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 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 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 5 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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 1067 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 779 ENuc 1620.0797993166 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 7.027e-06 Time for diagonalization 0.447 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.250 sec Total time needed 0.702 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 1 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1645.84629812 1620.07979932 -3265.92609744 -5475.53753822 2209.61144079 -3287.34425982 1641.49796170 2.00264901 75.999812082194 75.999812082194 151.999624164388 -112.973071681050 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5635 -2765.4593 -524.7260 -394.0235 -392.4313 -281.9535 -281.8690 -281.1660 -280.8994 -280.6875 -280.6761 -280.6673 -280.4882 -280.4585 -280.3447 -280.3437 -280.3227 -280.2647 -280.0784 -260.8633 -260.7590 -199.7006 -199.5967 -199.4669 -199.4584 -199.3621 -199.3541 -33.5258 -29.1805 -28.4889 -27.6967 -27.2297 -25.9846 -25.6961 -24.6120 -24.0274 -23.6276 -22.9533 -21.5677 -20.4809 -20.3560 -20.0175 -19.7508 -18.5237 -17.7160 -17.3008 -16.7215 -16.4547 -16.2730 -16.1439 -15.7680 -15.4850 -15.4120 -14.8863 -14.5833 -14.4175 -14.2312 -13.8712 -13.8084 -13.6238 -13.4143 -13.2147 -12.9458 -12.8754 -12.7736 -12.4317 -11.6440 -11.5359 -11.3188 -10.5301 -10.3496 -9.7945 -9.6896 -9.5195 -9.3595 -9.1977 0.8987 1.0020 1.1593 1.2375 2.2051 2.4301 3.3049 3.6887 3.7363 3.8848 3.9866 4.3100 4.5215 4.5949 4.8135 4.9708 5.0919 5.2436 5.3340 5.4626 5.6183 5.7796 5.8771 6.1121 6.2285 6.3930 6.8554 6.8853 7.0263 7.2667 7.5220 7.5849 7.7648 7.8041 8.1172 8.2796 8.3709 8.5257 8.6775 8.8328 8.9200 9.1148 9.1942 9.2878 9.5229 9.7388 9.9713 10.0603 10.1561 10.2567 10.4604 10.6058 10.6704 10.8750 11.0541 11.1036 11.2117 11.3091 11.5547 11.6953 11.7416 11.8688 11.9775 12.1240 12.2215 12.3167 12.5672 12.6637 12.8270 12.9947 13.2160 13.2930 13.3169 13.5320 13.5848 13.6360 13.7811 13.9623 14.0868 14.2019 14.2207 14.3543 14.4797 14.6043 14.6808 14.7639 14.9759 15.0142 15.1127 15.3681 15.6157 15.7646 16.0907 16.1384 16.1967 16.3646 16.6183 16.6646 16.8354 17.0974 17.3766 17.4549 17.5429 17.7862 17.9415 18.1802 18.2842 18.4123 18.6265 18.9238 19.0586 19.1995 19.4568 19.6709 19.8393 20.0229 20.4170 20.5320 20.6900 20.7319 20.9543 21.2238 21.4007 21.4498 21.5678 21.8499 22.0716 22.2681 22.3435 22.5370 22.6921 22.8462 23.1418 23.2367 23.3666 23.5764 23.7186 23.7907 24.1149 24.5217 24.6754 24.8186 25.0701 25.2844 25.7518 25.9111 26.1737 26.4453 26.5803 26.8132 27.0026 27.0483 27.2541 27.4930 27.9572 28.1018 28.1525 28.1974 28.4944 28.8347 29.0543 29.3683 29.5372 29.8758 30.0373 30.1121 30.1585 30.3956 30.6784 30.8628 30.8961 31.1043 31.4149 31.5153 31.5946 32.0230 32.2787 32.6276 32.9000 33.0361 33.2152 33.4214 33.5780 33.6214 33.8770 34.3699 34.5174 34.6985 35.2206 35.3197 35.4845 35.7097 36.0531 36.0790 36.4683 36.5934 37.0442 37.0663 37.2860 37.5387 37.7702 37.9324 38.2582 38.3592 38.5501 38.7460 38.8152 38.9642 39.1338 39.3919 39.5580 39.5833 39.8382 39.9764 40.2604 40.6174 40.7362 40.8447 41.1050 41.5240 41.5898 41.8662 42.1961 42.4226 42.5224 43.0960 43.2474 43.2860 43.5453 43.6162 43.6928 44.0014 44.1725 44.4690 44.5258 44.7193 45.1379 45.4246 45.4682 45.7296 45.9548 46.2272 46.3932 46.5131 46.7578 47.1424 47.3428 47.8444 47.9630 48.0528 48.1152 48.5693 48.6870 48.8246 49.1359 49.6149 49.7150 49.8626 50.3122 50.5577 50.8208 50.9152 51.2821 51.5451 51.5763 51.6859 51.8300 51.9256 52.0946 52.6844 52.9134 52.9878 53.1623 53.5780 53.9123 53.9696 54.3202 54.6190 54.7596 54.9793 55.3214 55.5094 55.7736 56.1471 56.3617 57.1057 57.3473 57.3898 58.0486 58.1694 58.2584 58.5087 58.5437 59.2691 59.3739 59.4582 59.5317 59.7741 59.9174 60.0378 60.2524 60.5947 60.9311 61.1110 61.2822 61.4315 61.9044 62.6456 62.7937 62.9740 63.5502 63.7275 63.7854 64.0663 64.5110 64.6619 64.7250 64.8412 65.2781 65.4855 65.6996 65.8667 66.0475 66.2764 66.4235 66.7666 66.8329 67.1280 67.5067 67.9204 68.4472 68.7334 69.2301 69.4489 69.7124 70.1316 70.4047 71.0131 71.3241 71.5781 71.7836 72.0561 72.5238 73.0235 73.4701 74.1365 74.4512 74.6414 75.2597 75.6108 75.9629 76.0896 76.4256 76.5149 76.5932 77.1829 77.4101 77.5736 77.8538 78.0677 78.2689 78.5899 78.6786 78.7724 78.9804 78.9963 79.1722 79.4907 79.7765 79.9146 80.3560 80.7392 80.9340 81.0535 81.2553 81.4982 81.7081 81.8608 81.9911 82.1542 82.2371 82.2581 82.6276 82.9327 83.2057 83.3205 83.5647 83.6708 83.8758 83.9664 84.2011 84.2923 84.5344 84.5948 84.9307 85.1310 85.3517 85.4859 85.7959 86.0568 86.1540 86.4277 86.5117 86.6971 87.2517 87.2984 87.4882 87.7134 87.9610 88.1640 88.3093 88.5500 88.9590 89.0382 89.1731 89.2870 89.6890 89.7749 89.8536 90.1386 90.6671 90.8702 91.1553 91.3651 91.5891 91.7800 91.8654 92.0341 92.3592 92.5348 92.6253 92.8086 92.9400 93.2398 93.5161 93.9879 94.0009 94.1015 94.3330 94.6337 94.8716 94.9378 95.3013 95.4031 95.5451 95.6400 95.8441 96.0810 96.2943 96.4007 96.7054 96.7932 96.9587 97.2007 97.3976 97.6231 98.0207 98.1416 98.6947 98.8108 99.2918 99.3133 99.4356 99.5760 99.8896 100.1223 100.3363 100.3953 100.5091 100.8050 100.9867 101.3991 101.7861 102.0365 102.1888 102.5017 102.7354 103.1305 103.6321 103.9028 104.0284 104.1226 104.5595 104.8141 105.0476 105.0795 105.2522 105.6910 105.9051 106.0181 106.2816 106.6048 106.7025 107.0868 107.1160 107.3144 107.5151 107.6657 107.7617 108.0781 108.1670 108.2274 108.6981 109.0263 109.3559 109.8873 110.0523 110.1161 110.2123 110.5331 110.6397 111.1356 111.4239 111.7514 112.0680 112.4531 112.6908 112.7782 113.1781 113.3567 113.7742 114.0663 114.2135 114.2663 114.4696 114.8799 115.1396 115.4382 115.6299 115.9280 116.2003 116.3236 116.4048 116.6802 117.0561 117.4627 117.5327 117.7208 117.8149 118.0044 118.5311 118.6232 119.1372 119.3199 119.5992 119.8813 120.1313 120.2792 120.6533 121.0766 121.4056 121.6490 121.6781 122.0110 122.4823 122.9370 123.3305 123.3882 123.7218 123.8785 124.1101 124.2871 124.9773 125.3858 125.7146 125.7934 126.0886 126.6200 126.9732 127.3458 128.2506 129.2715 129.5813 129.7645 130.4385 130.7994 130.9104 131.1919 131.4539 132.1704 132.3047 133.2572 133.3420 133.7136 134.1261 134.5229 134.7912 134.8487 135.2736 135.3237 135.4214 135.7652 135.9927 136.4222 136.7147 137.1642 137.7240 138.0475 138.5291 139.1434 139.4412 139.7423 140.0797 140.3526 140.6904 141.0648 141.8495 142.2325 142.5505 142.8211 143.0680 143.2992 143.4091 143.8778 144.8889 145.1445 145.2157 145.5991 146.2159 146.2436 146.8017 147.0779 147.4225 147.8912 148.3332 148.5879 149.5400 149.6317 150.0136 150.4303 150.6761 151.0382 151.1995 152.0523 152.4924 152.9105 154.0337 154.1886 154.9437 155.5493 155.7515 156.3773 156.9385 157.8588 158.1745 158.3889 158.8752 159.1515 160.1422 161.1331 162.8239 163.9968 165.0754 165.1149 165.8035 168.0769 170.4272 171.5070 172.2943 173.8586 180.5041 184.0249 185.9301 187.5184 190.5741 196.6419 202.3825 214.9197 221.4535 222.5262 222.8801 223.2964 224.1337 224.2062 227.1060 227.8301 229.1020 230.3271 294.7140 295.1956 297.2349 298.7397 312.3469 313.1952 611.3205 622.3857 628.2665 631.9143 632.5138 633.3570 634.5867 634.9879 637.1415 639.7276 641.8150 643.9476 649.1813 652.1279 712.9920 715.8221 883.1590 888.5647 1205.7936 -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 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 -0.060825 -0.067596 -0.194689 -0.087013 -0.280434 -0.057194 0.088614 -0.018893 0.017282 0.051984 -0.106956 -0.161347 -0.022181 -0.178803 -0.142019 0.111646 -0.110114 0.004696 -0.120492 0.101002 0.101830 0.118495 0.126205 0.101570 0.115527 0.124378 0.125569 0.119338 0.104918 0.094612 0.100889 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 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 17.0608 17.0676 8.1947 7.0870 7.2804 6.0572 5.9114 6.0189 5.9827 5.9480 6.1070 6.1613 6.0222 6.1788 6.1420 5.8884 6.1101 5.9953 6.1205 0.8990 0.8982 0.8815 0.8738 0.8984 0.8845 0.8756 0.8744 0.8807 0.8951 0.9054 0.8991 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 -0.0608 -0.0676 -0.1947 -0.0870 -0.2804 -0.0572 0.0886 -0.0189 0.0173 0.0520 -0.1070 -0.1613 -0.0222 -0.1788 -0.1420 0.1116 -0.1101 0.0047 -0.1205 0.1010 0.1018 0.1185 0.1262 0.1016 0.1155 0.1244 0.1256 0.1193 0.1049 0.0946 0.1009 1.2664 1.2368 1.9670 2.9473 3.1023 3.8256 3.8735 3.6638 3.5539 3.9565 3.9521 3.9903 4.0784 4.1146 4.0390 3.9175 3.8876 4.0264 3.9247 1.0326 1.0204 1.0110 1.0179 1.0114 1.0247 1.0114 1.0004 1.0005 0.9956 0.9955 0.9954 1.2664 1.2368 1.9670 2.9473 3.1023 3.8256 3.8735 3.6638 3.5539 3.9565 3.9521 3.9903 4.0784 4.1146 4.0390 3.9175 3.8876 4.0264 3.9247 1.0326 1.0204 1.0110 1.0179 1.0114 1.0247 1.0114 1.0004 1.0005 0.9956 0.9955 0.9954 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1055 1.0154 0.8987 0.9469 1.9381 1.5147 1.4839 0.9465 0.8348 1.0093 1.0155 0.9211 1.3124 1.3464 1.3793 1.3415 1.4415 1.4668 0.9830 1.4583 0.9815 1.0250 1.4092 0.9581 1.3926 0.9687 1.3938 0.9801 0.9932 0.9825 0.9807 0.9818 0 9 1 15 2 3 2 18 3 6 4 12 4 17 5 6 5 8 5 19 5 20 6 7 7 9 7 10 8 11 8 12 9 13 10 14 10 21 11 16 11 22 12 23 13 15 13 24 14 15 14 25 16 17 16 26 17 27 18 28 18 29 18 30 -0.015805092 -1645.862103210924 21.36252 -20.69861 0.66391 -4.01333 3.29560 -0.71773 9.82471 -9.23796 0.58675 1.14026 2.89831