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:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1706.0801796518 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 6.435e-06 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.503 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:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 cpcm smd true smdsolvent "WATER" 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:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1669 GEPOL Volume 2019.0177 GEPOL Surface-area 1086.3430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -989.19713286 1706.08017965 -2695.27731251 -4734.98771619 2039.71040369 -0.03026993 -1974.22914555 985.03201270 2.00422841 77.000128136483 77.000128136483 154.000256272965 -94.235189195922 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 -524.6303 -522.9830 -522.8292 -394.6554 -394.1344 -393.0661 -392.2479 -283.8546 -283.7613 -283.6223 -281.2363 -281.1591 -280.7756 -280.3801 -279.9881 -279.9841 -279.8249 -279.7638 -279.3537 -279.2455 -279.0024 -33.7332 -32.8795 -31.8741 -30.9971 -29.0579 -28.5450 -28.2856 -26.6527 -24.8333 -23.9850 -23.8343 -23.1600 -22.8187 -21.9462 -20.7711 -20.4023 -20.0303 -19.1599 -18.9663 -18.7450 -17.8631 -17.6682 -17.4678 -17.0437 -16.8849 -16.1813 -16.1219 -15.8904 -15.3645 -15.3095 -15.0747 -15.0146 -14.7869 -14.5670 -14.3893 -14.1912 -14.0322 -13.9266 -12.8984 -12.8827 -12.8141 -12.5851 -12.4801 -12.3700 -11.9278 -11.7384 -11.5950 -11.4135 -11.2712 -11.0920 -10.8041 -10.6609 -10.1648 -9.7904 -9.1061 -8.3912 0.9210 1.5825 2.2021 3.1052 3.5560 3.7442 3.8344 4.0358 4.1110 4.3225 4.3997 4.7977 4.8912 5.0192 5.1048 5.2496 5.3529 5.5602 5.7005 5.7485 5.8292 5.9146 6.0504 6.0853 6.1777 6.3353 6.5059 6.6048 6.8338 6.9810 7.0831 7.1665 7.2778 7.6224 7.7237 7.8509 7.8976 8.0764 8.0988 8.2707 8.3218 8.3937 8.7255 8.8349 8.8597 9.0010 9.1025 9.2538 9.4139 9.4915 9.5483 9.8358 10.0025 10.4228 10.4650 10.6441 10.6871 10.7624 10.9642 11.0077 11.2051 11.3479 11.6051 11.8001 11.9424 11.9618 12.0969 12.3150 12.5035 12.5883 12.7313 12.8989 12.9679 13.0801 13.1520 13.2425 13.3298 13.5266 13.7066 13.8008 13.9780 14.0444 14.1724 14.2572 14.3852 14.4555 14.5711 14.6034 14.6634 14.8352 14.9256 14.9432 15.0049 15.1839 15.2898 15.4698 15.5617 15.6165 15.6895 15.9091 16.0349 16.1684 16.2611 16.3167 16.5865 16.7718 16.8561 16.9930 17.2464 17.4724 17.6951 17.8155 17.9185 17.9601 18.1319 18.3635 18.5896 18.6529 18.8476 19.0136 19.2438 19.3208 19.6316 19.7276 19.8024 19.9443 20.0544 20.1235 20.4522 20.6458 20.8589 20.8985 21.1171 21.1388 21.3098 21.6392 21.7549 21.8241 22.1204 22.3435 22.4537 22.5937 22.7897 22.9457 23.1383 23.1939 23.4707 23.7315 23.8657 23.9450 24.0545 24.3954 24.6827 24.8344 25.1162 25.1212 25.3217 25.4297 25.5855 25.7014 25.9128 26.2133 26.2805 26.5571 26.6440 26.8099 27.1478 27.2137 27.6787 27.7475 27.9754 28.0068 28.1164 28.5286 28.5942 28.8018 28.9160 29.1995 29.2917 29.4396 29.6083 29.6363 30.1412 30.2386 30.3234 30.4700 30.7963 30.9804 31.1097 31.2510 31.3386 31.5304 31.6619 31.7815 31.8763 32.1186 32.3626 32.6315 32.8239 32.8751 33.0019 33.1868 33.4675 33.6921 34.0669 34.2453 34.2823 34.6444 34.7431 34.9339 35.0761 35.1909 35.3063 35.5583 35.7517 35.8887 35.9587 36.2678 36.5600 36.7392 36.9552 37.2433 37.4085 37.6251 37.6661 38.0111 38.1934 38.3174 38.5155 38.7069 38.7982 38.8273 39.0736 39.2440 39.6076 39.9868 40.0879 40.2148 40.6282 40.7421 40.9828 41.0843 41.2282 41.3678 41.5185 41.6304 41.7040 41.8627 41.9302 42.3006 42.4213 42.5147 42.6098 42.6794 42.8761 42.9685 43.0027 43.2750 43.4520 43.5238 43.6886 43.7854 44.0172 44.3743 44.4089 44.6317 44.7279 44.8301 44.9039 45.1269 45.2988 45.5174 45.6708 45.7945 46.1727 46.4029 46.5059 46.7098 46.9551 47.0597 47.3457 47.6153 47.8043 47.9756 48.1031 48.2741 48.4140 48.5776 48.9239 49.1351 49.5774 49.7862 49.9946 50.2903 50.4437 50.5346 50.6018 50.8952 51.2914 51.5872 51.7735 51.9417 52.4392 53.1587 53.4722 53.7532 54.0767 54.3071 54.3725 54.7661 55.0008 55.6777 56.2597 56.3706 56.8913 57.0195 57.0865 57.2436 57.3869 57.7212 57.8272 58.2172 58.5020 58.6093 58.9134 59.4151 59.8160 59.9238 60.0715 60.4958 60.9538 61.0903 61.3976 61.6048 61.9260 62.2920 62.9065 63.0446 63.8295 63.9383 64.2138 64.4736 64.7819 64.9802 65.1855 65.4108 65.7324 66.0863 66.5013 66.7896 67.1699 67.2581 67.6647 67.8530 68.2435 68.4575 68.5348 69.0219 69.2580 69.3602 69.7240 70.5386 70.5962 70.8582 71.2717 71.6261 71.8534 72.3391 72.3994 72.5696 72.8651 72.8844 73.0831 73.6997 74.0006 74.0963 74.5852 74.8971 75.1135 75.5441 75.6682 75.7295 75.9764 76.2939 76.4548 76.6879 76.8441 76.8771 76.9728 77.4976 77.6005 78.0636 78.7213 78.8030 78.9096 78.9588 79.2182 79.4185 79.6053 79.8401 79.8966 80.0821 80.3184 80.4853 80.7266 80.7658 80.9411 81.1733 81.3601 81.4649 81.5849 81.7005 81.9348 81.9767 82.1570 82.6198 82.8580 82.9655 83.0494 83.2317 83.4108 83.6623 83.7350 83.8244 84.1851 84.2779 84.4386 84.8095 84.9394 85.0270 85.0912 85.2407 85.2991 85.4307 85.6871 86.0227 86.0878 86.5033 86.5265 86.6156 86.7753 87.0035 87.2077 87.3972 87.4486 87.4948 87.6698 87.9832 88.0642 88.1717 88.2998 88.3769 88.5300 88.7084 88.9867 89.1094 89.2014 89.3616 89.3898 89.7562 89.8151 89.9501 90.1595 90.2656 90.3822 90.4847 90.8776 90.9351 91.1775 91.4045 91.6185 91.7353 91.8528 92.0598 92.3428 92.5664 92.7442 92.9422 92.9551 93.0087 93.4124 93.5300 93.6910 93.7608 93.8282 93.8603 94.1082 94.1533 94.3321 94.5251 94.6441 94.8977 95.0660 95.2094 95.4464 95.8141 95.9951 96.2921 96.3909 96.8607 97.0075 97.2167 97.4424 97.6246 97.8578 97.9481 98.2003 98.3278 98.5235 98.7465 98.9209 99.1654 99.1879 99.5202 99.5833 99.9827 100.3083 100.5105 100.6074 101.0135 101.2700 101.4249 101.8109 101.8390 102.0580 102.1871 102.2950 102.5639 102.7048 103.0440 103.1694 103.3148 103.3276 103.5818 104.1751 104.3212 104.5498 104.8943 105.1335 105.2712 105.4671 105.5178 105.9090 106.2156 106.5061 106.6783 106.7097 106.8597 107.0431 107.1066 107.3898 107.5131 107.6275 107.7097 107.9293 108.0863 108.3217 108.3892 108.7503 108.9234 109.0963 109.2518 109.6224 110.0266 110.2576 110.3779 110.7382 111.0329 111.1348 111.2146 111.3948 111.5959 111.6653 111.7782 111.9676 112.2122 112.3831 112.5493 113.1581 113.3632 113.5776 114.0431 114.0639 114.1358 114.2182 114.4701 114.5437 114.6370 114.9277 115.0928 115.5035 115.6480 115.6942 115.8606 116.1886 116.3751 116.4277 116.6306 116.8635 117.0058 117.0569 117.3521 117.8915 118.0869 118.2625 118.6802 118.8187 119.0168 119.2422 119.4767 119.6662 119.7517 120.0774 120.2022 120.6215 120.8672 121.0871 121.1996 121.2321 121.4731 121.5117 121.8994 122.2449 122.5073 122.5814 122.9757 123.2140 123.8520 124.3007 124.5173 124.6472 125.1172 125.3953 125.6170 125.7842 125.9853 126.2499 126.8413 127.6082 127.7605 128.2331 128.4468 128.8383 129.0834 129.1523 129.2611 129.9212 130.2612 130.4669 130.5575 130.7795 130.9320 131.0479 131.1393 131.4287 131.9112 132.0771 132.2065 132.4120 132.6872 133.3911 133.4746 133.6578 133.8683 134.2491 134.4841 134.9500 135.0674 135.3110 135.6098 136.1520 136.2786 136.3921 136.5600 136.5996 137.2444 137.7083 137.7520 137.8448 138.1337 138.5278 138.6952 138.8546 139.2305 139.5919 140.0605 140.6705 140.8008 140.9333 141.2290 141.3729 141.5645 141.7550 142.3051 142.4819 142.7034 143.0787 143.2129 143.3378 143.8804 144.0499 144.3160 144.3526 144.8140 145.2065 145.4141 145.5382 146.2741 146.3467 146.4741 146.6160 146.9297 147.3452 147.5396 147.8246 148.1789 148.7852 148.8775 148.9427 149.0644 149.3116 149.3624 149.6916 149.7908 150.3630 150.4946 150.9903 151.3636 151.5751 151.9728 152.2188 152.3642 152.5569 152.8507 153.1606 153.3828 153.6965 153.7847 153.9130 154.2088 154.4402 154.5860 155.1158 155.1421 155.1569 155.6347 155.7497 156.1051 156.4453 157.1894 157.4109 157.8370 158.2091 158.3859 158.6342 158.9430 159.4182 159.5598 160.2987 160.6301 160.9349 161.4547 161.9798 162.5514 162.8180 164.2336 164.5915 164.8066 166.5208 167.3825 167.7641 168.4477 169.1362 169.8711 171.0501 171.4851 172.0234 172.1892 173.9298 175.0639 175.9586 176.0280 176.6344 177.1903 178.4115 179.6486 182.2724 183.5062 183.9663 185.0961 185.5445 186.6129 187.3473 188.5239 190.2268 190.8020 191.4307 193.8406 195.5944 196.1578 197.4958 198.9719 202.0644 205.4231 205.9953 623.7354 631.3440 634.3520 635.0963 638.4123 639.7301 640.1504 643.0753 643.4971 644.9054 646.2531 646.9295 648.6349 657.7240 892.8000 900.6509 903.2686 907.8891 1196.8991 1199.2659 1206.6060 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 -0.536772 -0.315055 -0.550512 -0.035607 -0.232913 -0.137932 -0.477527 -0.105910 -0.045226 0.108033 -0.088958 0.061033 0.386655 0.423468 -0.203678 -0.171473 -0.277988 -0.159918 -0.147624 0.524498 -0.125296 0.065234 0.076014 0.096226 0.105198 0.054220 0.063946 0.191970 0.160600 0.157892 0.081461 0.077395 0.092253 0.161544 0.163085 0.114161 0.127059 0.114329 0.206118 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 8.5368 8.3151 8.5505 7.0356 7.2329 7.1379 7.4775 6.1059 6.0452 5.8920 6.0890 5.9390 5.6133 5.5765 6.2037 6.1715 6.2780 6.1599 6.1476 5.4755 6.1253 0.9348 0.9240 0.9038 0.8948 0.9458 0.9361 0.8080 0.8394 0.8421 0.9185 0.9226 0.9077 0.8385 0.8369 0.8858 0.8729 0.8857 0.7939 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 -0.5368 -0.3151 -0.5505 -0.0356 -0.2329 -0.1379 -0.4775 -0.1059 -0.0452 0.1080 -0.0890 0.0610 0.3867 0.4235 -0.2037 -0.1715 -0.2780 -0.1599 -0.1476 0.5245 -0.1253 0.0652 0.0760 0.0962 0.1052 0.0542 0.0639 0.1920 0.1606 0.1579 0.0815 0.0774 0.0923 0.1615 0.1631 0.1142 0.1271 0.1143 0.2061 1.9723 2.0786 1.9339 3.2877 3.2193 3.4336 2.8636 3.8649 3.8745 3.7798 3.8539 3.8674 4.1014 4.2435 3.9909 3.9419 3.9447 3.9082 3.8890 4.2662 3.8720 1.0120 1.0146 1.0238 1.0013 1.0224 1.0090 1.0630 1.0259 0.9990 1.0001 1.0025 1.0029 0.9911 0.9883 0.9935 0.9957 0.9936 1.0246 1.9723 2.0786 1.9339 3.2877 3.2193 3.4336 2.8636 3.8649 3.8745 3.7798 3.8539 3.8674 4.1014 4.2435 3.9909 3.9419 3.9447 3.9082 3.8890 4.2662 3.8720 1.0120 1.0146 1.0238 1.0013 1.0224 1.0090 1.0630 1.0259 0.9990 1.0001 1.0025 1.0029 0.9911 0.9883 0.9935 0.9957 0.9936 1.0246 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8209 1.1912 0.8824 1.7329 1.0708 1.1883 0.9824 0.8753 1.3734 0.9102 1.1080 1.3060 0.9142 1.4420 1.2643 0.1032 0.9470 0.9301 1.0056 0.9948 1.0134 0.9878 1.3253 1.3336 0.9399 1.0001 0.9987 1.3415 0.1140 1.4762 0.9553 1.4499 0.9767 0.9957 0.9950 1.0002 1.3902 0.9829 0.9829 0.9826 0.9786 0.9825 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 -0.016427381 -989.213560236148 21.26995 -21.09159 0.17836 -7.47244 8.55409 1.08164 5.80732 -5.65773 0.14959 1.10641 2.81227