037 -18.0692 -17.3656 -17.2058 -16.3475 -16.2691 -15.9232 -15.8458 -15.6289 -15.3941 -15.1851 -14.9389 -14.8012 -14.2944 -14.2280 -13.9651 -13.6888 -13.6266 -13.3063 -13.2188 -13.0840 -12.9752 -12.5349 -12.4271 -12.3281 -12.1513 -11.7005 -11.6298 -11.4089 -10.7659 -10.2802 -10.0832 -9.7199 -9.1017 -8.9537 1.0095 2.8130 3.1324 3.4007 3.6218 3.6460 3.8109 3.9326 4.0720 4.2302 4.3867 4.4403 4.6697 4.7609 4.8506 5.0022 5.0895 5.2349 5.3728 5.5035 5.5974 5.7856 5.8482 5.9687 6.0728 6.0982 6.2461 6.3740 6.4643 6.4969 6.6918 6.9000 7.0585 7.2025 7.3618 7.5195 7.7608 7.8704 8.1036 8.2256 8.3708 8.5575 8.7318 8.8460 9.1277 9.2345 9.3302 9.3657 9.7834 9.8556 10.0962 10.1982 10.5062 10.5605 10.9527 11.0190 11.2010 11.3199 11.4746 11.6537 11.8096 12.1743 12.2933 12.3903 12.4323 12.5716 12.7239 12.8817 13.0079 13.0603 13.3259 13.4164 13.5083 13.6218 13.7917 13.9992 14.0303 14.1277 14.1898 14.2859 14.3505 14.4893 14.6005 14.6433 14.7279 14.7966 14.8404 14.9647 15.0422 15.1430 15.2908 15.3714 15.5301 15.7099 15.8742 15.9623 16.0526 16.3977 16.5411 16.6690 16.7189 16.8944 17.1136 17.2470 17.6770 17.8272 18.2034 18.2155 18.4573 18.6743 18.8120 19.0636 19.2122 19.2321 19.4730 19.5432 19.7704 19.9496 20.0677 20.4624 20.6134 20.8394 20.9203 21.3010 21.6484 22.0127 22.1158 22.2488 22.4433 22.6118 22.8997 23.1060 23.5172 23.7402 24.0448 24.2716 24.3606 24.5355 24.7936 25.0962 25.1593 25.2568 25.3474 25.7660 25.9672 26.1169 26.2909 26.5655 26.6225 26.9016 27.0821 27.2594 27.3326 27.5302 27.7798 27.9062 27.9884 28.0920 28.2002 28.3324 28.5128 28.5823 28.7650 28.9220 29.1409 29.2641 29.5062 29.6935 29.8313 29.9843 30.2157 30.4052 30.8210 31.0402 31.1598 31.3320 31.4088 31.5455 31.6880 32.1232 32.2573 32.3936 32.5582 32.8406 33.0079 33.1504 33.3059 33.4253 33.6133 33.9522 34.1939 34.6507 34.7464 34.8705 35.2436 35.2673 35.5391 35.6412 35.9536 36.2961 36.4022 36.5743 36.7440 37.0580 37.2665 37.3598 37.5386 37.6092 37.8751 38.1361 38.4673 38.6272 38.9093 39.3033 39.4850 39.6661 39.9278 40.0467 40.3144 40.4553 40.4918 40.7730 40.8024 40.9453 41.1663 41.2331 41.3572 41.5372 41.7312 41.7887 42.0433 42.0790 42.1361 42.3434 42.4337 42.6837 42.7091 42.8940 43.1371 43.2180 43.3318 43.5894 43.6457 43.8378 44.0002 44.2331 44.3199 44.4154 44.5470 44.7391 44.8946 45.1199 45.2257 45.3287 45.7148 45.8314 45.9851 46.2003 46.3542 46.5692 46.8823 46.9524 47.2640 47.4119 47.4575 47.8806 48.1278 48.3649 48.6065 48.8497 49.1708 49.2717 49.5904 49.9091 50.0522 50.3770 50.6147 51.0928 51.2015 51.8246 52.3262 52.6896 52.8491 53.2946 53.6862 53.8942 54.3403 54.6983 55.0262 55.3077 55.7000 55.8652 56.2462 56.5166 56.9106 57.0199 57.5990 57.7047 57.8987 58.2076 58.3804 58.4697 58.8708 59.4988 59.6769 60.2416 60.3176 60.5864 60.8099 61.2189 61.4825 62.0238 62.3601 62.5741 62.8795 63.3441 63.4882 63.6505 63.9430 64.0974 64.2840 64.5525 64.8920 65.3436 65.8707 66.2564 66.8379 67.1758 68.0214 68.1321 68.3002 68.8910 69.1980 69.2785 69.6962 69.8171 70.4607 70.6940 70.9134 71.1954 71.4465 71.5751 71.6996 71.8865 72.0602 72.1396 72.4718 72.6265 73.1534 73.4790 73.9446 74.1492 74.5504 74.7624 74.9591 75.5905 75.7634 76.1026 76.4929 76.6170 76.7749 77.3441 77.5632 77.7136 78.1446 78.4357 78.5448 78.7293 79.0210 79.0837 79.1257 79.3070 79.5948 79.6687 79.8620 80.2256 80.2740 80.3975 80.4735 80.8490 81.0114 81.2004 81.4850 81.5985 82.2389 82.3401 82.5256 82.5820 82.7515 82.7907 83.1927 83.2951 83.3903 83.9331 84.0797 84.1731 84.2744 84.5579 84.6594 84.7202 84.9835 85.2697 85.4550 85.5286 85.7549 86.1034 86.2760 86.4825 86.5414 86.8577 87.0140 87.1859 87.4381 87.5014 87.5412 87.6406 88.1582 88.2355 88.3864 88.6180 88.7130 88.9490 89.0689 89.5686 89.7268 89.9617 90.2281 90.3535 90.6612 90.8139 91.1139 91.4962 91.6926 91.9030 92.5091 92.5545 92.7399 93.1052 93.2108 93.3597 93.5904 93.8224 94.0302 94.1384 94.4663 95.0403 95.1950 95.2854 95.4898 95.7287 96.0615 96.3801 96.6288 96.7538 96.9050 97.3425 97.5127 97.6730 97.7255 97.8309 98.0197 98.2623 98.4629 98.5586 98.5849 98.6672 99.2180 99.6352 100.0237 100.0786 100.4322 100.5881 100.7526 100.8686 100.9160 101.2862 101.4286 101.4384 101.7047 101.9553 102.0522 102.2724 102.3992 102.8887 103.0621 103.2035 103.7842 103.9832 104.2444 105.0202 105.3095 105.5124 105.8081 106.0057 106.1345 106.3072 106.5014 106.6343 106.9385 107.2347 107.4788 107.7080 107.8942 107.9932 108.4389 108.8898 108.9145 109.2143 109.2825 109.7506 110.0139 110.1648 110.4303 110.5814 110.8301 111.2686 111.4907 111.5557 111.6641 111.7783 112.2278 112.4431 112.6492 112.6938 112.7803 112.8169 113.2632 113.4056 113.6702 113.7936 113.9667 114.1022 114.2170 114.4375 114.8435 114.8971 115.0944 115.3082 115.4373 115.6424 115.8606 116.0101 116.1475 116.3187 116.7013 116.9305 117.5146 117.6696 117.9207 118.1278 118.3765 118.6429 119.1479 119.3924 119.4844 119.9237 120.2299 120.4466 120.5861 120.7695 120.8325 121.2362 121.4353 122.0656 122.2738 122.6305 122.8118 123.6990 123.9272 124.6518 124.9087 125.5827 125.6698 125.8201 126.0877 126.3812 126.8273 127.2866 127.5453 127.8004 128.0069 128.3009 128.4493 129.0333 129.4185 129.9126 130.4146 130.7097 131.1391 131.3283 131.9671 132.0610 132.6124 132.7845 132.9119 133.3380 133.4986 134.1159 134.3624 134.5329 134.8090 135.2914 135.7504 136.1592 136.4025 136.4928 136.8747 137.0547 137.6221 137.6593 138.5162 139.1326 139.2896 139.4769 139.7335 140.4592 140.8501 141.0875 141.7730 142.0332 142.2970 142.4418 142.8179 143.3332 143.6200 143.8897 144.3098 144.6802 145.1660 145.3673 145.3765 145.4921 145.7366 146.1931 146.5658 146.8177 146.9431 147.1342 147.1661 147.3476 147.6372 147.7194 147.9161 148.0592 148.1871 148.5460 148.6109 148.6518 148.8634 149.1094 149.7818 150.2942 150.5582 150.9087 151.2457 151.6917 152.0830 152.3107 152.6551 152.7802 152.9978 153.1114 153.1611 153.5024 153.7416 154.2073 154.4850 154.6412 154.8677 155.4190 155.5525 155.7603 156.1589 156.5763 156.7990 156.9383 157.2269 157.4050 157.5492 158.4620 158.4811 158.7499 158.8929 159.3559 160.4932 161.7925 161.9687 162.3392 163.6181 166.6346 166.8042 167.5334 167.9512 168.8681 169.8133 170.8606 172.3787 172.7248 174.1583 174.6800 177.1372 177.7769 178.3896 179.4295 179.7677 180.9804 182.2533 183.4191 184.0760 185.4953 186.4872 186.5549 187.2015 187.3656 187.8414 188.2423 189.5612 190.1006 191.1947 192.1668 193.5387 194.0164 195.1760 196.3069 197.0097 198.2533 199.3775 199.7144 202.4477 205.9550 207.3646 216.4012 226.9618 228.8394 247.0045 247.5154 259.8265 446.6893 525.5107 622.5507 631.8207 637.7446 639.8445 642.3780 642.8162 645.7060 645.9905 647.9258 648.4258 894.6900 1198.5259 1200.7401 1206.0418 1213.5882 -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 -0.390783 0.620732 -0.344926 -0.288362 -0.311405 -0.381982 -0.244669 0.137957 -0.050622 0.230998 -0.253825 -0.239679 -0.237238 -0.238892 0.420439 -0.213932 -0.115489 0.067943 0.091379 0.100533 0.141158 0.104935 0.079766 0.082277 0.084861 0.078603 0.097695 0.081804 0.088448 0.070320 0.114242 0.101719 0.099630 0.091411 0.102506 0.113337 0.109111 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 16.3908 14.3793 8.3449 8.2884 8.3114 8.3820 7.2447 5.8620 6.0506 5.7690 6.2538 6.2397 6.2372 6.2389 5.5796 6.2139 6.1155 0.9321 0.9086 0.8995 0.8588 0.8951 0.9202 0.9177 0.9151 0.9214 0.9023 0.9182 0.9116 0.9297 0.8858 0.8983 0.9004 0.9086 0.8975 0.8867 0.8909 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 -0.3908 0.6207 -0.3449 -0.2884 -0.3114 -0.3820 -0.2447 0.1380 -0.0506 0.2310 -0.2538 -0.2397 -0.2372 -0.2389 0.4204 -0.2139 -0.1155 0.0679 0.0914 0.1005 0.1412 0.1049 0.0798 0.0823 0.0849 0.0786 0.0977 0.0818 0.0884 0.0703 0.1142 0.1017 0.0996 0.0914 0.1025 0.1133 0.1091 2.0623 5.5128 2.0632 2.1150 2.0943 2.1164 3.0870 3.8516 3.8791 3.7311 3.9062 3.9230 3.9587 3.9286 4.2627 3.9461 3.8634 1.0224 1.0083 0.9911 1.0403 1.0188 1.0082 1.0093 1.0085 1.0078 1.0102 1.0099 1.0133 1.0062 1.0262 1.0214 1.0315 1.0050 1.0091 0.9919 0.9913 2.0623 5.5128 2.0632 2.1150 2.0943 2.1164 3.0870 3.8516 3.8791 3.7311 3.9062 3.9230 3.9587 3.9286 4.2627 3.9461 3.8634 1.0224 1.0083 0.9911 1.0403 1.0188 1.0082 1.0093 1.0085 1.0078 1.0102 1.0099 1.0133 1.0062 1.0262 1.0214 1.0315 1.0050 1.0091 0.9919 0.9913 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.9437 1.0236 1.1630 1.2201 0.8797 0.8518 1.1719 0.9027 1.9664 0.8694 0.9712 0.9589 0.9604 1.0034 0.9625 0.9949 0.9840 1.7633 0.9717 0.9892 0.9838 0.9872 0.9890 0.9861 0.9936 0.9956 0.9911 0.9915 1.0820 0.9722 0.9614 0.9887 0.9853 0.9693 0.9811 0.9826 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 -0.017249216 -1488.527638009911 11.47850 -11.72990 -0.25140 -3.70884 3.01377 -0.69507 -6.60210 6.08943 -0.51266 0.89953 2.28642