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 2019.7333732651 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 7.505e-06 Time for diagonalization 0.286 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.201 sec Total time needed 0.490 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! ( 0.3s) GEPOL surface points 1340 GEPOL Volume 2400.2491 GEPOL Surface-area 1174.0210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.6s -1777.72778872 2019.73337327 -3797.46116198 -6452.84636484 2655.38520286 -0.02339290 -3550.53520608 1772.80741737 2.00277547 84.999941678937 84.999941678937 169.999883357874 -124.638160313938 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 -2765.4839 -2765.4316 -524.0595 -523.8233 -394.9044 -393.1477 -392.2844 -283.1494 -281.8889 -281.7754 -281.3942 -281.1120 -280.9844 -280.9774 -280.8229 -280.5185 -280.3542 -280.2251 -280.1808 -279.4630 -279.2063 -260.7843 -260.7350 -199.6194 -199.5734 -199.3893 -199.3802 -199.3409 -199.3258 -33.6945 -33.0345 -30.7871 -28.2712 -28.0953 -27.2718 -26.4254 -25.9827 -25.3440 -24.2015 -23.6932 -23.1965 -22.5174 -21.0125 -20.5783 -20.1795 -19.9897 -19.3576 -19.0707 -19.0189 -17.8195 -17.7096 -17.0836 -16.6846 -16.1429 -16.0377 -15.6673 -15.4144 -15.1886 -14.9130 -14.6942 -14.5399 -14.5042 -14.2975 -14.0065 -13.8086 -13.6104 -13.2881 -13.0836 -12.8496 -12.7347 -12.5018 -12.4604 -11.9427 -11.8520 -11.6200 -11.4169 -11.3632 -11.1314 -10.7449 -10.5887 -10.4292 -9.9747 -9.7500 -9.5608 -9.1633 1.0271 1.1421 2.2335 2.5603 3.3004 3.4377 3.6438 3.7921 3.8542 4.1423 4.4795 4.6467 4.7115 4.7497 4.8628 5.0494 5.1378 5.3293 5.3705 5.4489 5.5951 5.7745 5.9089 6.0454 6.1982 6.2052 6.3799 6.6306 6.8560 7.1182 7.1230 7.2572 7.4539 7.7155 7.7685 7.9087 7.9908 8.1756 8.3949 8.5017 8.5156 8.6446 8.7054 8.7721 9.1062 9.2239 9.2957 9.4439 9.5768 9.5954 9.9770 10.1732 10.2998 10.4678 10.5414 10.7585 10.8600 10.9373 11.2284 11.2433 11.3171 11.4434 11.6126 11.7120 11.8466 11.9485 12.1004 12.1974 12.2463 12.3126 12.3318 12.4364 12.7661 12.7772 12.8463 12.9695 13.1904 13.2514 13.3128 13.3938 13.5383 13.7138 13.7633 13.9147 13.9961 14.1511 14.2058 14.3985 14.4642 14.5876 14.6465 14.7235 14.9024 15.0192 15.0820 15.1999 15.3852 15.4280 15.6874 15.9033 15.9335 15.9443 16.2175 16.4529 16.5415 16.6475 16.8137 16.9036 17.2663 17.4080 17.5529 17.6773 17.8255 17.8611 18.0153 18.1689 18.2465 18.5930 18.7602 18.9340 19.0214 19.3046 19.3262 19.4466 19.6229 19.9627 20.0968 20.2097 20.8114 20.9207 21.0817 21.2648 21.3152 21.5299 21.6242 21.8226 21.8653 22.0203 22.1382 22.4641 22.7392 22.8084 22.9905 23.1752 23.2781 23.6346 23.7332 23.9033 24.0639 24.4453 24.4517 24.7334 24.8158 24.9437 25.0664 25.2723 25.5585 25.6633 25.8911 26.1490 26.4755 26.5592 27.0274 27.1351 27.3698 27.5322 27.7267 28.1649 28.2724 28.3608 28.5429 28.7066 28.8246 29.0300 29.1908 29.2727 29.4606 29.4876 29.6685 30.0461 30.1297 30.2494 30.4890 30.5408 30.7408 31.0932 31.2061 31.3228 31.6719 31.8488 32.0240 32.2391 32.4957 32.6366 32.7073 32.8510 33.2698 33.5088 33.7312 34.0549 34.1645 34.4719 34.6220 34.7573 34.8799 35.0059 35.1820 35.5948 35.8392 35.9954 36.1663 36.2697 36.4387 36.7774 36.9815 37.1351 37.2358 37.5532 37.6585 37.8836 38.1153 38.2610 38.5290 38.5802 38.8114 38.8649 39.0525 39.2739 39.5471 39.7613 39.9817 40.1171 40.2396 40.3933 40.7593 40.9792 41.0426 41.3521 41.4539 41.5461 41.6539 41.9018 42.0930 42.1467 42.2853 42.4917 42.6991 42.9473 42.9613 43.1709 43.3233 43.4839 43.5283 43.6493 43.8705 43.9112 44.1892 44.2223 44.6965 44.8127 44.9004 45.4319 45.6535 45.6787 45.7566 45.9460 46.2097 46.3854 46.4769 46.6573 46.8976 47.0522 47.3496 47.6437 47.8906 48.0705 48.2005 48.3361 48.5093 48.7928 48.9770 49.3635 49.5935 49.6653 50.2693 50.4924 50.9924 51.2193 51.2890 51.4488 51.5676 51.7114 51.8136 52.2072 52.3621 52.4637 52.6217 52.6757 52.9446 53.3090 53.5663 53.7343 54.1768 54.2197 54.7927 54.8661 55.0791 55.4307 55.6141 55.9797 56.1144 56.4615 56.7224 57.2183 57.4249 57.9498 58.0419 58.1689 58.2283 58.3800 58.6048 58.7668 59.0325 59.3306 59.6605 59.7090 59.9305 59.9964 60.2055 60.4445 60.7173 61.0398 61.2455 61.3669 61.7182 62.0286 62.1930 62.3905 62.7241 62.8428 63.1364 63.3797 63.8398 63.9474 64.2225 64.4304 64.6179 64.9476 65.1103 65.2633 65.4658 65.6679 65.7581 66.0241 66.1829 66.3617 66.6906 66.8282 67.0338 67.3721 67.9502 68.0004 68.1747 68.4027 68.8302 69.2180 69.6270 69.7388 69.9310 70.6455 71.2669 71.5162 71.8596 71.9776 72.5706 72.8269 73.0571 73.5493 73.7166 73.9316 74.1041 74.4395 74.6720 74.8663 75.0686 75.6407 75.9639 76.5041 76.5801 77.0658 77.1718 77.4591 77.7286 77.8106 77.9970 78.2311 78.5293 78.7126 79.0621 79.1710 79.4011 79.5254 79.8581 79.9714 80.2950 80.3257 80.4488 80.6200 80.8051 80.8163 81.0497 81.3305 81.4731 81.6742 81.8554 81.9966 82.2823 82.3735 82.5674 82.6338 82.9134 83.1030 83.3892 83.5638 83.5978 83.7257 83.9234 84.1880 84.2828 84.5841 84.9593 84.9814 85.2069 85.5077 85.6529 85.9950 86.2539 86.4076 86.6038 86.7090 86.7831 86.9211 87.1880 87.3771 87.5498 87.6087 87.8948 88.0743 88.3265 88.4756 88.5506 88.8351 88.8909 89.0507 89.1952 89.4541 89.5810 89.7914 89.8530 90.0812 90.2027 90.3551 90.5285 90.5908 90.8030 91.0148 91.0798 91.2451 91.5166 91.7774 91.8758 92.1700 92.3544 92.4968 92.8727 93.1938 93.3605 93.6315 93.8056 93.9372 93.9938 94.3551 94.5366 94.5998 94.7893 95.0629 95.5259 95.6040 95.6709 96.1456 96.3155 96.6160 96.6610 96.7041 96.9391 97.1115 97.6673 97.8160 98.0026 98.1257 98.6084 98.8717 98.9429 99.3381 99.3619 99.4373 99.7928 99.8780 100.0931 100.1783 100.7112 100.8620 101.0441 101.1684 101.4188 101.6666 101.7446 102.0022 102.3523 102.5722 102.7418 102.8164 102.9850 103.1895 103.3847 103.5632 103.7570 104.0448 104.1959 104.3878 104.5464 104.8901 105.0815 105.3769 105.6063 105.8022 106.0892 106.2276 106.4032 106.6010 106.8844 106.9744 107.1987 107.4881 107.5809 107.7870 107.8444 108.2245 108.3914 108.5347 108.7710 108.8510 109.1713 109.2909 109.4207 109.8232 110.0302 110.2513 110.4679 110.7349 110.8130 111.0813 111.3647 111.4989 111.6465 111.7535 112.2081 112.5129 112.6694 112.8736 113.2098 113.5433 113.7572 113.9024 114.0653 114.3114 114.5718 114.7218 114.8237 115.0850 115.2602 115.3737 115.6965 115.9605 116.1348 116.4396 116.4857 116.8515 117.0670 117.3621 117.5045 117.6338 117.8626 118.0000 118.2309 118.5978 118.7562 119.2605 119.5365 119.6406 120.0058 120.1262 120.3339 120.4920 120.6815 120.8099 121.2816 121.8445 122.0023 122.1333 122.3377 122.6235 123.1609 123.5098 123.5548 124.1673 124.2668 124.5982 125.0646 125.5452 125.6643 126.3666 126.7086 127.0551 127.4931 127.6878 127.8679 128.1970 128.6435 128.7520 129.4869 129.6328 130.1641 130.1827 130.7099 130.9618 131.2261 131.5487 131.8403 132.1892 132.3721 132.5000 132.9125 133.2465 133.4926 133.7006 133.8161 134.0574 134.4067 134.5870 134.9059 135.0721 135.3881 135.4829 135.9338 136.1501 136.3610 136.6211 136.7540 137.1876 137.3451 137.4912 137.6562 138.0718 138.2058 138.6360 139.2265 139.4042 139.7341 140.4311 140.6327 140.9783 141.2494 141.4046 141.9389 142.2424 142.8781 142.9582 143.4971 143.6276 143.8151 144.4430 144.7203 144.7995 145.2944 146.0228 146.4529 146.6456 146.7525 146.8950 147.2533 147.5977 147.8760 148.3471 148.6406 148.9951 149.1253 149.3343 149.8635 150.1096 150.4058 151.0046 151.2530 151.7467 151.8295 152.2142 152.6668 153.1943 153.6456 153.8188 154.0250 154.3146 154.6806 154.7895 154.9326 155.4770 155.5948 156.3917 156.5175 157.0532 157.1220 157.4570 157.7549 158.0342 158.3746 158.6573 159.1455 159.2401 159.6358 160.0410 160.2131 160.6116 161.6322 163.5027 164.2225 165.0869 165.8093 167.1408 167.7949 169.2946 169.8518 170.4542 171.6526 172.3745 174.8037 175.0796 175.8354 177.2850 178.7244 183.4439 188.6497 189.9284 190.6062 193.6203 195.2784 196.6334 198.5772 202.2106 203.4340 205.7378 209.0147 221.4096 222.8190 222.9539 223.2784 224.3343 224.6195 227.2459 228.1228 229.1152 230.4177 294.6723 295.6291 297.2486 299.7256 312.3553 313.3031 612.0500 622.4392 628.9955 631.6450 633.5470 634.7763 635.3886 640.0214 640.5741 641.9565 643.5882 646.2745 649.5436 651.8308 712.8560 717.1417 878.0081 883.0653 901.7751 1216.0434 1217.7849 -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 -0.074405 -0.082541 -0.376522 -0.371947 0.134494 -0.349954 -0.412016 0.578768 0.167417 -0.035654 -0.124272 -0.091856 -0.115034 -0.276321 -0.053257 -0.135591 -0.143966 -0.182828 0.054321 0.113458 0.057144 0.082610 0.096321 0.122411 0.129377 0.149374 0.057777 0.070040 0.096746 0.086160 0.084115 0.152524 0.121694 0.145630 0.164942 0.160838 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 17.0744 17.0825 8.3765 8.3719 6.8655 7.3500 7.4120 5.4212 5.8326 6.0357 6.1243 6.0919 6.1150 6.2763 6.0533 6.1356 6.1440 6.1828 5.9457 5.8865 5.9429 0.9174 0.9037 0.8776 0.8706 0.8506 0.9422 0.9300 0.9033 0.9138 0.9159 0.8475 0.8783 0.8544 0.8351 0.8392 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 -0.0744 -0.0825 -0.3765 -0.3719 0.1345 -0.3500 -0.4120 0.5788 0.1674 -0.0357 -0.1243 -0.0919 -0.1150 -0.2763 -0.0533 -0.1356 -0.1440 -0.1828 0.0543 0.1135 0.0571 0.0826 0.0963 0.1224 0.1294 0.1494 0.0578 0.0700 0.0967 0.0862 0.0841 0.1525 0.1217 0.1456 0.1649 0.1608 1.2437 1.2215 2.0084 2.0100 3.3581 2.8944 3.0263 3.8803 3.8529 3.9238 3.7930 3.5753 3.9543 3.9509 4.0398 3.9184 4.0782 4.0453 4.0660 3.8649 4.0524 1.0001 0.9946 0.9956 1.0263 1.0122 1.0111 1.0116 1.0032 1.0016 1.0006 1.0216 1.0257 1.0070 1.0061 0.9951 1.2437 1.2215 2.0084 2.0100 3.3581 2.8944 3.0263 3.8803 3.8529 3.9238 3.7930 3.5753 3.9543 3.9509 4.0398 3.9184 4.0782 4.0453 4.0660 3.8649 4.0524 1.0001 0.9946 0.9956 1.0263 1.0122 1.0111 1.0116 1.0032 1.0016 1.0006 1.0216 1.0257 1.0070 1.0061 0.9951 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0797 1.0107 0.9815 0.9313 1.0101 0.9272 1.0639 0.8737 1.3442 1.6521 1.5850 1.3729 0.8808 0.8708 0.9130 0.9651 0.9952 1.0144 0.9705 0.9921 0.9961 1.3238 1.2928 0.9380 0.9944 0.9980 0.9943 0.9908 0.9894 1.4538 1.4711 0.9649 1.3861 0.9648 1.3851 0.9784 0.9600 0.9624 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 -0.020051449 -1777.747840164974 -26.70261 26.41533 -0.28728 -10.75881 12.13908 1.38026 9.23165 -8.56300 0.66865 1.56037 3.96614