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 1602.5845062506 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 7.414e-06 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.602 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1645.84660701 1602.58450625 -3248.43111326 -5440.50350872 2192.07239546 -3287.32428835 1641.47768133 2.00266158 76.000158932996 76.000158932996 152.000317865992 -112.970551364826 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 -2765.6131 -2765.4852 -524.8510 -394.0133 -392.3804 -281.9832 -281.9003 -281.2101 -280.9921 -280.7037 -280.6227 -280.6076 -280.5173 -280.4436 -280.3575 -280.3484 -280.2748 -280.2395 -279.9974 -260.9138 -260.7849 -199.7513 -199.6227 -199.5174 -199.5083 -199.3881 -199.3796 -33.5773 -29.1220 -28.5352 -27.7168 -27.2607 -25.9815 -25.6505 -24.5649 -24.0576 -23.6772 -22.7740 -21.8872 -20.4340 -20.3261 -19.9498 -19.6938 -18.5847 -17.4821 -17.2881 -16.6429 -16.4925 -16.4687 -16.0234 -15.8809 -15.5143 -15.4001 -14.9014 -14.5634 -14.5085 -14.3463 -13.8722 -13.8276 -13.7059 -13.2324 -13.1618 -13.0108 -12.8993 -12.7134 -12.3907 -11.7096 -11.5408 -11.3429 -10.6825 -10.2416 -9.9198 -9.6709 -9.5492 -9.4052 -9.0322 0.7199 0.9788 1.1951 1.3484 2.2458 2.5079 3.2021 3.6517 3.7150 3.8998 4.0545 4.1659 4.5010 4.6484 4.8279 4.9387 5.1230 5.1856 5.4329 5.4767 5.7172 5.7861 6.1163 6.1702 6.3065 6.6128 6.7673 7.0065 7.0335 7.2409 7.5336 7.8183 7.8389 8.0481 8.1014 8.2078 8.3793 8.4042 8.5412 8.7065 8.7804 8.8170 9.1914 9.2982 9.4707 9.6984 9.8784 10.0049 10.0902 10.2148 10.5589 10.7303 10.7607 10.8574 11.1437 11.1780 11.2599 11.2997 11.3828 11.5279 11.6739 11.8089 11.9443 12.1775 12.2269 12.3287 12.4182 12.6554 12.9195 13.0007 13.0527 13.1334 13.3274 13.4884 13.6365 13.7693 13.7734 13.8939 14.0731 14.1944 14.2506 14.3432 14.5280 14.5792 14.6709 14.7712 14.8835 15.0661 15.2127 15.3928 15.6880 15.7511 15.8452 16.2123 16.3521 16.5005 16.6824 16.7391 17.0098 17.1039 17.3608 17.4859 17.8041 17.9334 18.1284 18.2443 18.3592 18.6119 18.8206 19.0121 19.0678 19.3245 19.4301 19.6506 19.7545 19.9341 20.1334 20.2827 20.5550 20.7503 20.9229 21.0276 21.2216 21.4618 21.5910 21.9271 22.0068 22.1483 22.3036 22.3864 22.5582 22.7325 23.1055 23.1419 23.4276 23.6975 23.9727 24.0999 24.3100 24.5755 24.6755 24.7012 25.1077 25.2078 25.6220 25.9426 26.1569 26.2034 26.3544 26.5764 26.7820 27.2578 27.2726 27.5044 27.7417 28.1047 28.2136 28.4839 28.5562 28.8156 29.0421 29.5182 29.6009 29.7592 29.8974 30.1865 30.3117 30.4234 30.5985 30.6207 30.7176 31.0857 31.2093 31.5969 31.7105 32.1215 32.3241 32.5278 32.6558 32.7902 32.9627 33.2631 33.7595 33.8056 33.9990 34.3132 34.4983 34.8892 34.9127 35.1068 35.4152 35.6088 36.0049 36.2114 36.2648 36.4679 36.7616 36.9772 37.1287 37.2652 37.6794 37.8884 38.0645 38.2003 38.3349 38.4386 38.6610 38.9997 39.0320 39.3886 39.5474 39.6651 39.8693 40.1901 40.4005 40.5695 40.7087 40.7780 41.0151 41.2906 41.6061 42.0258 42.2991 42.4730 42.6119 42.7800 42.9318 43.1213 43.4545 43.5431 43.6802 43.9467 44.1658 44.4630 44.5155 44.8289 44.9944 45.2042 45.3585 45.5350 45.8513 46.1213 46.4950 46.6026 46.7484 46.9756 47.0802 47.5425 47.6631 48.0556 48.2328 48.4119 48.6953 48.9713 49.1477 49.5638 49.7825 49.8582 49.9915 50.2054 50.8808 51.0080 51.0344 51.1258 51.4574 51.6400 51.9259 52.0249 52.1468 52.5358 52.6688 52.7119 52.7589 53.1404 53.3775 54.1043 54.3492 54.7256 54.7776 55.1374 55.4450 55.7540 55.9015 56.4035 56.6246 56.9121 57.1748 57.5684 57.7109 57.8209 58.1892 58.2995 58.5334 59.0905 59.1956 59.3146 59.3775 59.5662 59.8240 60.0049 60.2048 60.7929 60.8883 60.9696 61.3323 61.3857 61.9151 62.6289 62.9235 62.9703 63.3140 63.7268 63.9772 64.3325 64.4246 64.5505 64.7374 64.7936 65.2545 65.4217 65.7586 65.8266 65.8508 66.2665 66.5531 66.7881 67.1949 67.2990 67.5495 67.9814 68.3073 68.5774 68.9241 69.3850 69.8904 70.2481 70.3903 71.0132 71.0925 71.3717 72.1083 72.1153 72.4075 73.0080 73.3962 73.8787 74.4114 74.8637 75.4034 75.5155 75.7362 75.8774 76.1235 76.3628 76.5621 76.7491 77.2315 77.6888 77.8636 78.2200 78.3741 78.4749 78.5727 78.7319 78.8726 79.2112 79.2946 79.6847 79.9125 80.0649 80.1873 80.5755 80.9632 81.0115 81.1590 81.3990 81.5019 81.6685 81.7161 81.8944 82.0884 82.3423 82.4862 82.9118 83.0581 83.1242 83.4749 83.7674 83.7886 83.8936 84.2393 84.4240 84.5681 84.6319 84.7930 84.8070 85.3466 85.5829 85.6113 86.0268 86.2617 86.3212 86.5675 86.6893 86.9665 87.1720 87.3031 87.6958 87.9225 87.9346 88.2191 88.4976 88.5907 88.8946 88.9862 89.1732 89.4922 89.6953 89.8973 90.1754 90.3811 90.6676 90.8648 91.0923 91.2459 91.3411 91.8131 92.2276 92.4496 92.4865 92.6111 92.8515 93.1108 93.1621 93.3183 93.6275 93.7694 93.9938 94.1929 94.5106 94.5546 94.7013 95.0114 95.3010 95.4529 95.8669 96.0519 96.1000 96.2990 96.4286 96.6069 96.9624 97.0990 97.3916 97.5560 97.7448 97.9806 98.2215 98.4119 98.6749 99.0794 99.2232 99.3044 99.8006 99.8635 100.0882 100.2200 100.4631 100.7253 100.7557 100.9850 101.2740 101.9290 102.0679 102.4817 102.7004 102.8323 103.1203 103.5879 103.7280 103.8495 104.0598 104.5738 104.7182 105.1161 105.2208 105.3243 105.7152 105.8214 105.8761 105.9415 106.1911 106.5490 106.8553 107.2687 107.4471 107.5484 107.6150 107.8000 108.2268 108.3480 108.4907 108.8795 109.1701 109.7194 109.7648 109.9966 110.2537 110.5453 110.6150 110.8688 110.9403 111.1173 111.8703 112.1592 112.4020 112.4351 112.9505 112.9915 113.3171 113.6367 113.8404 114.0059 114.3345 114.6012 114.6304 114.8701 115.2373 115.5757 115.9168 116.2398 116.4535 116.5711 116.9378 117.1796 117.2469 117.4612 117.7202 118.0034 118.3463 118.4252 118.7703 119.3081 119.6166 119.6962 119.9332 120.1594 120.4045 120.5584 120.8366 121.1599 121.6611 121.8419 122.4148 122.4948 122.9057 123.0215 123.4040 123.6322 123.9109 124.2408 124.4160 124.6637 125.1793 125.7140 125.8862 126.1329 126.3220 126.8450 127.8445 128.4152 129.0858 129.3267 130.0738 130.5036 130.7582 130.7944 131.0924 131.4963 131.9393 132.6004 132.9487 133.5688 133.6898 134.1691 134.3198 134.5860 134.6841 135.1839 135.3020 135.4390 135.7366 135.9309 136.8428 136.8752 136.9807 137.5922 137.9422 138.1753 138.5898 139.1451 139.5744 140.0034 140.5024 140.7929 141.0175 141.5094 142.4319 142.4740 142.8019 143.4302 143.4444 143.6873 144.0707 144.5135 144.7978 145.3543 145.3945 145.9791 146.1957 146.5700 147.0612 147.2230 147.7596 148.4035 148.9025 149.2277 149.4881 149.8613 150.3151 150.5463 151.2930 151.5061 152.1540 152.5678 152.9317 153.8744 154.0593 154.7658 155.3536 156.1603 156.6305 157.0253 157.5001 158.0232 158.6242 158.8436 159.5658 160.1021 160.6167 162.8705 163.5646 164.7146 164.8765 165.6734 168.0007 170.5190 171.4732 172.3606 173.8423 180.3933 184.1153 185.9424 187.5620 190.5292 196.1188 202.6073 214.7893 221.4238 222.5283 222.7842 223.2714 223.7470 224.1814 227.0683 227.6966 229.0605 230.2846 294.6903 295.2345 297.2195 298.5804 312.2248 313.1108 609.8925 622.3178 627.8517 631.2789 632.1026 633.0245 634.7955 634.9497 636.5762 639.2578 641.7742 644.1444 649.4724 651.5047 713.0456 715.5218 882.6909 888.5628 1205.8143 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 -0.062955 -0.066040 -0.212187 -0.099359 -0.284236 -0.083472 0.102982 0.020102 0.029623 0.046004 -0.141880 -0.126394 -0.056489 -0.164468 -0.137393 0.106103 -0.118317 0.006153 -0.112679 0.112867 0.099140 0.127385 0.119214 0.107325 0.117294 0.125752 0.123454 0.118313 0.105199 0.099371 0.099585 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 17.0630 17.0660 8.2122 7.0994 7.2842 6.0835 5.8970 5.9799 5.9704 5.9540 6.1419 6.1264 6.0565 6.1645 6.1374 5.8939 6.1183 5.9938 6.1127 0.8871 0.9009 0.8726 0.8808 0.8927 0.8827 0.8742 0.8765 0.8817 0.8948 0.9006 0.9004 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 -0.0630 -0.0660 -0.2122 -0.0994 -0.2842 -0.0835 0.1030 0.0201 0.0296 0.0460 -0.1419 -0.1264 -0.0565 -0.1645 -0.1374 0.1061 -0.1183 0.0062 -0.1127 0.1129 0.0991 0.1274 0.1192 0.1073 0.1173 0.1258 0.1235 0.1183 0.1052 0.0994 0.0996 1.2630 1.2387 1.9717 2.9200 3.1006 3.8398 3.8591 3.6401 3.5671 3.9199 3.9753 3.9919 4.0965 4.0835 4.0251 3.9293 3.9048 4.0217 3.9091 1.0202 1.0350 1.0151 1.0222 1.0081 1.0243 1.0109 1.0012 1.0007 0.9972 0.9955 0.9970 1.2630 1.2387 1.9717 2.9200 3.1006 3.8398 3.8591 3.6401 3.5671 3.9199 3.9753 3.9919 4.0965 4.0835 4.0251 3.9293 3.9048 4.0217 3.9091 1.0202 1.0350 1.0151 1.0222 1.0081 1.0243 1.0109 1.0012 1.0007 0.9972 0.9955 0.9970 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0971 1.0184 0.8827 0.9394 1.9066 1.5195 1.4782 0.9181 0.8301 1.0165 1.0170 0.9162 1.2864 1.3651 1.3851 1.3429 1.4344 1.4641 0.9758 1.4605 0.9736 1.0286 1.4036 0.9573 1.3943 0.9702 1.3987 0.9796 0.9948 0.9806 0.9830 0.9810 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 -0.015447693 -1645.862054705551 23.47328 -22.29361 1.17967 9.99607 -10.11543 -0.11936 -10.66956 10.44331 -0.22625 1.20709 3.06817