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:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 2048.4270222740 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 6.902e-06 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.486 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:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 cpcm smd true smdsolvent "1-OCTANOL" 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:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1292 GEPOL Volume 2392.9595 GEPOL Surface-area 1134.8374 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1777.72379095 2048.42702227 -3826.15081322 -6510.31469203 2684.16387880 -0.02170054 -3550.52487805 1772.80108711 2.00277679 85.000040786025 85.000040786025 170.000081572049 -124.640893253458 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 -2765.4776 -2765.4454 -523.9834 -523.8674 -394.9520 -393.2055 -392.3306 -283.1885 -281.8877 -281.7638 -281.4401 -281.1367 -280.9406 -280.9239 -280.8846 -280.5314 -280.3472 -280.2047 -280.1671 -279.4042 -279.1064 -260.7780 -260.7492 -199.6133 -199.5873 -199.3830 -199.3738 -199.3551 -199.3402 -33.6280 -33.0653 -30.7909 -28.2777 -28.1192 -27.2784 -26.4426 -26.0030 -25.3145 -24.1375 -23.6650 -23.1144 -22.6569 -21.0739 -20.6769 -20.2198 -19.9227 -19.3584 -19.1360 -18.9149 -17.8767 -17.6372 -17.1005 -16.4610 -16.0573 -15.8748 -15.6672 -15.4917 -15.2317 -14.9634 -14.7334 -14.6189 -14.5313 -14.3223 -14.0867 -13.8659 -13.7401 -13.2427 -12.9445 -12.8280 -12.6867 -12.5216 -12.3987 -11.9416 -11.8894 -11.5910 -11.4148 -11.4003 -11.0865 -10.8888 -10.5998 -10.1799 -10.0119 -9.6631 -9.5496 -9.1650 1.0415 1.1572 2.1691 2.5442 3.2222 3.3543 3.7306 3.8402 4.0502 4.1482 4.5240 4.6597 4.6845 4.7101 4.9018 5.0104 5.0910 5.2638 5.3395 5.5312 5.5691 5.6653 5.9081 6.0262 6.2601 6.4379 6.4968 6.7201 6.9435 7.0800 7.1093 7.3016 7.3376 7.5606 7.7148 7.9465 8.1807 8.2821 8.4885 8.5927 8.6458 8.7427 8.9796 9.0931 9.2331 9.2790 9.4435 9.5452 9.6143 9.9073 10.1103 10.1503 10.3756 10.4697 10.6399 10.8092 10.8820 10.9527 11.2272 11.2452 11.4795 11.5773 11.6448 11.7444 11.9723 12.0010 12.0657 12.2115 12.2858 12.5090 12.5658 12.6903 12.7980 12.9585 13.0638 13.1941 13.2298 13.2899 13.3765 13.4470 13.5566 13.6986 13.9715 14.0403 14.1244 14.1884 14.2919 14.4989 14.5508 14.6628 14.7774 14.8246 14.8663 15.0342 15.3165 15.3593 15.5147 15.6308 15.8807 15.9809 16.0243 16.2174 16.3772 16.5450 16.5795 16.8972 16.9666 17.0801 17.3500 17.5735 17.5867 17.7547 17.9905 18.1223 18.1832 18.3034 18.4918 18.7824 18.8986 19.0884 19.1393 19.2696 19.4661 19.7029 19.7681 19.8945 20.3689 20.4553 20.6133 20.9718 21.0841 21.2307 21.3940 21.7071 21.8266 21.9388 22.1350 22.3550 22.6143 22.6704 22.7648 22.9734 23.1116 23.3835 23.5107 23.6738 23.8291 24.0015 24.1602 24.4009 24.6683 24.8674 25.0086 25.1130 25.2755 25.6207 25.7001 25.7593 26.0990 26.3080 26.7794 27.2162 27.2701 27.3884 27.5548 27.7123 28.0529 28.1512 28.3316 28.4692 28.7038 28.7700 28.8405 29.1225 29.1655 29.3084 29.4854 29.8139 29.9142 30.2334 30.4725 30.6658 30.7859 31.0119 31.2940 31.3513 31.4188 31.7200 31.7878 31.9934 32.1720 32.6919 32.7387 32.8081 33.0251 33.3681 33.5251 33.7960 33.9202 33.9838 34.3937 34.5883 34.7080 34.8350 35.1289 35.3402 35.4581 35.8302 36.0125 36.0572 36.4025 36.5760 36.6691 36.9140 36.9813 37.2222 37.2487 37.4733 37.5939 37.7698 37.9607 38.2162 38.2602 38.5517 38.6693 38.8938 38.9969 39.1927 39.5518 39.8755 40.0694 40.3334 40.4168 40.6231 40.8874 41.0583 41.2175 41.4926 41.6393 41.7224 41.9476 42.2123 42.3046 42.4778 42.6752 42.8395 42.9499 43.1144 43.2711 43.5504 43.6344 43.9546 44.0481 44.1356 44.2484 44.5112 44.5832 44.7842 44.8674 44.9095 45.3540 45.4493 45.7215 46.0211 46.1398 46.3997 46.4662 46.6490 47.0271 47.2687 47.4103 47.5071 47.8696 48.1368 48.2547 48.4216 48.6221 48.8220 48.9990 49.2023 49.4780 49.5964 49.8706 50.1012 50.5141 50.6181 50.9248 51.2087 51.3072 51.5005 51.7602 51.9663 52.1915 52.3338 52.5133 52.6247 52.6969 52.8923 53.2484 53.5011 53.7161 53.9182 54.2202 54.5324 54.8913 55.2328 55.2788 55.7763 56.0141 56.0393 56.5401 56.6327 57.0573 57.3226 57.9382 58.0043 58.2257 58.2368 58.4493 58.5575 58.7422 59.0607 59.3036 59.3904 59.6226 59.8166 59.9586 60.4096 60.5404 60.8751 61.0804 61.2228 61.5205 61.6790 61.9099 62.2401 62.4968 62.6656 62.8170 63.0950 63.3998 63.7297 63.9071 63.9172 64.1609 64.4635 64.5502 64.8412 65.0388 65.3075 65.5748 65.6673 65.8461 66.0809 66.1441 66.6954 66.7640 66.9343 67.3183 67.5496 67.8558 68.3478 68.5317 68.9292 69.1761 69.3323 69.6419 69.9057 70.0084 70.7628 70.9743 71.0647 71.7900 72.2539 72.5734 73.1266 73.4640 73.8173 74.1695 74.3001 74.6515 74.9139 75.0141 75.4971 75.7978 75.9558 76.1382 76.3424 76.6863 76.7245 77.5462 77.6547 77.6908 78.0022 78.4126 78.5664 78.6088 78.8639 79.0739 79.1722 79.1992 79.8762 79.9606 80.2013 80.3342 80.4421 80.7602 80.9641 81.1487 81.1908 81.4420 81.5083 81.6064 81.8368 82.0633 82.2103 82.2703 82.5192 82.7108 82.8453 83.0987 83.4352 83.6286 83.7017 83.8188 83.9908 84.0918 84.3033 84.6742 85.0272 85.0790 85.2120 85.4561 85.6352 85.7985 85.9315 86.1760 86.5193 86.6846 86.9924 87.0662 87.3098 87.4295 87.4554 87.5982 87.9181 88.1216 88.2348 88.5962 88.7117 88.8476 89.0908 89.1811 89.3797 89.4854 89.6726 89.7174 89.9073 90.0712 90.1584 90.3746 90.6166 90.7543 90.9745 91.0413 91.2373 91.3016 91.5481 91.6477 92.1122 92.1171 92.3389 92.6222 93.0621 93.1850 93.3232 93.6065 93.8138 93.9772 94.2509 94.3699 94.5584 94.7949 95.1741 95.4501 95.5206 95.5309 95.7743 96.0016 96.0834 96.3159 96.4853 96.6061 96.8330 96.9693 97.3342 97.5059 97.7471 98.3631 98.5578 98.6134 98.7282 98.9837 99.2011 99.3421 99.6331 99.7827 99.9355 100.3717 100.4620 100.7601 100.9468 101.0318 101.2372 101.4416 101.6905 102.0531 102.0716 102.1524 102.4883 102.6065 102.9234 103.0030 103.2933 103.5165 103.5928 103.8178 103.9620 104.1708 104.4254 104.5584 104.6832 104.9052 105.3890 105.5994 105.6760 105.9745 106.0944 106.3498 106.6969 106.8257 106.8999 107.1181 107.2313 107.6399 107.6804 107.9019 108.2574 108.4764 108.8563 108.9520 109.0555 109.3638 109.5904 109.8170 110.0719 110.1730 110.5259 110.6611 110.7486 110.9823 111.0495 111.2289 111.6473 111.8729 112.2292 112.3512 112.8235 112.9008 112.9559 113.0428 113.4957 113.7254 113.9972 114.0985 114.1308 114.2460 114.8731 115.1285 115.4866 115.5830 115.6791 115.8395 116.1120 116.3578 116.6387 116.7937 117.0727 117.2184 117.6195 117.8127 117.9561 118.0165 118.2413 118.4551 118.6446 118.9533 119.1974 119.3640 119.5311 119.7543 120.2252 120.5982 120.8114 120.8422 121.4183 121.5630 121.8596 122.1478 122.2378 122.3634 122.6207 122.8689 123.1310 123.5273 123.7252 123.8338 124.5595 125.0035 125.4710 126.1527 126.2348 126.7753 127.0830 127.5848 127.8053 128.1171 128.7527 129.1214 129.2150 129.7231 129.8177 130.1208 130.5098 131.0678 131.3934 131.5244 131.8086 132.0096 132.4111 132.5345 132.9171 133.1595 133.2893 133.3706 133.7648 134.1069 134.2183 134.6307 134.7379 135.0335 135.1222 135.4369 135.7037 135.8400 136.0274 136.3351 136.7102 137.0002 137.2490 137.3212 137.5072 137.9478 138.1504 138.4308 138.8082 139.1009 139.4944 139.8389 140.1459 140.7534 140.9205 141.3627 141.6276 141.9034 142.4310 142.7642 142.8373 143.1729 143.5250 143.8165 144.0925 144.7192 144.8322 145.4540 146.0614 146.4295 146.7935 146.8732 147.1744 147.2940 147.6468 147.7259 148.5176 148.7311 149.0178 149.2530 149.6013 149.7926 150.3647 150.4651 151.0461 151.4076 151.7440 151.9876 152.2539 152.6508 153.3728 153.7575 153.9774 154.1183 154.5552 154.6986 154.8399 155.1628 155.3778 155.7105 156.4061 156.8155 156.8635 157.4811 157.7286 158.3203 158.5935 158.6806 158.8610 159.4173 159.5449 159.7736 160.0282 160.2538 160.5247 161.4161 163.8467 165.2788 165.5116 166.7574 167.7829 167.9659 168.6362 169.1428 169.6542 171.2022 172.2296 174.2659 175.1228 176.1967 176.7522 179.3261 183.4410 188.3033 189.3088 190.7778 194.1171 196.3770 196.7191 200.3882 201.2325 202.9716 205.4461 208.9848 221.4089 222.8316 223.1512 223.2926 224.5055 224.7998 227.2151 228.1908 229.1554 230.4643 294.6879 295.5582 297.2752 299.8908 312.3710 313.3446 612.8617 622.6227 628.8468 631.9146 633.4329 634.6494 635.4243 639.0494 640.5671 642.6816 643.6615 648.1296 649.4894 651.9193 713.0057 716.9906 878.9209 883.4208 901.7492 1216.1667 1218.6411 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 -0.073262 -0.082698 -0.385801 -0.386062 0.138321 -0.368850 -0.407149 0.586157 0.183476 -0.009543 -0.152004 -0.122190 -0.143570 -0.272951 0.000789 -0.134846 -0.151862 -0.169542 0.062434 0.114790 0.070299 0.091506 0.094355 0.089767 0.127904 0.147956 0.068584 0.074021 0.082825 0.083180 0.103735 0.147098 0.121291 0.145648 0.163867 0.162326 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 17.0733 17.0827 8.3858 8.3861 6.8617 7.3688 7.4071 5.4138 5.8165 6.0095 6.1520 6.1222 6.1436 6.2730 5.9992 6.1348 6.1519 6.1695 5.9376 5.8852 5.9297 0.9085 0.9056 0.9102 0.8721 0.8520 0.9314 0.9260 0.9172 0.9168 0.8963 0.8529 0.8787 0.8544 0.8361 0.8377 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 -0.0733 -0.0827 -0.3858 -0.3861 0.1383 -0.3688 -0.4071 0.5862 0.1835 -0.0095 -0.1520 -0.1222 -0.1436 -0.2730 0.0008 -0.1348 -0.1519 -0.1695 0.0624 0.1148 0.0703 0.0915 0.0944 0.0898 0.1279 0.1480 0.0686 0.0740 0.0828 0.0832 0.1037 0.1471 0.1213 0.1456 0.1639 0.1623 1.2461 1.2212 2.0027 1.9869 3.3516 2.8668 3.0313 3.8304 3.8327 3.9627 3.8372 3.4976 3.9481 3.9397 3.9655 3.9246 4.0895 4.0393 4.0668 3.8590 4.0257 0.9984 0.9987 1.0028 1.0267 1.0122 1.0112 1.0090 1.0053 0.9982 1.0049 1.0273 1.0260 1.0063 1.0041 0.9949 1.2461 1.2212 2.0027 1.9869 3.3516 2.8668 3.0313 3.8304 3.8327 3.9627 3.8372 3.4976 3.9481 3.9397 3.9655 3.9246 4.0895 4.0393 4.0668 3.8590 4.0257 0.9984 0.9987 1.0028 1.0267 1.0122 1.0112 1.0090 1.0053 0.9982 1.0049 1.0273 1.0260 1.0063 1.0041 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0847 1.0092 0.9921 0.9024 0.9791 0.9486 1.0492 0.8541 1.3420 1.6225 1.5859 1.3750 0.8835 0.8352 0.9336 0.9641 0.9857 0.9851 0.9962 0.9906 1.0065 1.2981 1.3020 0.9338 1.0004 1.0002 0.9929 0.9827 0.9970 1.4472 1.4730 0.9669 1.3895 0.9650 1.3809 0.9788 0.9604 0.9635 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 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 -0.021901472 -1777.745692420734 -22.31177 21.89985 -0.41192 -10.17129 11.10437 0.93309 9.87466 -9.30231 0.57235 1.16958 2.97283