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 Cl Cl O 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 1 1 2 3 3 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 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;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 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1676.2840673191 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 6.863e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.544 sec 17 17 8 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;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 8 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1647.08134940 1676.28406732 -3323.36541672 -5588.66818352 2265.30276680 -3289.70350559 1642.62215619 2.00271468 76.999959722892 76.999959722892 153.999919445784 -113.423573875607 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8032 -2765.5402 -524.0791 -394.0209 -391.6519 -282.0777 -281.9402 -281.9023 -281.3865 -281.3004 -280.7736 -280.6916 -280.5982 -280.4201 -280.3937 -280.1770 -280.1107 -279.9020 -279.7089 -261.1028 -260.8396 -199.9378 -199.7075 -199.6995 -199.6772 -199.4430 -199.4345 -32.2915 -31.0860 -28.4867 -27.5517 -27.4006 -26.1596 -25.3093 -24.5640 -23.9697 -23.5686 -23.0480 -22.0769 -20.9427 -20.2476 -19.5353 -19.1822 -18.6805 -18.5162 -17.8366 -17.3593 -16.9715 -16.6692 -16.2842 -15.8841 -15.7049 -15.3315 -14.9728 -14.9395 -14.7691 -14.5932 -14.2134 -14.1489 -13.8890 -13.5424 -13.3082 -13.1682 -13.0824 -12.9061 -12.8011 -11.9612 -11.7885 -11.7136 -11.4326 -10.4558 -10.1847 -9.9261 -9.8443 -9.7409 -9.3103 -8.5511 0.8832 0.9287 1.8188 2.2947 2.5658 3.1084 3.5461 3.5744 3.6336 3.7905 3.9936 4.2122 4.3492 4.5040 4.5748 4.6881 4.8313 5.1486 5.2301 5.3342 5.4505 5.6476 5.6924 5.8455 6.0158 6.2266 6.4701 6.6773 6.8575 7.0646 7.2491 7.3962 7.5343 7.8665 8.0543 8.1346 8.2459 8.3578 8.4338 8.5748 8.6484 8.8531 8.9018 9.1186 9.2559 9.3962 9.5146 9.6878 9.8168 10.0988 10.2036 10.3378 10.5087 10.5488 10.7713 10.7920 10.9472 10.9710 11.2698 11.3726 11.5580 11.5698 11.7612 11.8579 11.9659 12.1126 12.1561 12.2700 12.5838 12.6335 12.8195 12.9227 13.0479 13.2285 13.3916 13.4762 13.5538 13.6770 13.7258 13.8788 14.0683 14.1416 14.1881 14.2802 14.4114 14.4859 14.8215 14.8675 14.8850 15.0339 15.2194 15.4598 15.5692 15.8304 15.9023 16.1796 16.3562 16.5245 16.5844 16.7897 16.8465 17.1596 17.2419 17.3180 17.3786 17.5905 17.7058 17.9883 18.0559 18.0674 18.3261 18.4460 18.5485 18.8959 19.0049 19.4052 19.5339 19.7088 19.8434 20.2080 20.2751 20.5758 20.7792 21.1248 21.1534 21.2484 21.4439 21.6658 21.7567 21.9265 21.9811 22.0572 22.3026 22.4535 22.7211 22.9751 23.1189 23.2977 23.4239 23.7049 23.7557 24.1765 24.4041 24.7304 24.8924 25.1321 25.1875 25.8496 26.2087 26.3659 26.5389 26.6634 26.8703 27.1439 27.4949 27.5332 27.7977 28.0144 28.2854 28.4022 28.5181 28.7010 28.8345 29.0003 29.3098 29.3591 29.6087 29.9167 30.0609 30.2102 30.2618 30.4999 30.5831 30.8930 30.9503 31.2033 31.3693 31.5537 31.7779 31.9578 32.1218 32.3191 32.5339 32.8021 32.8536 33.0761 33.2174 33.4522 33.7494 34.0458 34.2907 34.5488 34.8594 34.9731 35.3090 35.4821 35.6910 35.8492 35.9135 36.1361 36.1928 36.7513 36.7961 37.0590 37.1357 37.2583 37.6535 37.8228 37.8800 38.1926 38.3675 38.4913 38.7909 38.8480 39.1240 39.2021 39.4711 39.6042 39.9044 40.1884 40.4294 40.5878 40.8225 41.2308 41.3993 41.7541 41.8405 42.0132 42.3233 42.3606 42.4558 42.7538 42.9033 43.1858 43.3073 43.3933 43.6218 43.8404 43.9982 44.2677 44.3529 44.3819 44.5515 44.8160 44.9554 45.1834 45.4838 45.6856 45.9196 46.1126 46.3986 46.6130 46.7799 47.0602 47.3285 47.8102 47.9052 48.2275 48.3070 48.3564 48.5611 48.7414 49.1254 49.2460 49.4546 49.8354 50.0306 50.3691 50.4652 50.6472 50.9259 51.1286 51.4283 51.5535 51.8847 51.9407 52.0607 52.4603 52.5523 52.6248 52.9021 53.5591 53.6935 54.0047 54.1094 54.4954 54.6722 55.0599 55.4454 55.6197 55.8222 56.3541 56.6144 56.7470 57.3422 57.4578 57.7234 57.9828 58.0955 58.1733 58.3599 58.7947 59.0168 59.3194 59.5744 59.6685 59.8469 60.0332 60.2231 60.5060 60.9243 61.1881 61.4928 61.7186 61.9972 62.4481 62.5387 62.8354 62.9644 63.0836 63.6614 64.0068 64.1272 64.2783 64.5501 64.6629 64.9007 65.0251 65.6015 65.6344 65.7229 66.0180 66.3405 66.6374 66.8145 67.1989 67.3124 67.7468 67.9964 68.1209 68.5697 68.7028 69.3252 70.2156 70.4591 70.9991 71.1987 71.3755 72.1109 72.6037 72.7252 73.0160 73.6121 73.8065 74.1333 74.3734 74.9101 75.0130 75.0716 75.2053 75.5455 75.8249 76.1381 76.3896 76.7454 76.9727 77.0763 77.2112 77.5024 78.1065 78.2206 78.5322 78.7616 78.9094 79.4131 79.5215 79.6526 79.9114 79.9762 80.2002 80.3421 80.5034 80.7452 81.0486 81.0916 81.1259 81.5385 81.6639 81.7832 82.0320 82.0941 82.2848 82.5115 82.7213 82.8309 83.2211 83.2960 83.4633 83.6436 83.7139 83.9681 84.2254 84.2392 84.5253 84.8519 84.9007 85.2658 85.3553 85.5363 85.6778 86.0377 86.1966 86.2156 86.7106 86.9127 86.9911 87.3833 87.5421 87.7654 87.9624 88.0733 88.4183 88.4859 88.8707 89.0147 89.0790 89.4472 89.5867 89.8329 89.9966 90.2199 90.4009 90.4551 90.5886 90.6253 90.9439 91.0060 91.1622 91.4190 91.8044 91.9461 92.0310 92.2342 92.4700 92.6989 92.7248 92.9153 93.3146 93.5482 93.6685 93.8077 94.1632 94.5072 94.6720 94.8896 95.2099 95.4495 95.4657 95.7752 95.8752 95.9932 96.1425 96.4534 96.7797 97.1019 97.1604 97.2550 97.4988 97.6942 98.1302 98.1985 98.3981 98.6949 98.7430 99.2525 99.4111 99.4517 99.8114 100.0395 100.4346 100.5983 100.9460 101.1037 101.2398 101.5485 101.8021 102.1065 102.2951 102.6407 102.8195 103.0263 103.2442 103.5439 103.6385 103.8407 104.0137 104.4021 104.6094 104.7634 104.9185 105.1744 105.4297 105.4788 105.9171 106.0378 106.1776 106.2972 106.6341 106.8051 106.9404 107.0783 107.2484 107.6984 107.8379 108.0604 108.2211 108.7328 108.8408 109.1809 109.2281 109.5144 109.7139 109.8530 110.1145 110.3398 110.7072 110.8621 111.0426 111.1526 111.3906 111.5365 111.8969 112.2730 112.4070 112.5696 112.7736 113.1639 113.6061 113.7973 113.8860 114.3006 114.6248 114.8310 115.0781 115.2906 115.6306 115.8979 116.1942 116.2535 116.3926 116.6387 116.9524 117.1847 117.4377 117.7239 118.0703 118.1797 118.3452 118.7211 119.1143 119.3723 119.7487 119.8450 120.1481 120.3303 120.5198 121.2113 121.5082 121.5288 121.6138 121.9022 122.0979 122.6294 122.6488 123.3338 123.6339 123.8828 124.2154 124.4890 125.0702 125.4552 126.1188 126.3340 126.6285 127.1181 127.3301 127.5921 127.7534 128.7950 129.2419 129.2861 129.5034 129.7298 130.2960 130.7242 131.1718 131.5978 131.7445 131.8840 132.3351 132.8019 133.0250 133.6921 133.8019 134.4311 134.5351 134.6288 134.9517 135.1097 135.4258 135.5332 135.7595 135.8872 135.9719 136.4676 137.1754 137.4970 138.0138 138.2970 138.5946 138.8941 139.4469 139.6103 140.1376 140.6372 140.7455 141.2498 141.7300 141.9634 142.5010 143.1769 143.2857 143.7977 144.0192 144.2140 144.6585 144.8186 145.2562 145.5831 145.9999 146.5990 146.9405 147.1037 147.4940 147.6869 148.2140 148.6877 148.7638 149.0287 149.9520 150.0767 150.9376 151.4312 151.7255 152.0804 152.6537 152.9554 153.4966 153.6636 154.0802 154.3281 154.5051 154.9571 155.2615 155.7191 155.8395 156.7229 157.2525 157.7109 158.0533 158.8677 158.9740 159.5233 160.6416 161.5481 162.7350 163.0591 164.3580 164.5542 165.5675 167.7201 169.3267 170.0294 171.7179 173.7231 174.2837 175.1016 176.1891 177.6029 186.3739 188.7590 190.9951 196.6120 203.2334 207.4577 221.3839 222.1931 222.7764 223.2406 223.6183 223.8845 227.1667 227.5535 228.9069 230.0769 294.6378 294.9138 297.1948 298.7605 312.2103 312.8715 612.6191 622.4543 625.8795 630.8597 632.5615 633.8151 635.2055 636.7254 638.0906 643.2195 645.6451 645.7776 647.5567 651.6277 713.0755 714.8362 883.8592 906.3782 1214.2268 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 Cl Cl O 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 -0.075507 -0.065619 -0.342717 -0.039183 -0.306307 0.227457 -0.131138 -0.037762 -0.016147 -0.115646 -0.124634 0.037059 0.066959 -0.143173 -0.150619 0.099586 -0.102520 -0.167060 -0.199948 0.098401 0.116009 0.115345 0.140861 0.139425 0.130419 0.092998 0.090146 0.115975 0.128533 0.124360 0.102315 0.106107 0.086025 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 Cl Cl O 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 17.0755 17.0656 8.3427 7.0392 7.3063 5.7725 6.1311 6.0378 6.0161 6.1156 6.1246 5.9629 5.9330 6.1432 6.1506 5.9004 6.1025 6.1671 6.1999 0.9016 0.8840 0.8847 0.8591 0.8606 0.8696 0.9070 0.9099 0.8840 0.8715 0.8756 0.8977 0.8939 0.9140 17.0000 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 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 -0.0755 -0.0656 -0.3427 -0.0392 -0.3063 0.2275 -0.1311 -0.0378 -0.0161 -0.1156 -0.1246 0.0371 0.0670 -0.1432 -0.1506 0.0996 -0.1025 -0.1671 -0.1999 0.0984 0.1160 0.1153 0.1409 0.1394 0.1304 0.0930 0.0901 0.1160 0.1285 0.1244 0.1023 0.1061 0.0860 1.2561 1.2389 1.9729 3.2811 3.1326 3.7725 3.9101 3.4621 3.9805 3.8842 3.8860 4.0487 3.8914 4.0779 4.0820 3.9222 4.0587 3.8780 3.9732 1.0082 1.0126 1.0085 1.0171 1.0009 1.0167 1.0015 0.9932 1.0223 1.0102 1.0107 1.0085 1.0087 1.0175 1.2561 1.2389 1.9729 3.2811 3.1326 3.7725 3.9101 3.4621 3.9805 3.8842 3.8860 4.0487 3.8914 4.0779 4.0820 3.9222 4.0587 3.8780 3.9732 1.0082 1.0126 1.0085 1.0171 1.0009 1.0167 1.0015 0.9932 1.0223 1.0102 1.0107 1.0085 1.0087 1.0175 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0876 1.0193 0.9764 0.9111 0.8883 1.1328 1.2260 1.6966 1.3597 0.8803 0.8389 1.0372 1.0059 1.0071 1.3030 1.2804 1.4345 1.4826 0.9922 1.6457 0.9692 0.9706 0.9569 0.9861 0.9807 1.4023 0.9592 1.3938 0.9693 0.9904 1.9164 0.9773 0.9941 0.9998 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.018228906 -1647.099578303722 -15.67629 16.15167 0.47538 18.49025 -17.38316 1.10708 8.18247 -9.19125 -1.00878 1.57139 3.99415