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 1689.0000543772 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 7.030e-06 Time for diagonalization 0.280 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.231 sec Total time needed 0.515 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1264.87042699 1689.00005438 -2953.87048137 -5083.17885315 2129.30837178 -2525.55799654 1260.68756955 2.00331792 76.000111623857 76.000111623857 152.000223247714 -100.558096363031 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 -2765.0936 -524.3073 -393.8945 -392.2965 -281.4358 -281.3579 -281.3337 -280.5681 -280.5084 -280.3863 -280.1227 -280.1187 -280.0480 -280.0349 -280.0194 -279.9943 -279.9430 -279.8816 -279.8798 -279.8391 -260.3938 -199.2292 -198.9974 -198.9909 -33.2073 -29.0412 -27.6332 -27.2897 -26.2978 -25.5642 -24.9293 -24.0681 -23.8237 -23.3949 -22.7296 -22.1345 -20.5120 -20.3361 -19.9957 -19.8293 -19.0145 -18.4979 -17.6350 -16.9783 -16.6049 -16.4025 -16.2042 -16.0575 -15.4833 -15.3248 -15.0162 -14.8211 -14.6482 -14.4045 -14.2298 -14.0155 -13.8693 -13.6971 -13.5463 -13.4936 -13.3282 -13.0005 -12.8165 -12.4779 -12.3171 -12.1083 -11.9147 -11.5303 -11.0129 -10.6036 -10.1789 -9.6110 -9.5280 -9.3913 -9.0042 -8.7536 1.1967 1.4240 1.5247 1.5647 2.7252 3.1226 3.3940 3.7566 3.9163 4.0780 4.3140 4.3667 4.4643 4.7033 4.7821 4.8194 5.0621 5.0738 5.2229 5.3707 5.5662 5.6181 5.6658 6.0441 6.1610 6.3026 6.3499 6.5945 6.7146 6.8523 7.0182 7.2503 7.4271 7.4706 7.6985 7.8962 7.9690 8.2577 8.3729 8.4704 8.5727 8.7065 8.9118 8.9597 9.0146 9.2373 9.3318 9.4819 9.6110 9.7315 9.8937 10.0740 10.3102 10.5072 10.6168 10.8207 10.9633 11.0733 11.1630 11.1888 11.2933 11.5136 11.6086 11.7798 11.8555 11.9784 12.1294 12.2437 12.2609 12.5052 12.5372 12.6487 12.7005 12.8771 13.0113 13.1027 13.1129 13.3934 13.4378 13.5904 13.6919 13.7126 13.9257 13.9815 14.0201 14.1199 14.2771 14.3302 14.4439 14.4946 14.7461 14.8222 14.9635 15.0455 15.1825 15.2740 15.3117 15.5134 15.6923 15.7493 15.8457 16.2581 16.3820 16.6884 16.7995 16.8955 17.0246 17.3307 17.3740 17.5660 17.7692 17.8067 17.9941 18.1650 18.4563 18.5402 18.5755 18.8068 19.1143 19.1874 19.4346 19.6040 19.8274 20.0553 20.1915 20.5523 20.5608 20.6280 20.8848 20.9464 21.0441 21.2105 21.2787 21.6014 21.9493 22.1152 22.2353 22.4771 22.6192 22.7363 22.8186 23.1025 23.2655 23.3695 23.6528 23.9092 23.9563 24.0582 24.2434 24.5413 24.6468 24.8039 24.8502 25.0994 25.2127 25.3795 25.8179 26.0112 26.1133 26.5118 26.6704 26.8813 26.9958 27.2363 27.2934 27.3660 27.6850 28.0743 28.1059 28.4071 28.8112 28.8646 28.9597 29.2067 29.3429 29.5056 29.6321 29.7612 30.0542 30.2104 30.5014 30.5976 30.6328 31.0514 31.1303 31.4300 31.5173 31.6155 31.8101 31.8454 32.1055 32.4106 32.6267 32.6693 32.7683 32.8667 33.2917 33.4730 33.6995 33.8395 33.9299 34.0582 34.5154 34.5995 35.0341 35.1445 35.3275 35.4510 35.6564 35.8175 35.9869 36.1992 36.4777 36.7466 36.8078 37.0020 37.2245 37.2888 37.5705 37.7085 37.9752 38.0959 38.2726 38.3627 38.6529 38.8105 38.8489 39.0233 39.3629 39.4821 39.5579 39.7095 40.0284 40.1160 40.2548 40.4568 40.5280 40.8623 41.1918 41.3468 41.5395 41.7353 41.7903 41.9617 42.1314 42.3869 42.5727 42.7304 42.9561 42.9734 43.1225 43.2507 43.4744 43.5399 43.8550 43.9129 44.0523 44.0831 44.1905 44.5201 44.6162 44.9442 44.9862 45.1117 45.4134 45.7877 45.8263 46.0839 46.1802 46.5591 46.7206 46.8899 47.2008 47.3925 47.4879 47.6249 47.7957 47.9593 48.2676 48.8599 48.9085 49.0580 49.1673 49.3472 49.4641 49.6413 49.7966 49.9375 50.1978 50.6386 51.0092 51.0411 51.5569 51.7311 51.8957 52.1178 52.2122 52.3325 52.5416 52.7767 53.1197 53.3922 53.5322 53.8779 54.2101 54.5344 55.0325 55.1592 55.4314 55.7437 55.8322 55.9359 56.5927 56.7914 57.0957 57.3532 57.5590 57.9826 58.4708 58.6138 58.8822 59.0359 59.3712 59.4591 59.6404 59.7566 59.9157 60.1510 60.4843 60.7244 60.8237 61.1568 61.8878 62.0514 62.5810 62.8731 63.1733 63.2365 63.5313 63.8383 64.4125 64.5287 64.7059 64.9748 65.2073 65.4628 65.6899 65.7662 66.2109 66.6207 66.9362 67.0938 67.6305 67.7796 68.0343 68.0886 68.4191 68.6777 69.3817 69.4450 69.7855 70.1745 70.4817 70.7574 70.9961 71.0286 71.6980 71.9474 72.2916 72.7254 73.0114 73.3232 73.5418 73.6112 73.9582 74.2391 74.8669 75.0972 75.5552 75.6232 75.8785 76.1122 76.4857 76.7022 76.7748 77.0141 77.2862 77.3515 77.4976 77.6256 77.8444 77.9099 78.3515 78.4331 78.6497 79.0046 79.1269 79.2187 79.4930 79.7276 79.7543 79.9995 80.1887 80.4162 80.5318 80.9453 81.1157 81.4984 81.5686 81.8116 81.8718 82.0360 82.0769 82.4013 82.5125 82.7870 83.0307 83.1549 83.2671 83.3344 83.7142 83.8052 83.9485 84.3063 84.5503 84.5919 84.7418 84.9188 85.1615 85.3794 85.4675 85.5369 85.8574 85.9184 86.1303 86.2763 86.3143 86.4762 86.5604 87.0602 87.1439 87.4782 87.5673 87.7115 87.8897 88.2679 88.3141 88.3703 88.6088 88.6669 88.8232 88.9434 89.1194 89.4443 89.6353 89.7541 90.0585 90.1087 90.2302 90.3060 90.5841 90.6472 91.2358 91.4747 91.5809 91.7266 92.0955 92.2721 92.4666 92.6398 92.7092 93.0475 93.1541 93.2239 93.2683 93.4041 93.6213 93.8704 94.0833 94.2567 94.4177 94.5730 94.7710 95.0256 95.1179 95.3456 95.5260 95.7635 95.8397 96.0231 96.1106 96.3343 96.6135 96.7291 96.9220 96.9887 97.0610 97.3297 97.5601 97.7041 97.9908 98.0838 98.2584 98.5724 98.7660 98.8785 98.9056 99.1966 99.3876 99.5218 99.7150 100.0079 100.1278 100.2442 100.5010 100.5865 101.0412 101.1705 101.2628 101.6077 101.6892 102.3596 102.5198 102.8207 103.0860 103.2356 103.4989 103.6070 103.7901 103.8735 104.2557 104.5612 104.6572 104.9970 105.0977 105.2111 105.5480 105.5627 105.8090 106.0622 106.3619 106.5666 106.8076 106.8547 107.0692 107.3988 107.5000 107.6381 107.7548 107.8997 108.1612 108.4975 108.5790 108.6142 109.0215 109.1433 109.2309 109.3897 109.5645 109.7564 109.9561 110.1618 110.2472 110.5362 110.8384 110.8871 111.2849 111.6358 112.0019 112.0591 112.2160 112.4658 112.7246 113.0338 113.1132 113.4165 113.9042 113.9744 114.1768 114.3887 114.8407 115.0498 115.1751 115.3554 115.5244 115.8180 115.8939 116.0622 116.2730 116.3824 116.6855 116.7972 116.8328 117.1525 117.2631 117.7149 117.8073 117.9723 118.1180 118.4404 118.6069 118.6972 118.7483 119.0246 119.1374 119.2805 119.5820 119.7110 119.8833 120.2787 120.4776 120.6407 120.7800 120.8740 120.9914 121.4407 121.6743 121.9761 122.1243 122.4757 122.8240 123.0816 123.2711 123.4494 123.7127 124.2454 124.3079 124.5464 124.8801 125.0100 125.3014 125.6254 125.9710 126.2150 126.5423 126.7207 127.0003 127.6189 127.7632 128.0958 128.5408 128.8433 129.8762 129.9354 130.1703 130.5113 130.7712 130.9990 131.1036 131.1886 131.5965 131.7439 131.8779 132.1421 132.3716 132.6539 132.9894 133.3126 133.4440 133.6056 133.7633 134.0342 134.5070 135.0113 135.1780 135.4566 136.1556 136.2862 136.8283 136.9363 137.3053 137.9217 138.0714 138.4057 138.7116 138.8114 139.1339 139.5237 139.6500 139.8017 140.2110 140.4386 140.5482 140.6667 141.4079 141.5084 141.9124 142.3070 142.7078 142.8269 143.3763 143.6002 143.7049 144.3091 144.4149 144.6361 145.0125 145.0640 145.4564 145.6034 146.2496 146.4854 146.6103 146.9442 147.2563 147.7382 147.9581 148.0341 148.6176 148.7081 148.8069 149.0245 149.6002 149.8225 150.0614 150.2939 150.3391 150.8607 151.2175 151.5358 151.6308 152.1723 152.6392 152.9061 153.7678 153.9135 154.5715 154.9064 155.5016 155.9275 156.4324 156.9990 157.3672 157.6640 157.7828 157.9317 158.0632 158.6537 158.9588 159.4943 159.8838 160.0516 160.8111 161.5753 162.3073 162.7627 163.2264 164.1913 165.2407 166.0571 168.8176 170.0520 170.9051 171.3463 172.1451 172.6491 174.6922 179.5604 183.8737 187.6729 189.9893 194.5193 196.3706 202.5772 214.2480 221.8161 223.1551 223.6684 227.5830 229.8365 295.0785 297.6200 312.7825 616.1653 625.9638 627.5072 630.1911 633.8224 634.2404 635.1279 635.6878 637.5436 637.8725 641.8596 642.3308 648.3284 649.1800 651.0667 655.7299 713.0159 889.4607 896.2894 1215.2947 -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 -0.085209 -0.301071 -0.016872 -0.278062 0.357173 -0.262787 0.219654 -0.099297 -0.281966 0.006150 -0.219662 -0.183539 -0.067062 -0.192698 -0.217985 -0.111779 -0.115310 -0.121401 0.007253 0.086149 0.090381 0.111768 0.106993 0.105508 0.113063 0.089087 0.098259 0.119341 0.078352 0.138036 0.090871 0.148749 0.108400 0.124730 0.117316 0.118943 0.118525 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 17.0852 8.3011 7.0169 7.2781 5.6428 6.2628 5.7803 6.0993 6.2820 5.9938 6.2197 6.1835 6.0671 6.1927 6.2180 6.1118 6.1153 6.1214 5.9927 5.9139 0.9096 0.8882 0.8930 0.8945 0.8869 0.9109 0.9017 0.8807 0.9216 0.8620 0.9091 0.8513 0.8916 0.8753 0.8827 0.8811 0.8815 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 -0.0852 -0.3011 -0.0169 -0.2781 0.3572 -0.2628 0.2197 -0.0993 -0.2820 0.0062 -0.2197 -0.1835 -0.0671 -0.1927 -0.2180 -0.1118 -0.1153 -0.1214 0.0073 0.0861 0.0904 0.1118 0.1070 0.1055 0.1131 0.0891 0.0983 0.1193 0.0784 0.1380 0.0909 0.1487 0.1084 0.1247 0.1173 0.1189 0.1185 1.2212 1.9750 2.8570 3.1263 3.8650 3.8916 3.8575 3.6026 3.8713 3.6799 3.9966 3.9782 4.1419 4.0190 4.0604 3.8832 4.0154 4.0122 4.0157 3.9263 1.0153 1.0129 0.9900 1.0070 1.0046 1.0003 0.9971 1.0050 0.9900 1.0401 1.0180 1.0084 1.0151 1.0026 1.0149 1.0128 1.0009 1.2212 1.9750 2.8570 3.1263 3.8650 3.8916 3.8575 3.6026 3.8713 3.6799 3.9966 3.9782 4.1419 4.0190 4.0604 3.8832 4.0154 4.0122 4.0157 3.9263 1.0153 1.0129 0.9900 1.0070 1.0046 1.0003 0.9971 1.0050 0.9900 1.0401 1.0180 1.0084 1.0151 1.0026 1.0149 1.0128 1.0009 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.8388 0.9774 1.0130 0.9357 1.5537 1.4727 0.9036 0.8791 0.9152 0.9069 1.0140 1.0035 0.8986 0.9760 1.3629 1.3550 0.9806 0.9947 0.9882 1.3737 1.3702 0.9854 0.9898 0.9743 1.4637 0.9739 1.0337 1.4499 0.9559 1.4774 0.9779 1.3972 0.9829 1.4061 0.9725 1.3906 0.9724 0.9951 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 -0.020620916 -1264.891047909175 30.34329 -28.71386 1.62943 1.79072 -2.29369 -0.50296 3.05926 -2.82043 0.23883 1.72193 4.37680