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 2046.4308373367 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 6.823e-06 Time for diagonalization 0.303 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.370 sec Total time needed 0.676 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 1388 GEPOL Volume 2391.3539 GEPOL Surface-area 1140.9077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 1.1s -1777.72585574 2046.43083734 -3824.15669308 -6506.48153194 2682.32483886 -0.02453253 -3550.52907625 1772.80322051 2.00277675 85.000124721015 85.000124721015 170.000249442029 -124.639459915360 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 -2765.4831 -2765.4320 -523.9716 -523.8844 -394.9040 -393.1384 -392.2883 -283.1590 -281.8843 -281.7725 -281.3910 -281.1204 -280.9588 -280.9561 -280.8204 -280.5190 -280.3524 -280.2104 -280.1773 -279.4217 -279.0877 -260.7834 -260.7350 -199.6186 -199.5735 -199.3885 -199.3791 -199.3410 -199.3258 -33.6576 -33.0237 -30.7725 -28.2701 -28.0863 -27.2689 -26.4051 -25.9813 -25.2855 -24.1695 -23.6705 -23.1526 -22.6703 -20.8539 -20.6594 -20.1842 -19.8714 -19.3822 -19.3199 -18.8529 -17.8719 -17.6116 -17.0770 -16.4571 -16.1757 -15.8418 -15.6275 -15.5103 -15.2666 -14.8109 -14.6498 -14.6115 -14.4191 -14.3798 -14.0986 -13.9275 -13.5793 -13.2877 -13.0519 -12.8347 -12.7658 -12.5618 -12.1845 -11.9145 -11.8101 -11.7135 -11.4181 -11.3775 -11.1537 -10.7713 -10.5584 -10.2103 -10.0716 -9.6776 -9.5513 -9.1667 1.0320 1.1310 2.2276 2.5680 3.3119 3.4073 3.7608 3.7661 3.9516 4.1038 4.4709 4.6908 4.7446 4.8479 4.9587 5.0214 5.0682 5.2532 5.3131 5.4849 5.7285 5.8525 5.9868 6.0189 6.1444 6.3721 6.4548 6.6430 6.7455 7.0590 7.0777 7.2927 7.3235 7.5536 7.6484 7.8817 8.1755 8.3190 8.5041 8.5060 8.5629 8.6602 8.7939 8.9967 9.0814 9.3567 9.4040 9.5718 9.7646 10.0486 10.0726 10.3259 10.3439 10.5079 10.6308 10.6749 10.9547 11.0827 11.1801 11.2412 11.3119 11.4666 11.5593 11.6754 11.7316 11.8690 12.1025 12.1149 12.1891 12.4256 12.5812 12.6156 12.7922 12.8587 13.0511 13.1587 13.2864 13.3493 13.6115 13.6355 13.6623 13.8600 13.9836 14.0298 14.1210 14.3001 14.4249 14.5439 14.6168 14.7228 14.8035 14.8359 15.0114 15.0924 15.2138 15.3355 15.4208 15.6204 15.7464 15.9666 16.0080 16.2127 16.3369 16.4732 16.7817 16.8411 16.8795 17.0762 17.1884 17.4053 17.4388 17.6402 17.8491 17.9632 18.0414 18.3487 18.4049 18.5603 18.8764 18.9330 19.0221 19.3584 19.4109 19.5215 19.7971 20.2374 20.2973 20.3729 20.6420 20.8486 21.0244 21.1081 21.2505 21.5803 21.7190 21.8380 21.9508 22.0999 22.2923 22.5433 22.7137 22.7892 23.1649 23.3811 23.4658 23.6040 23.6245 23.9721 24.0013 24.2883 24.4599 24.7765 24.8838 25.0869 25.3018 25.4421 25.5593 25.8686 26.1809 26.3550 26.7088 26.9095 27.0889 27.2952 27.3904 27.4655 27.7454 27.9426 28.2060 28.4214 28.7798 28.8460 29.1316 29.1675 29.3045 29.5715 29.6557 29.8628 30.0511 30.2028 30.2586 30.5688 30.6755 30.7609 30.8032 31.2019 31.3468 31.6618 31.9504 32.0155 32.0543 32.4066 32.5917 33.0059 33.0616 33.2776 33.6157 33.7722 33.8973 34.0499 34.1788 34.3774 34.5516 34.6371 35.1230 35.3152 35.3998 35.5598 35.7475 35.9578 36.1843 36.3278 36.7739 36.9425 37.0615 37.2050 37.3201 37.4471 37.6533 37.8090 38.0184 38.0929 38.2763 38.6971 39.0282 39.1746 39.2745 39.5325 39.6229 40.0045 40.1002 40.1711 40.4924 40.6905 40.8702 41.1211 41.1524 41.6127 41.6865 41.8959 42.0367 42.1777 42.2868 42.4454 42.6140 42.9311 42.9873 43.0928 43.1483 43.4281 43.4903 43.6588 43.6801 43.9369 44.0834 44.3101 44.5671 44.7416 44.9902 45.1285 45.3381 45.4789 45.8086 46.0547 46.1031 46.3132 46.4095 46.5711 46.6202 46.8856 47.2189 47.4034 47.4738 47.8809 48.0594 48.1875 48.4677 48.5416 48.8376 48.8690 48.9492 49.5896 49.8653 50.1808 50.2633 50.5464 51.0501 51.2949 51.4812 51.6182 51.6310 51.8299 51.9510 52.4491 52.5590 52.6650 52.7030 52.9401 53.0442 53.3224 53.8888 54.2305 54.3169 54.5757 54.9992 55.1223 55.2475 55.7901 55.8867 56.1123 56.3387 56.4644 57.0662 57.3201 57.4967 57.7520 57.9081 58.3154 58.5475 58.6359 58.8702 59.2235 59.2895 59.3803 59.5458 59.5743 59.7656 59.9064 60.1673 60.3570 60.5106 61.2634 61.4004 61.6629 61.9118 62.0136 62.2689 62.5780 62.7933 62.8859 63.2170 63.2623 63.9130 64.2297 64.4458 64.5146 64.8384 65.0166 65.1671 65.2779 65.4415 65.6645 65.7948 66.0435 66.1477 66.6098 66.8708 67.0129 67.2735 67.4698 67.5810 68.0106 68.0933 68.3789 68.9554 69.3401 69.5475 69.7612 70.1330 71.0049 71.1414 71.3913 71.7305 72.1078 72.8015 73.0105 73.3465 73.7566 73.8098 74.2125 74.3785 74.6959 74.7751 75.3287 75.4642 75.7675 76.2473 76.5936 76.8815 77.2037 77.3144 77.4805 77.6255 77.8212 78.2745 78.4999 78.7098 78.7392 79.0428 79.1408 79.3511 79.4883 79.7788 79.9409 80.1861 80.3891 80.4960 80.8161 80.9140 81.1775 81.2616 81.4162 81.7054 81.8387 81.9470 82.1965 82.3199 82.4551 82.6677 82.8033 83.1478 83.4596 83.5000 83.6169 83.8640 83.9157 84.2436 84.4205 84.4734 84.6377 84.6894 85.1510 85.3809 85.5574 85.6771 85.9685 86.4178 86.4696 86.5896 86.6939 86.8021 87.0438 87.2717 87.4132 87.6344 87.9040 88.0895 88.3737 88.3839 88.5657 88.6874 88.8142 89.0759 89.2362 89.5407 89.5587 89.7598 89.7952 90.0152 90.1740 90.3918 90.4990 90.5828 90.7796 90.9678 91.2024 91.3252 91.6035 91.7002 92.0668 92.2949 92.4033 92.5766 92.8771 93.1093 93.2917 93.4948 93.6875 93.8989 94.0677 94.2398 94.3295 94.7086 94.8570 94.9559 95.2144 95.4196 95.6246 95.7902 96.0459 96.2564 96.4146 96.7519 97.0033 97.2686 97.3881 97.6826 98.1544 98.3037 98.3420 98.5905 98.7369 99.0026 99.1705 99.3558 99.6114 99.8793 100.0428 100.1360 100.2000 100.7580 100.7944 100.9931 101.0817 101.2254 101.4780 101.8274 101.8783 101.9711 102.4169 102.5757 102.7506 102.8952 103.2002 103.3207 103.5015 103.8602 104.0265 104.2805 104.5880 104.6691 105.0951 105.2089 105.4173 105.5898 106.0007 106.2307 106.4125 106.5338 106.7452 106.9930 107.1500 107.3654 107.4148 107.8067 107.8912 108.1024 108.2719 108.5483 108.7212 109.0223 109.2565 109.3932 109.6563 109.7182 109.7829 110.3024 110.4853 110.6182 110.7391 110.9389 111.3760 111.4224 111.6085 111.7071 111.8725 112.0156 112.3284 112.8056 112.9887 113.3141 113.3837 113.4521 113.9178 114.2275 114.3726 114.5021 114.7094 114.8219 115.1994 115.4426 115.7153 115.8312 116.0813 116.4277 116.5091 116.6446 117.0032 117.1570 117.2843 117.5162 117.6200 117.7634 117.8386 118.1492 118.3582 118.7365 119.1655 119.5515 119.7689 119.8650 120.0450 120.3398 120.7338 121.0535 121.1515 121.3882 121.5179 121.9869 122.2799 122.4130 122.4861 122.9294 123.3741 123.5795 123.8147 124.0772 124.2653 125.5433 125.6731 126.0177 126.4567 126.8036 126.9423 127.8207 128.0573 128.1239 128.4855 128.9164 129.5709 129.8408 129.9206 130.2505 130.3983 130.8819 131.0766 131.4906 131.8930 131.9760 132.0915 132.8329 132.8845 133.0423 133.1632 133.2690 133.7044 133.8368 134.1084 134.5407 134.8450 135.0776 135.1309 135.5334 135.7021 136.1069 136.1631 136.2774 136.6515 136.8257 136.9719 137.3749 137.6789 137.8188 137.9331 138.2546 138.7967 138.8780 139.4035 139.7360 139.9276 140.4134 140.6180 141.0309 141.3917 141.6623 142.2866 142.7502 143.0170 143.2533 143.5716 143.6791 144.2092 144.4264 144.5648 145.2290 146.4647 146.5355 146.7310 146.9885 147.2061 147.7768 148.2514 148.2717 148.4427 148.8225 149.1051 149.2245 149.3531 149.5129 149.8098 150.5566 150.8884 151.2215 151.5475 151.8525 152.4139 153.0219 153.3792 153.7510 153.9532 154.1464 154.2161 154.6425 154.8789 155.4305 155.6046 156.0771 156.5095 156.6024 157.0417 157.2631 157.6997 158.1070 158.2932 158.3105 158.6146 158.7811 159.4798 159.6325 159.8832 160.4133 160.9281 161.4838 163.5557 164.2053 165.4828 166.8405 167.0658 167.4971 168.5177 170.1321 170.2734 171.6480 172.2603 174.4211 175.3547 176.3685 177.1878 179.0713 183.4340 188.3848 189.9753 190.4582 193.7700 196.1605 196.8275 199.3609 200.8505 202.7789 205.2957 209.2852 221.4096 222.8313 222.9660 223.2886 224.4930 225.0866 227.2443 228.1709 229.1584 230.4895 294.6912 296.6602 297.2740 299.9452 312.3956 313.6822 612.6926 622.6234 628.5854 631.8690 634.1104 634.6793 635.4341 639.0501 640.4691 643.5129 643.8206 646.5586 649.3042 651.7497 712.9303 718.3391 878.3618 883.1007 901.9397 1216.5242 1217.2616 -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 -0.077877 -0.082518 -0.360624 -0.403623 0.130091 -0.349028 -0.411851 0.553677 0.197228 -0.011933 -0.111868 -0.084029 -0.165504 -0.277330 -0.032820 -0.161577 -0.138608 -0.166921 0.048592 0.109291 0.059416 0.104452 0.100288 0.093871 0.139180 0.135713 0.082055 0.077225 0.079102 0.085074 0.094935 0.146649 0.121140 0.145677 0.172698 0.159754 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 17.0779 17.0825 8.3606 8.4036 6.8699 7.3490 7.4119 5.4463 5.8028 6.0119 6.1119 6.0840 6.1655 6.2773 6.0328 6.1616 6.1386 6.1669 5.9514 5.8907 5.9406 0.8955 0.8997 0.9061 0.8608 0.8643 0.9179 0.9228 0.9209 0.9149 0.9051 0.8534 0.8789 0.8543 0.8273 0.8402 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 -0.0779 -0.0825 -0.3606 -0.4036 0.1301 -0.3490 -0.4119 0.5537 0.1972 -0.0119 -0.1119 -0.0840 -0.1655 -0.2773 -0.0328 -0.1616 -0.1386 -0.1669 0.0486 0.1093 0.0594 0.1045 0.1003 0.0939 0.1392 0.1357 0.0821 0.0772 0.0791 0.0851 0.0949 0.1466 0.1211 0.1457 0.1727 0.1598 1.2375 1.2215 2.0130 1.9709 3.3764 2.8892 3.0251 3.8976 3.8467 3.9834 3.7949 3.5236 3.9185 3.9449 3.9716 3.9532 4.0832 4.0304 4.0562 3.8643 4.0468 0.9947 0.9980 0.9953 1.0061 1.0321 1.0108 0.9986 1.0158 1.0022 1.0049 1.0284 1.0258 1.0059 1.0008 0.9957 1.2375 1.2215 2.0130 1.9709 3.3764 2.8892 3.0251 3.8976 3.8467 3.9834 3.7949 3.5236 3.9185 3.9449 3.9716 3.9532 4.0832 4.0304 4.0562 3.8643 4.0468 0.9947 0.9980 0.9953 1.0061 1.0321 1.0108 0.9986 1.0158 1.0022 1.0049 1.0284 1.0258 1.0059 1.0008 0.9957 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0679 1.0103 1.0119 0.9281 0.9600 0.9304 1.0634 0.8804 1.3443 1.6462 1.5835 1.3726 0.8844 0.8500 0.9513 0.9327 0.9687 0.9800 1.0075 0.9924 0.9857 1.2822 1.3238 0.9484 0.9884 0.9939 0.9846 0.9944 0.9991 1.4535 1.4716 0.9726 1.3918 0.9647 1.3781 0.9790 0.9582 0.9631 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 -0.021474022 -1777.747329766714 -20.51115 20.46658 -0.04457 -9.49364 10.49640 1.00275 8.40566 -6.82115 1.58450 1.87567 4.76758