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 Cl Cl O O N 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 H 1 1 2 2 3 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 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:2.2744,-.4875,1.7374;3.0685,4.511,.0843;-1.547,-.1843,-.6426;-.5973,-.9994,1.223;-.4406,-2.7593,-.9816;-1.267,-2.9467,-2.0155;-1.516,-4.5878,-.5064;-.3217,-.4939,-.0499;-2.609,-.4967,.248;-1.8865,-.5601,1.5842;.377,-1.5839,-.8765;.5472,.7592,.0156;-3.7012,.5475,.1623;-4.3727,.6069,-1.2016;1.7113,.8388,.7787;.2004,1.8801,-.7326;2.4874,1.9881,.8058;.9601,3.0365,-.7249;-.6087,-3.7449,-.0862;2.104,3.0827,.0521;-1.8872,-4.0537,-1.6904;-3.0194,-1.4817,-.0133;-1.8532,.4245,2.07;-2.3196,-1.2788,2.2796;1.333,-1.8488,-.4259;.5669,-1.2134,-1.8826;-4.4473,.3123,.9276;-3.2851,1.5243,.4259;-3.6639,.8714,-1.9851;-4.8122,-.3552,-1.468;-5.1711,1.3482,-1.2097;-.6932,1.8491,-1.3388;3.3818,2.0237,1.4111;.6627,3.8907,-1.3163;-.052,-3.8039,.8358;-2.6298,-4.4984,-2.3341; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2021.4172009138 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 7.190e-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 0.235 sec Total time needed 0.517 sec 17 17 8 8 7 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:2.2744,-.4875,1.7374;3.0685,4.511,.0843;-1.547,-.1843,-.6426;-.5973,-.9994,1.223;-.4406,-2.7593,-.9816;-1.267,-2.9467,-2.0155;-1.516,-4.5878,-.5064;-.3217,-.4939,-.0499;-2.609,-.4967,.248;-1.8865,-.5601,1.5842;.377,-1.5839,-.8765;.5472,.7592,.0156;-3.7012,.5475,.1623;-4.3727,.6069,-1.2016;1.7113,.8388,.7787;.2004,1.8801,-.7326;2.4874,1.9881,.8058;.9601,3.0365,-.7249;-.6087,-3.7449,-.0862;2.104,3.0827,.0521;-1.8872,-4.0537,-1.6904;-3.0194,-1.4817,-.0133;-1.8532,.4245,2.07;-2.3196,-1.2788,2.2796;1.333,-1.8488,-.4259;.5669,-1.2134,-1.8826;-4.4473,.3123,.9276;-3.2851,1.5243,.4259;-3.6639,.8714,-1.9851;-4.8122,-.3552,-1.468;-5.1711,1.3482,-1.2097;-.6932,1.8491,-1.3388;3.3818,2.0237,1.4111;.6627,3.8907,-1.3163;-.052,-3.804,.8358;-2.6298,-4.4984,-2.3341; 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 8 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:2.2744,-.4875,1.7374;3.0685,4.511,.0843;-1.547,-.1843,-.6426;-.5973,-.9994,1.223;-.4406,-2.7593,-.9816;-1.267,-2.9467,-2.0155;-1.516,-4.5878,-.5064;-.3217,-.4939,-.0499;-2.609,-.4967,.248;-1.8865,-.5601,1.5842;.377,-1.5839,-.8765;.5472,.7592,.0156;-3.7012,.5475,.1623;-4.3727,.6069,-1.2016;1.7113,.8388,.7787;.2004,1.8801,-.7326;2.4874,1.9881,.8058;.9601,3.0365,-.7249;-.6087,-3.7449,-.0862;2.104,3.0827,.0521;-1.8872,-4.0537,-1.6904;-3.0194,-1.4817,-.0133;-1.8532,.4245,2.07;-2.3196,-1.2788,2.2796;1.333,-1.8488,-.4259;.5669,-1.2134,-1.8826;-4.4473,.3123,.9276;-3.2851,1.5243,.4259;-3.6639,.8714,-1.9851;-4.8122,-.3552,-1.468;-5.1711,1.3482,-1.2097;-.6932,1.8491,-1.3388;3.3818,2.0237,1.4111;.6627,3.8907,-1.3163;-.052,-3.8039,.8358;-2.6298,-4.4984,-2.3341; -1777.70275104 2021.41720091 -3799.11995196 -6456.10433334 2656.98438139 -3550.51541491 1772.81266387 2.00275838 85.000336060997 85.000336060997 170.000672121994 -124.637471915819 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5873 -2765.5859 -524.2204 -524.0628 -394.8600 -393.0019 -392.0883 -283.3640 -282.1047 -281.9793 -281.4574 -281.3751 -281.3453 -281.2096 -280.7303 -280.7189 -280.5819 -280.4857 -280.4437 -279.9329 -279.4620 -260.8891 -260.8868 -199.7284 -199.7243 -199.4945 -199.4901 -199.4816 -199.4792 -33.9282 -32.8961 -31.0475 -28.4698 -28.0153 -27.4376 -26.4317 -26.1381 -25.5631 -24.3954 -23.9179 -23.3765 -22.8808 -21.1691 -20.8338 -20.3068 -20.0983 -19.4541 -19.3610 -19.0686 -18.1062 -17.8312 -17.3421 -16.9053 -16.4227 -16.2110 -15.8494 -15.5174 -15.4350 -14.9993 -14.8869 -14.8582 -14.6144 -14.4440 -14.2039 -14.0097 -13.9348 -13.6936 -13.4478 -13.1389 -12.9614 -12.6744 -12.5162 -12.1058 -11.9246 -11.7349 -11.5883 -11.5591 -11.3470 -10.6944 -10.5398 -10.2455 -10.1193 -9.7590 -9.6806 -9.3256 0.8210 0.9136 2.2226 2.4030 2.9625 3.4477 3.5092 3.5385 3.6491 3.6926 4.2609 4.3457 4.3658 4.5523 4.7133 4.7431 4.9483 5.0171 5.0509 5.1930 5.3155 5.4875 5.5563 5.7755 5.8010 6.0830 6.3070 6.3910 6.6416 6.7513 6.9396 7.3404 7.3864 7.5171 7.5832 7.6609 7.7560 7.9046 8.1767 8.2316 8.3776 8.6148 8.6782 8.8126 8.9162 9.0419 9.2248 9.2654 9.3376 9.6482 9.6693 9.7906 10.1480 10.3565 10.3929 10.6138 10.6949 10.7829 10.9691 11.0008 11.1839 11.3003 11.4285 11.4438 11.6695 11.8190 11.8499 11.9689 12.1310 12.1980 12.2569 12.3643 12.5324 12.7014 12.7661 12.9690 13.0131 13.0700 13.1679 13.3440 13.5143 13.6302 13.7930 13.8867 13.9241 14.0181 14.1398 14.2452 14.3552 14.3706 14.5906 14.7100 14.7775 14.8550 14.9365 14.9687 15.0809 15.1338 15.5239 15.6599 15.9312 16.0124 16.2127 16.3028 16.3736 16.6610 16.7189 16.8976 17.0629 17.1783 17.3083 17.5218 17.6241 17.8026 17.8971 18.1747 18.2459 18.3949 18.7104 18.7362 18.9148 19.1765 19.2889 19.3896 19.5374 19.9260 20.0165 20.2352 20.5099 20.5998 20.7188 20.8612 21.1071 21.2309 21.4244 21.4746 21.6782 21.8669 22.2198 22.4131 22.5260 22.7211 22.9005 22.9945 23.0843 23.3254 23.6225 23.7648 23.9444 24.0927 24.2262 24.5408 24.6788 24.8606 25.0881 25.2551 25.3168 25.6478 25.8882 26.0762 26.3224 26.6845 26.6935 26.9949 27.0965 27.4638 27.6556 27.8593 28.0666 28.1700 28.2985 28.3687 28.4467 28.6222 28.9487 29.0169 29.1479 29.3937 29.5328 29.5886 29.9916 30.1008 30.1398 30.5225 30.5718 30.6695 31.0421 31.1288 31.3014 31.5240 31.7729 31.9728 32.2650 32.3076 32.6964 32.7924 33.1566 33.2310 33.4888 33.7413 33.8454 33.8972 34.0184 34.3151 34.4280 34.7157 34.8506 35.2950 35.5383 35.6377 35.9910 36.2282 36.4208 36.4698 36.7474 36.9169 37.1884 37.3864 37.5810 37.7247 37.7883 38.0537 38.1852 38.4595 38.6112 38.7572 38.9419 39.3219 39.4893 39.5820 39.6447 39.9063 40.1341 40.3180 40.4841 40.5301 40.8146 41.1483 41.3420 41.3721 41.6673 41.7064 41.8902 42.0621 42.1830 42.3494 42.4149 42.6788 42.7590 42.8866 43.0156 43.2633 43.3689 43.5169 43.7081 43.8086 43.9591 44.2153 44.2507 44.4948 44.6607 44.8693 45.2436 45.6312 45.7920 45.8746 45.9777 46.1459 46.3351 46.5790 46.6842 46.7177 47.0164 47.2405 47.7842 47.9762 48.3203 48.4146 48.5376 48.8267 48.9255 49.1977 49.4134 49.5094 49.9029 50.2665 50.5655 50.7256 51.1349 51.3358 51.4867 51.5823 51.6931 51.8875 52.1147 52.3164 52.3799 52.6811 52.7331 53.0204 53.2228 53.3265 53.6788 54.0804 54.1773 54.6119 54.9802 55.2752 55.8299 55.8678 56.3188 56.4975 56.6482 56.8630 57.0101 57.7696 57.8774 58.0669 58.2037 58.3057 58.5417 58.5821 58.8626 59.0439 59.2744 59.6715 59.7347 60.0086 60.1506 60.3545 60.5459 61.0612 61.2075 61.3811 61.4795 61.7008 61.9376 62.2137 62.6505 62.9550 63.2599 63.4224 63.8439 63.8895 64.0512 64.4337 64.4609 64.6083 64.8842 65.0445 65.1871 65.6093 65.6725 65.9292 66.1256 66.3751 66.5557 66.8433 67.0587 67.1557 67.5627 67.7725 68.1000 68.1450 68.6823 68.8099 69.1550 69.4881 69.8970 69.9910 70.8065 71.1007 71.6827 71.7617 71.9996 72.2873 72.8237 73.0702 73.4817 73.8074 74.1153 74.5369 74.6858 74.8319 75.3903 75.6592 75.8498 76.1277 76.3394 76.5031 76.8183 77.0872 77.5486 77.7082 77.7515 78.1893 78.3570 78.6115 78.6585 78.9516 79.1827 79.3222 79.4784 79.8969 79.9645 80.1648 80.3704 80.5665 80.6625 80.8782 81.1002 81.1811 81.3706 81.5650 81.7780 82.0156 82.0556 82.1781 82.3770 82.5703 82.7247 83.0201 83.1758 83.5747 83.6342 83.6686 83.8944 84.2480 84.4214 84.4838 84.7916 84.8596 84.9837 85.2020 85.4387 85.5483 85.9109 86.2255 86.3290 86.3932 86.5614 86.7238 86.9235 87.1260 87.2808 87.3730 87.6332 87.7045 88.0341 88.2367 88.3620 88.6791 88.7799 88.9038 89.0092 89.1503 89.2514 89.4205 89.6016 89.8405 89.9239 90.1169 90.3071 90.4551 90.6933 90.8312 91.0484 91.3324 91.3945 91.5992 91.7269 92.2565 92.2819 92.6855 92.8520 92.9536 93.2732 93.4395 93.5699 93.8550 93.9932 94.1314 94.3284 94.4897 94.6030 95.0493 95.1491 95.2739 95.3969 95.6357 95.7593 96.0457 96.0700 96.4595 96.7184 96.8122 97.3630 97.6227 97.8939 98.1589 98.2726 98.6097 98.6420 98.7558 98.9557 99.1321 99.4148 99.7383 99.8557 99.9159 100.1190 100.4142 100.6064 100.7111 100.9711 101.3553 101.4789 101.7743 102.0662 102.2455 102.3183 102.3499 102.9026 103.0297 103.2192 103.5348 103.5644 103.7106 103.9607 104.0395 104.2854 104.6457 104.7031 105.1095 105.4435 105.7050 106.0228 106.1411 106.4190 106.6135 106.8018 107.0048 107.0675 107.1845 107.4252 107.5743 107.6181 108.0350 108.2806 108.3360 108.5511 108.6936 108.9837 109.0324 109.4495 109.5856 109.8551 109.9209 110.2021 110.4343 110.6862 110.7997 111.0358 111.4623 111.6733 111.7432 111.9090 112.2598 112.3790 112.5266 112.6346 113.1177 113.1836 113.3849 113.6090 113.9045 114.1630 114.3732 114.6032 114.6992 114.7587 115.1009 115.2696 115.5869 115.8411 116.1529 116.4556 116.5143 116.7021 117.1015 117.1847 117.5260 117.6494 117.8864 117.9907 118.2428 118.7906 118.8985 119.2041 119.3040 119.5784 119.7615 120.0393 120.3290 120.4771 120.8297 120.9059 121.1226 121.4204 121.7693 122.2057 122.3127 122.4543 122.7730 123.3041 123.4524 123.7740 124.3198 124.6476 125.2082 126.0181 126.3100 126.3273 126.8211 127.1830 127.5460 127.9469 128.1752 128.6305 128.9087 129.0218 129.6363 129.8236 130.0440 130.2024 130.4584 130.9474 131.5234 131.5985 131.7180 131.7361 132.1650 132.6478 132.8072 133.1586 133.4383 133.5561 133.7813 134.2062 134.2860 134.6415 135.1573 135.2789 135.5193 135.7243 136.0488 136.2068 136.3824 136.7422 136.7993 137.3147 137.5156 137.6369 138.1442 138.2407 139.1913 139.2296 139.4066 139.7701 140.1371 140.2902 140.7853 141.1773 141.3333 141.6218 142.3676 142.4461 142.8676 143.0003 143.4352 143.9825 144.2329 144.4029 144.7840 145.0154 145.5816 146.1450 146.2228 146.7024 146.7441 147.1856 147.4005 147.7654 148.0303 148.4648 148.6424 148.9632 149.2053 149.4457 149.6221 150.3636 151.0475 151.1675 151.3235 151.7270 152.0837 152.9429 153.0653 153.3248 153.7503 154.0342 154.3549 154.5549 154.9274 155.0420 155.1984 155.3504 155.6986 156.2348 156.5768 157.0512 157.3780 157.6126 157.9994 158.3377 158.7161 158.8705 159.2834 159.3101 159.5658 160.1349 160.4097 161.7842 163.8349 164.3410 165.0420 166.6434 167.2644 167.6022 168.8276 169.3070 170.6988 171.5655 172.2467 174.0654 175.6851 175.9020 176.5828 178.5028 183.3630 187.6340 189.5258 190.9055 194.0348 195.4027 196.8105 199.0621 201.7103 202.1329 205.6821 209.3629 221.3117 222.7178 222.7731 223.1860 224.0861 224.4764 227.1654 227.9705 229.0682 230.3300 294.5889 295.3662 297.1819 299.4556 312.3227 313.1604 611.5048 622.3112 628.2149 631.1966 632.9816 634.1735 635.2205 639.5121 640.4170 641.7875 643.5430 646.2196 649.4175 651.4542 713.2474 717.0344 878.6582 883.3478 901.6696 1215.8273 1218.2142 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 Cl Cl O O N 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 H -0.059833 -0.064334 -0.360464 -0.346072 0.106752 -0.299699 -0.328800 0.558899 0.099645 0.034493 -0.132896 -0.098366 -0.144638 -0.233849 -0.012437 -0.133534 -0.156637 -0.156694 0.030808 0.108152 0.045025 0.075597 0.071820 0.102051 0.136910 0.123046 0.070307 0.058061 0.089822 0.075368 0.085539 0.141729 0.113713 0.124666 0.145262 0.130586 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 Cl Cl O O N 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 H 17.0598 17.0643 8.3605 8.3461 6.8932 7.2997 7.3288 5.4411 5.9004 5.9655 6.1329 6.0984 6.1446 6.2338 6.0124 6.1335 6.1566 6.1567 5.9692 5.8918 5.9550 0.9244 0.9282 0.8979 0.8631 0.8770 0.9297 0.9419 0.9102 0.9246 0.9145 0.8583 0.8863 0.8753 0.8547 0.8694 17.0000 17.0000 8.0000 8.0000 7.0000 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 1.0000 -0.0598 -0.0643 -0.3605 -0.3461 0.1068 -0.2997 -0.3288 0.5589 0.0996 0.0345 -0.1329 -0.0984 -0.1446 -0.2338 -0.0124 -0.1335 -0.1566 -0.1567 0.0308 0.1082 0.0450 0.0756 0.0718 0.1021 0.1369 0.1230 0.0703 0.0581 0.0898 0.0754 0.0855 0.1417 0.1137 0.1247 0.1453 0.1306 1.2618 1.2411 2.0192 2.0056 3.3650 2.8638 3.0554 3.8773 3.9423 3.9460 3.8114 3.5950 3.9604 3.9341 4.0239 3.9664 4.0869 4.0506 4.0793 3.9244 4.0511 0.9947 1.0078 0.9974 1.0194 1.0249 1.0108 1.0152 1.0095 1.0072 1.0039 1.0208 1.0281 1.0143 1.0108 1.0023 1.2618 1.2411 2.0192 2.0056 3.3650 2.8638 3.0554 3.8773 3.9423 3.9460 3.8114 3.5950 3.9604 3.9341 4.0239 3.9664 4.0869 4.0506 4.0793 3.9244 4.0511 0.9947 1.0078 0.9974 1.0194 1.0249 1.0108 1.0152 1.0095 1.0072 1.0039 1.0208 1.0281 1.0143 1.0108 1.0023 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0923 1.0224 1.0052 0.9391 0.9641 0.9633 1.0585 0.8830 1.3024 0.1039 1.6259 1.6215 1.3630 0.8808 0.8837 0.9628 0.9667 0.9852 0.9946 0.9784 1.0022 0.9849 1.3093 1.3326 0.9597 0.9937 0.9976 0.9887 0.9896 0.9976 1.4508 1.4716 0.9516 1.3971 0.9590 1.3981 0.9732 0.9647 0.9782 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.020313527 -1777.723064571147 -31.60453 31.26330 -0.34123 -7.53616 8.54666 1.01051 -6.23568 6.61669 0.38102 1.13258 2.87879