Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl O N N C C 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 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1664.0106325976 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 7.032e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.206 sec Total time needed 0.507 sec 17 8 7 7 6 6 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 1 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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 8 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1264.87096877 1664.01063260 -2928.88160137 -5032.99202706 2104.11042570 -2525.55956675 1260.68859798 2.00331753 76.000240866822 76.000240866822 152.000481733644 -100.555989610683 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2117 -524.4066 -393.8061 -392.3179 -281.5299 -281.4679 -281.2690 -280.5766 -280.5616 -280.3181 -280.1940 -280.1771 -280.1289 -280.1169 -280.0961 -280.0779 -280.0168 -279.9722 -279.9113 -279.6389 -260.5120 -199.3474 -199.1156 -199.1089 -33.2675 -29.0650 -27.7304 -27.4069 -26.3296 -25.6779 -24.8706 -24.0468 -23.9003 -23.5433 -22.6015 -21.9124 -20.5625 -20.2118 -20.0902 -20.0082 -19.1216 -18.4864 -17.6324 -17.0710 -16.8374 -16.2968 -16.0964 -15.8724 -15.6311 -15.3950 -15.1340 -14.8921 -14.5409 -14.4202 -14.1848 -14.0355 -13.6789 -13.5991 -13.5848 -13.4562 -13.3295 -13.0572 -12.9241 -12.4513 -12.4050 -12.1634 -12.1027 -11.6913 -11.1555 -11.0743 -10.2320 -9.7013 -9.5498 -9.4671 -9.0275 -8.4413 1.1040 1.3008 1.4208 1.5816 2.8670 3.1024 3.4111 3.7653 3.9295 4.0145 4.2094 4.2979 4.5017 4.6512 4.6790 4.8586 4.9408 5.0035 5.2923 5.3727 5.4749 5.7056 5.8553 5.9741 6.1492 6.2193 6.3262 6.5097 6.7653 6.8088 6.9554 7.2002 7.3761 7.6370 7.7210 7.8756 7.9727 8.1232 8.2246 8.3527 8.5032 8.6744 8.8095 8.8513 9.1263 9.2268 9.3143 9.4034 9.6677 9.7904 9.8722 9.8997 10.1601 10.2341 10.4711 10.5297 10.6760 11.0557 11.1886 11.2168 11.4055 11.5763 11.6894 11.8322 11.9667 12.0497 12.0777 12.2040 12.2983 12.3514 12.4367 12.5175 12.7661 12.8050 12.8920 12.9892 13.0647 13.2389 13.3055 13.3984 13.5066 13.6435 13.8238 13.8772 13.9536 13.9650 14.1373 14.2733 14.3534 14.4940 14.5928 14.7397 14.7913 14.9508 14.9911 15.0838 15.2896 15.5255 15.6507 15.7246 15.8686 16.0677 16.2845 16.4015 16.7455 16.7803 16.8306 17.0388 17.1054 17.3190 17.6570 17.7403 17.8910 18.2179 18.4210 18.6479 18.7574 18.8661 19.0224 19.1639 19.4530 19.5796 19.6698 19.9581 20.1082 20.2194 20.3815 20.6024 20.6815 21.0567 21.1055 21.2331 21.6262 21.6595 21.8695 22.0449 22.3775 22.4674 22.5164 22.6122 22.7666 22.8345 23.0340 23.1017 23.3387 23.5328 23.7273 23.9468 24.0341 24.1849 24.4571 24.5878 24.9517 25.0744 25.2945 25.6410 25.8438 26.0676 26.1004 26.1939 26.4324 26.4581 26.8127 26.8858 26.9796 27.3475 27.5972 27.7421 27.9124 28.1477 28.2113 28.7516 28.7988 28.9502 29.1743 29.3373 29.5473 29.6810 29.7649 29.9384 30.1181 30.4548 30.4970 30.8224 31.0136 31.1344 31.3146 31.4366 31.6281 32.0244 32.1128 32.2443 32.3011 32.4049 32.6951 32.9644 33.1958 33.2860 33.3970 33.8714 34.0409 34.2500 34.3257 34.5328 34.6690 34.7328 35.0962 35.2518 35.4266 35.6490 36.0560 36.0987 36.2468 36.4122 36.4526 36.9365 37.0959 37.3117 37.4564 37.6185 37.7864 37.9111 37.9561 38.2839 38.4779 38.6875 38.7393 38.8973 39.0656 39.2545 39.4713 39.6468 39.6862 39.7868 40.1087 40.2323 40.5341 40.6333 40.9327 41.0943 41.2082 41.4515 41.7007 41.9033 42.1170 42.1844 42.3631 42.4225 42.5881 42.7579 43.0326 43.1134 43.4199 43.6332 43.7509 43.8458 43.9601 44.2279 44.2683 44.4190 44.7189 44.8466 45.0031 45.1002 45.2291 45.5188 45.7028 45.7931 46.3235 46.4449 46.8424 46.8688 46.9952 47.3307 47.5219 47.6490 47.7623 47.9925 48.0668 48.4330 48.5061 48.7334 48.9741 49.1753 49.4363 49.4692 49.5642 50.1344 50.4443 50.5119 50.6736 50.8526 51.2936 51.4961 51.6614 51.7816 51.9955 52.1964 52.4539 52.7014 52.9893 53.0099 53.6033 53.8281 53.9247 54.3295 54.7846 55.1645 55.4273 55.6642 55.8724 56.3105 56.4558 57.0117 57.0550 57.2969 57.3865 57.5999 58.1540 58.3612 58.6918 58.9790 59.3460 59.5757 59.6366 59.7462 60.0488 60.2258 60.5020 60.8311 60.9492 61.2453 61.5854 62.2010 62.4487 62.7949 62.9747 63.1737 63.3964 63.8900 64.1548 64.5773 64.6706 64.8094 65.0874 65.3459 65.6627 66.0370 66.1378 66.4880 66.6572 66.7595 67.2944 67.3148 67.6983 68.0860 68.2491 68.9726 69.2214 69.4535 69.6199 69.7981 69.9830 70.6428 70.9424 71.1511 71.5914 71.8792 72.5320 72.6577 72.7626 73.3819 73.3982 73.5680 73.8975 74.3591 74.6208 74.8692 75.2827 75.6103 75.7972 76.0772 76.2460 76.5288 76.7821 76.9390 76.9916 77.3867 77.6835 77.8829 77.9588 78.1852 78.2072 78.3920 78.4528 78.7757 78.8647 79.1509 79.3439 79.4418 79.5115 79.7185 79.9595 80.2857 80.2953 80.5837 80.9393 81.1006 81.2610 81.5140 81.6990 81.7496 81.9192 82.0690 82.3769 82.5645 82.8542 82.9341 83.0842 83.2463 83.4034 83.5260 83.8438 84.0502 84.3111 84.3386 84.5595 84.6036 84.8196 85.1437 85.2677 85.4705 85.7205 85.8963 85.9521 86.1517 86.2100 86.5089 86.7111 86.9781 87.2823 87.3285 87.5596 87.7564 87.8780 87.9273 88.1560 88.4763 88.6896 88.7648 88.8469 89.0797 89.2080 89.4231 89.5892 89.7620 89.8667 89.9199 90.2938 90.4270 90.7461 90.9854 91.3140 91.4396 91.5620 91.6879 91.7224 91.8101 92.0820 92.4100 92.4348 92.7134 92.8387 92.9940 93.2206 93.5150 93.5943 93.6631 94.0904 94.2201 94.3530 94.4252 94.5467 94.7648 94.9105 94.9598 95.3755 95.3982 95.5397 95.6249 95.6759 96.2331 96.5726 96.5913 96.9056 97.1709 97.4297 97.4960 97.6042 97.7515 97.8418 98.1417 98.2377 98.3807 98.6205 98.6947 98.8611 98.8854 99.4453 99.4941 99.8769 100.0036 100.1713 100.2593 100.4795 100.5681 100.6942 101.0838 101.1140 101.3929 101.7552 102.3535 102.3705 102.7033 102.7920 103.1055 103.2706 103.5182 103.6764 103.9329 104.1184 104.3035 104.3957 104.8090 105.0387 105.2718 105.4579 105.5291 105.8252 105.8797 106.2077 106.4360 106.7675 106.9873 107.0522 107.2174 107.2776 107.6401 107.8161 107.8787 107.9773 108.4574 108.6004 108.7289 108.9113 108.9826 109.1939 109.2972 109.4410 109.6252 109.9749 110.0074 110.2833 110.7567 110.9834 111.1835 111.2759 111.5563 111.7937 112.0890 112.4973 112.5983 112.8557 112.9968 113.2204 113.4204 113.6813 113.8301 114.1721 114.3102 114.3379 114.5742 114.8104 115.0642 115.3368 115.4554 115.8251 116.0055 116.3685 116.5707 116.6995 116.8983 116.9601 117.0518 117.2004 117.3451 117.8421 117.9345 118.2159 118.3711 118.5486 118.6281 119.0025 119.0972 119.2570 119.4569 119.5577 119.9056 120.0262 120.4123 120.5132 120.5282 120.9817 121.0729 121.2286 121.3358 121.7470 121.7711 121.9592 122.1781 122.3056 122.8707 123.0858 123.2447 123.6782 123.8291 123.9570 124.3350 124.6416 124.7445 124.9809 125.2322 125.8544 125.8641 126.5370 126.8222 126.9735 127.4446 127.7343 127.9802 128.6195 128.8297 129.3359 129.5717 130.1328 130.3323 130.5810 131.2055 131.3888 131.4262 131.5822 131.7817 131.9610 132.0969 132.2919 132.6909 132.9810 133.2680 133.3369 134.0517 134.2466 134.6264 134.9182 135.0882 135.1561 135.3736 135.5518 135.8364 136.8608 136.9276 137.1846 137.8907 138.2413 138.4327 138.4829 138.6278 139.0540 139.5854 139.8568 140.0398 140.0966 140.4960 140.7469 141.0039 141.2310 141.8358 141.9759 141.9953 142.7849 142.8910 143.0772 143.3953 143.6954 143.9872 144.2502 144.5449 144.9812 145.3093 145.6885 145.7869 146.0233 146.3471 147.0393 147.1154 147.3598 147.7631 148.2420 148.4260 148.6897 148.7680 149.2785 149.5134 149.8625 150.0501 150.1211 150.4364 150.7987 150.8652 150.9786 151.3403 151.7098 152.0328 152.3003 152.6552 153.2356 153.8801 154.6523 155.1941 155.7094 156.1783 156.6614 156.9459 157.2549 157.3998 157.6846 158.1181 158.4231 158.5237 159.1023 159.4752 159.8589 160.1154 160.2830 161.3034 162.6490 162.9644 162.9893 164.1671 165.1275 165.7926 166.6332 169.9010 170.5829 170.9862 171.8711 172.5795 178.4239 180.4350 184.0622 188.5922 189.8738 193.5841 193.7586 203.2265 214.9468 221.6864 223.0223 223.5593 227.3650 229.7221 294.9515 297.4868 312.6609 616.9889 626.7053 626.8140 629.6112 633.3856 634.1236 635.4135 635.6947 637.2775 637.6630 640.9441 641.8830 648.6068 649.4412 652.2202 655.2310 712.9151 889.2313 897.5499 1213.6998 -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 Cl O N N C C 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 -0.083749 -0.289088 -0.071593 -0.292519 0.463848 -0.186330 0.263099 -0.211395 -0.388575 -0.072444 -0.202757 -0.115982 -0.040359 -0.161684 -0.207964 -0.144767 -0.116078 -0.126339 0.020593 0.081395 0.087373 0.111001 0.102745 0.113857 0.099556 0.106780 0.090844 0.108862 0.103387 0.143029 0.097644 0.116509 0.115764 0.125176 0.120911 0.120159 0.119090 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 Cl O N N C C 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 17.0837 8.2891 7.0716 7.2925 5.5362 6.1863 5.7369 6.2114 6.3886 6.0724 6.2028 6.1160 6.0404 6.1617 6.2080 6.1448 6.1161 6.1263 5.9794 5.9186 0.9126 0.8890 0.8973 0.8861 0.9004 0.8932 0.9092 0.8911 0.8966 0.8570 0.9024 0.8835 0.8842 0.8748 0.8791 0.8798 0.8809 17.0000 8.0000 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 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 -0.0837 -0.2891 -0.0716 -0.2925 0.4638 -0.1863 0.2631 -0.2114 -0.3886 -0.0724 -0.2028 -0.1160 -0.0404 -0.1617 -0.2080 -0.1448 -0.1161 -0.1263 0.0206 0.0814 0.0874 0.1110 0.1027 0.1139 0.0996 0.1068 0.0908 0.1089 0.1034 0.1430 0.0976 0.1165 0.1158 0.1252 0.1209 0.1202 0.1191 1.2228 1.9613 2.6934 3.1196 3.4994 3.8880 3.8827 3.6734 3.9472 3.6695 3.9728 3.9531 4.1295 3.9859 4.0081 3.9242 3.9962 4.0179 4.0009 3.9254 1.0130 1.0093 0.9911 1.0128 1.0009 0.9936 0.9986 0.9920 0.9997 1.0154 1.0100 1.0278 1.0079 1.0025 1.0120 1.0135 1.0005 1.2228 1.9613 2.6934 3.1196 3.4994 3.8880 3.8827 3.6734 3.9472 3.6695 3.9728 3.9531 4.1295 3.9859 4.0081 3.9242 3.9962 4.0179 4.0009 3.9254 1.0130 1.0093 0.9911 1.0128 1.0009 0.9936 0.9986 0.9920 0.9997 1.0154 1.0100 1.0278 1.0079 1.0025 1.0120 1.0135 1.0005 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0069 0.7821 1.0408 0.8218 0.9530 1.5306 1.4913 0.8709 0.8416 0.9094 0.9250 1.0105 1.0307 0.8902 0.9671 1.3327 1.3860 0.9940 0.9972 1.0109 1.3609 1.3614 0.9823 0.9767 0.9868 1.4799 0.9923 1.0240 1.4485 0.9825 1.4718 0.9787 1.3769 0.9820 1.3979 0.9746 1.3943 0.9722 0.9930 0 19 1 2 1 6 2 4 2 10 3 12 3 18 4 5 4 7 4 8 5 6 5 20 5 21 6 9 6 22 7 11 7 12 8 23 8 24 8 25 9 13 9 14 10 26 10 27 10 28 11 15 11 29 12 30 13 16 13 31 14 17 14 32 15 18 15 33 16 19 16 34 17 19 17 35 18 36 -0.019834278 -1264.890803047518 25.44017 -24.96477 0.47540 5.25058 -5.68856 -0.43797 5.32846 -5.09251 0.23596 0.68812 1.74905