Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 37 38 O O O N N N N C C C C 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 1 1 1 2 2 2 2 3 3 3 3 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 4 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39nO1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:-.4871,-2.5527,.8207;2.4649,2.8692,.1782;.3984,3.5441,-.3431;-.7675,-.3442,.3579;1.3221,-1.1857,.9684;-1.4576,1.6559,-.2216;.8686,1.3569,.2591;3.3094,-2.4336,.1878;2.2925,-2.2043,1.3004;-2.1501,-.4318,.1319;2.6978,-2.9181,-1.1197;-2.5721,.8455,-.2333;-.3636,.956,.1328;.039,-1.468,.7342;-3.061,-1.4732,.212;-3.8894,1.1359,-.5296;3.7499,-3.2053,-2.1812;-4.3872,-1.1845,-.0846;-4.7994,.0928,-.4493;1.1637,2.6602,.0012;2.9356,4.1846,-.0565;4.0381,-3.1669,.5479;3.8738,-1.5117,.011;2.8092,-1.9039,2.2153;1.7615,-3.1283,1.5241;2.1025,-3.8164,-.9329;1.9996,-2.1671,-1.4975;1.6291,-.2246,.8211;-2.7592,-2.4682,.4906;-4.1966,2.1339,-.8113;4.441,-3.9854,-1.8571;3.2942,-3.5378,-3.1139;4.3417,-2.3157,-2.4038;-5.1161,-1.9814,-.0291;-5.841,.2772,-.6735;4.0047,4.1569,.1379;2.7655,4.5008,-1.0866;2.4676,4.9105,.6097;-1.3788,2.6412,-.4353; 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 Number of auxiliary basis functions 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 903 ENuc 1697.6215768846 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.356e-06 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.105 sec Total time needed 0.287 sec 8 8 8 7 7 7 7 6 6 6 6 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 1 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39nO1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:-.4871,-2.5527,.8207;2.4649,2.8692,.1782;.3984,3.5441,-.3431;-.7675,-.3442,.3579;1.3221,-1.1857,.9684;-1.4576,1.6559,-.2216;.8686,1.3569,.2591;3.3094,-2.4336,.1878;2.2925,-2.2043,1.3004;-2.1501,-.4318,.1319;2.6978,-2.9181,-1.1197;-2.5721,.8455,-.2333;-.3636,.956,.1328;.039,-1.468,.7342;-3.061,-1.4732,.212;-3.8894,1.1359,-.5296;3.7499,-3.2053,-2.1812;-4.3872,-1.1845,-.0846;-4.7994,.0928,-.4493;1.1637,2.6602,.0012;2.9356,4.1846,-.0565;4.0381,-3.1669,.5479;3.8738,-1.5117,.011;2.8092,-1.9039,2.2153;1.7615,-3.1283,1.5241;2.1025,-3.8164,-.9329;1.9996,-2.1671,-1.4975;1.6291,-.2246,.8211;-2.7592,-2.4682,.4906;-4.1966,2.1339,-.8113;4.441,-3.9854,-1.8571;3.2942,-3.5378,-3.1139;4.3417,-2.3157,-2.4038;-5.1161,-1.9814,-.0291;-5.841,.2772,-.6735;4.0047,4.1569,.1379;2.7655,4.5008,-1.0866;2.4676,4.9105,.6097;-1.3788,2.6412,-.4353; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39nO1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:-.4871,-2.5527,.8207;2.4649,2.8692,.1782;.3984,3.5441,-.3431;-.7675,-.3442,.3579;1.3221,-1.1857,.9684;-1.4576,1.6559,-.2216;.8686,1.3569,.2591;3.3094,-2.4336,.1878;2.2925,-2.2043,1.3004;-2.1501,-.4318,.1319;2.6978,-2.9181,-1.1197;-2.5721,.8455,-.2333;-.3636,.956,.1328;.039,-1.468,.7342;-3.061,-1.4732,.212;-3.8894,1.1359,-.5296;3.7499,-3.2053,-2.1812;-4.3872,-1.1845,-.0846;-4.7994,.0928,-.4493;1.1637,2.6602,.0012;2.9356,4.1846,-.0565;4.0381,-3.1669,.5479;3.8738,-1.5117,.011;2.8092,-1.9039,2.2153;1.7615,-3.1283,1.5241;2.1025,-3.8164,-.9329;1.9996,-2.1671,-1.4975;1.6291,-.2246,.8211;-2.7592,-2.4682,.4906;-4.1966,2.1339,-.8113;4.441,-3.9854,-1.8571;3.2942,-3.5378,-3.1139;4.3417,-2.3157,-2.4038;-5.1161,-1.9814,-.0291;-5.841,.2772,-.6735;4.0047,4.1569,.1379;2.7655,4.5008,-1.0866;2.4676,4.9105,.6097;-1.3788,2.6412,-.4353; -989.18633547 1697.62157688 -2686.80791236 -4717.67049610 2030.86258374 -1974.25602881 985.06969334 2.00417904 77.000008642813 77.000008642813 154.000017285627 -94.236195395708 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.5421 -522.7993 -522.4903 -394.5909 -394.1954 -392.9181 -392.1822 -283.6812 -283.5753 -283.5093 -281.2727 -281.2441 -281.0281 -280.4835 -280.1741 -279.9888 -279.9870 -279.8624 -279.5130 -279.3611 -279.1705 -33.6801 -32.7702 -31.7692 -30.8944 -28.9489 -28.5011 -28.2326 -26.7088 -24.9099 -24.0465 -23.9108 -23.2073 -22.9170 -21.9479 -20.8386 -20.5203 -20.1253 -19.0803 -19.0191 -18.8313 -17.9147 -17.6884 -17.5617 -17.0424 -16.8725 -16.1765 -16.0160 -15.8255 -15.3783 -15.2394 -15.2292 -15.0321 -14.8384 -14.5333 -14.4621 -14.1746 -14.0590 -13.9501 -13.1083 -12.9665 -12.8857 -12.6529 -12.5114 -12.4684 -12.0653 -11.7624 -11.5605 -11.4877 -11.3629 -10.9723 -10.8003 -10.3168 -9.9746 -9.6237 -9.1249 -8.3850 0.9620 1.6040 2.1861 3.0784 3.4181 3.5826 3.7194 3.8506 3.9174 4.1021 4.2857 4.6949 4.7311 4.7804 4.9896 5.1191 5.2348 5.3572 5.5124 5.5497 5.6493 5.7810 5.8535 5.8897 5.9834 6.1619 6.4720 6.5539 6.7778 6.8607 7.0374 7.1654 7.2772 7.4638 7.6487 7.7206 7.8656 7.9484 8.0950 8.1708 8.2152 8.4046 8.5899 8.7667 8.8654 8.9221 9.0218 9.1954 9.3554 9.4333 9.6072 9.7972 9.9451 10.3043 10.5226 10.6244 10.6920 10.8165 10.8635 11.0020 11.1004 11.2678 11.4624 11.7761 11.9268 12.0119 12.1222 12.2452 12.3349 12.4764 12.6108 12.6415 12.7539 12.9417 13.0691 13.2154 13.3586 13.4731 13.6836 13.7066 13.9168 13.9880 14.0949 14.1493 14.3198 14.3935 14.4357 14.5274 14.6089 14.7236 14.7451 14.8296 14.9603 14.9980 15.2067 15.3191 15.4652 15.5018 15.6263 15.7759 15.8663 15.9130 16.1828 16.2363 16.4736 16.7701 16.8992 17.0923 17.3711 17.4280 17.8174 17.9003 17.9739 18.0521 18.2028 18.2496 18.4314 18.7223 18.8424 18.9814 19.3015 19.4984 19.5980 19.7292 19.8952 20.0656 20.2031 20.4304 20.5454 20.6998 20.9148 21.0451 21.1035 21.1623 21.2854 21.5150 21.6961 21.8666 22.1757 22.2730 22.3825 22.5241 22.7214 22.9517 23.1689 23.3368 23.4425 23.6005 23.7267 23.9828 24.1088 24.4525 24.8079 24.9463 25.0173 25.0996 25.2235 25.5002 25.6237 25.7890 25.9037 26.1821 26.3572 26.3961 26.5672 26.6676 27.0310 27.2044 27.4642 27.7249 27.9026 28.0822 28.2595 28.3994 28.6299 28.7104 28.8884 29.0543 29.1224 29.4081 29.5073 29.8273 30.0104 30.1031 30.2205 30.4030 30.5175 30.8488 31.0676 31.2337 31.3641 31.3886 31.5037 31.6412 31.7405 31.9222 32.0798 32.4928 32.5528 32.8160 33.0521 33.0885 33.3454 33.6694 33.7241 33.9263 34.1846 34.5774 34.6371 34.7269 34.9482 35.1048 35.2251 35.2915 35.6391 35.7384 35.8909 36.0705 36.2917 36.5371 36.7895 37.0086 37.4258 37.5247 37.9304 38.0004 38.1591 38.2695 38.4106 38.6065 38.7157 38.8951 39.0884 39.3360 39.6169 39.7929 39.9961 40.3444 40.4184 40.6540 40.8100 41.0184 41.1765 41.3489 41.4365 41.5369 41.5820 41.7107 41.9578 42.0906 42.2169 42.3942 42.5245 42.6441 42.7141 42.8527 43.0912 43.2104 43.2590 43.4194 43.4444 43.6853 43.9381 44.2133 44.4068 44.5859 44.6561 44.7855 44.8391 45.0049 45.2783 45.3519 45.5570 45.6130 46.1371 46.3260 46.4418 46.7191 46.8477 46.9674 47.3135 47.5399 47.8061 47.9611 48.0452 48.3923 48.4686 48.6102 48.8655 49.2197 49.4925 49.7750 50.0407 50.1977 50.3565 50.6040 50.7196 50.7725 51.0866 51.4848 51.6893 51.7456 52.6868 52.9365 53.3220 53.7739 53.9545 54.1013 54.5447 54.7823 55.1553 55.6581 56.1860 56.3389 56.8021 57.0655 57.1864 57.3985 57.4766 57.6927 57.9366 58.1378 58.4463 58.6616 58.9900 59.3469 59.6766 59.9430 60.3996 60.5857 60.8364 61.2028 61.3441 61.7406 62.0795 62.1140 62.8817 63.1638 63.6139 63.7362 64.3655 64.6762 64.7931 65.2925 65.5232 65.7468 65.9072 66.4087 66.5537 66.7840 67.2453 67.4095 67.5511 67.7433 67.9915 68.5151 68.9471 69.0725 69.2052 69.4243 70.2003 70.4374 70.4715 70.9419 71.2608 71.5486 71.7151 72.1805 72.2987 72.6037 72.6532 72.8654 73.1667 73.6157 73.9205 74.1285 74.4801 74.6170 74.9879 75.4234 75.6230 75.8093 75.8595 76.1602 76.4397 76.4587 76.5785 76.8727 77.2849 77.6075 77.7469 77.8975 78.5127 78.7282 78.8222 78.8992 79.2337 79.4305 79.6498 79.7151 79.8162 80.0968 80.3853 80.5194 80.6555 80.7793 81.0892 81.1189 81.1794 81.2393 81.4783 81.5349 81.6936 81.8773 82.0347 82.3138 82.7216 82.8920 82.9746 83.2461 83.4952 83.6166 83.7070 84.0817 84.1805 84.2657 84.3736 84.6344 84.9284 84.9880 85.2417 85.3065 85.3538 85.6098 85.6637 86.0228 86.0767 86.4204 86.5420 86.5767 86.8147 86.9620 87.2849 87.3384 87.5590 87.6299 87.7583 87.8903 88.0531 88.1419 88.3163 88.3987 88.5256 88.6780 88.8462 88.9890 89.2455 89.3520 89.5713 89.7287 89.8152 89.9401 90.1536 90.2930 90.3627 90.4075 90.6203 90.8940 90.9498 91.1913 91.3413 91.6401 91.7841 92.1588 92.4357 92.5649 92.6234 92.7923 92.8324 93.1234 93.3149 93.5144 93.6453 93.6804 93.7401 93.8235 94.0060 94.1066 94.1999 94.3220 94.5511 94.8532 94.9514 95.1464 95.4365 95.5674 96.0390 96.3510 96.4930 96.9082 97.0075 97.2720 97.3695 97.5937 97.7308 97.9817 98.2036 98.4346 98.6752 98.8454 98.8802 99.0223 99.3393 99.4917 99.6480 99.9286 100.0033 100.4043 100.5566 100.6539 101.2572 101.4163 101.6125 101.6876 102.0064 102.1531 102.1699 102.3774 102.6182 102.8984 103.0402 103.2302 103.3944 103.5197 103.5625 104.3141 104.3225 104.7636 104.9702 105.1897 105.2606 105.5205 105.7825 105.9081 106.3815 106.4169 106.4775 106.7593 106.9062 107.0184 107.2096 107.3556 107.5386 107.5979 107.7245 107.8307 108.1292 108.4572 108.7244 108.8884 109.1035 109.2714 109.7077 109.8329 109.9808 110.1815 110.6467 110.7811 110.8666 110.9351 111.1265 111.2602 111.5130 111.9401 112.0185 112.1664 112.2156 112.5338 112.9434 113.1746 113.4421 113.7550 113.8462 113.8964 114.0137 114.2132 114.3699 114.6799 114.7787 115.1065 115.4579 115.5238 115.7379 115.9248 116.0465 116.2113 116.2769 116.6721 116.7376 116.9675 117.1128 117.2603 117.3758 118.0546 118.2550 118.3846 118.4985 118.7961 119.4573 119.5089 119.5567 119.7726 119.8997 120.2629 120.4744 120.5810 120.7386 120.9848 121.0431 121.2241 121.4753 121.6289 122.1200 122.3859 122.9000 122.9549 123.2778 123.7575 124.0790 124.4200 124.9457 125.1334 125.3131 125.5032 125.9136 125.9231 126.0055 126.9474 127.5058 127.9801 128.2667 128.5367 128.6160 128.7865 129.0991 129.1199 129.6240 130.1811 130.5075 130.5711 130.7106 130.8142 130.8620 131.1732 131.3868 131.7630 131.8425 132.3666 132.5994 132.6649 133.1976 133.4700 133.7775 133.8671 134.0773 134.7482 134.7968 135.0092 135.3664 135.5918 135.9791 136.2455 136.2804 136.4340 136.5885 136.7148 137.5550 137.6477 137.7062 138.2176 138.4117 138.5165 138.6778 139.0932 139.2904 140.0041 140.4007 140.7576 140.8297 140.9091 141.2246 141.4520 141.7081 141.7548 142.5096 142.6195 142.6628 143.0326 143.5767 143.7696 144.0700 144.3419 144.4696 144.9183 145.4188 145.6276 145.9076 146.0820 146.2209 146.4604 146.5917 147.0085 147.0330 147.3297 147.8899 148.1011 148.5076 148.7636 148.9309 149.0251 149.2023 149.4154 149.6949 149.7527 150.2059 150.4830 150.7441 150.9141 151.5394 151.7581 152.0801 152.3877 152.6061 152.9840 153.0836 153.2787 153.6197 153.8412 153.9394 154.2207 154.3741 154.8425 155.0588 155.1671 155.2528 155.4035 155.6149 156.3219 156.6842 156.8286 157.1359 157.7990 157.8694 158.2432 158.6432 159.0330 159.3253 159.3939 160.4412 160.6429 160.8563 161.8334 162.0561 162.3378 162.7995 164.3544 164.6964 165.0158 166.6986 167.4274 167.6780 168.6713 169.6490 170.7395 171.4102 171.8114 172.2761 172.4772 174.4463 175.6239 176.1202 176.4271 176.8454 177.4112 178.5406 180.5052 182.4256 184.2917 184.9921 185.6072 185.7771 187.4501 187.6098 188.8893 190.2397 191.0996 191.6028 194.0448 196.1990 197.0446 198.2861 199.4198 202.9114 205.6269 206.4353 623.7115 631.4095 634.4058 634.9993 638.3263 640.0085 640.1233 643.0400 643.6080 645.1775 646.0212 647.2648 648.8191 657.6874 892.7648 901.2134 903.3183 908.3011 1197.0658 1200.6171 1206.8181 -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 37 38 O O O N N N N C C C C 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 -0.429184 -0.279597 -0.473106 -0.052843 -0.235694 -0.166041 -0.453746 -0.103633 -0.070423 0.077565 -0.080220 0.043465 0.370359 0.381815 -0.158689 -0.132401 -0.259209 -0.113111 -0.115360 0.468731 -0.129506 0.061252 0.061177 0.099687 0.101861 0.067531 0.055727 0.189258 0.155620 0.121769 0.073475 0.086690 0.072663 0.125280 0.125667 0.115853 0.107210 0.107231 0.182876 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 O O O N N N N C C C C 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 8.4292 8.2796 8.4731 7.0528 7.2357 7.1660 7.4537 6.1036 6.0704 5.9224 6.0802 5.9565 5.6296 5.6182 6.1587 6.1324 6.2592 6.1131 6.1154 5.5313 6.1295 0.9387 0.9388 0.9003 0.8981 0.9325 0.9443 0.8107 0.8444 0.8782 0.9265 0.9133 0.9273 0.8747 0.8743 0.8841 0.8928 0.8928 0.8171 8.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4292 -0.2796 -0.4731 -0.0528 -0.2357 -0.1660 -0.4537 -0.1036 -0.0704 0.0776 -0.0802 0.0435 0.3704 0.3818 -0.1587 -0.1324 -0.2592 -0.1131 -0.1154 0.4687 -0.1295 0.0613 0.0612 0.0997 0.1019 0.0675 0.0557 0.1893 0.1556 0.1218 0.0735 0.0867 0.0727 0.1253 0.1257 0.1159 0.1072 0.1072 0.1829 2.0802 2.1090 2.0159 3.2928 3.1890 3.4069 2.8845 3.8549 3.8924 3.8884 3.8557 3.9179 4.1030 4.2614 4.0338 4.0041 3.9454 3.9376 3.9700 4.3106 3.9071 1.0165 1.0141 1.0005 1.0239 1.0112 1.0198 1.0635 1.0298 1.0087 1.0028 1.0053 1.0020 1.0026 1.0006 0.9945 0.9953 0.9955 1.0542 2.0802 2.1090 2.0159 3.2928 3.1890 3.4069 2.8845 3.8549 3.8924 3.8884 3.8557 3.9179 4.1030 4.2614 4.0338 4.0041 3.9454 3.9376 3.9700 4.3106 3.9071 1.0165 1.0141 1.0005 1.0239 1.0112 1.0198 1.0635 1.0298 1.0087 1.0028 1.0053 1.0020 1.0026 1.0006 0.9945 0.9953 0.9955 1.0542 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.8977 1.1907 0.9105 1.7910 1.0714 1.1955 0.9667 0.8834 1.3337 0.9108 1.1030 1.2769 0.9207 1.4796 1.2451 0.1066 0.9449 0.9362 0.9988 1.0012 0.9988 1.0075 1.3278 1.3982 0.9396 0.9999 0.9960 1.3797 0.1109 1.4707 0.9325 1.4788 0.9552 0.9975 1.0006 0.9936 1.4156 0.9786 0.9769 0.9831 0.9816 0.9816 0 13 1 19 1 20 2 19 3 9 3 12 3 13 4 8 4 13 4 27 5 11 5 12 5 38 6 12 6 19 6 27 7 8 7 10 7 21 7 22 8 23 8 24 9 11 9 14 10 16 10 25 10 26 11 15 14 15 14 17 14 28 15 18 15 29 16 30 16 31 16 32 17 18 17 33 18 34 20 35 20 36 20 37 -0.016048642 -989.202384116604 19.16892 -19.05433 0.11459 -11.12464 11.74359 0.61894 -6.04138 5.89473 -0.14665 0.64632 1.64281