Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/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 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2326.6514818942 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 6.739e-06 Time for diagonalization 0.311 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.520 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/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" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 1465 GEPOL Volume 2540.5604 GEPOL Surface-area 1239.3405 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.44153236 2326.65148189 -4388.09301425 -7465.15908611 3077.06607186 -0.02511848 -4117.30572872 2055.86419636 2.00271289 94.000209508282 94.000209508282 188.000419016564 -143.921626175911 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5900 -2765.4753 -675.2976 -675.2776 -675.2179 -675.2174 -524.8817 -394.9682 -393.2175 -392.3465 -286.0006 -284.5636 -281.8677 -281.7681 -281.5032 -281.4638 -281.0550 -280.9155 -280.6673 -280.5432 -280.3881 -280.2545 -280.2061 -260.8908 -260.7753 -199.7257 -199.6106 -199.4961 -199.4866 -199.3800 -199.3714 -38.5302 -37.8847 -36.5529 -36.2539 -33.1907 -33.0702 -28.4182 -28.1497 -27.3372 -26.5543 -26.0797 -25.4855 -24.4469 -23.7463 -23.1896 -22.7289 -21.1937 -20.7565 -20.2938 -20.0653 -19.5363 -19.2519 -19.1535 -18.9669 -18.7595 -18.0838 -18.0391 -17.5697 -16.8885 -16.8421 -16.5208 -16.0150 -15.7250 -15.7185 -15.6514 -15.1519 -15.1161 -15.0531 -14.9069 -14.7007 -14.5530 -14.3723 -14.2334 -14.1212 -14.1097 -14.0503 -13.7265 -13.3984 -12.9908 -12.7838 -12.7149 -12.3384 -12.2074 -11.9263 -11.6296 -11.4849 -11.4108 -11.3006 -10.6966 -10.6032 -9.8872 -9.6007 -9.1669 1.0905 1.1139 2.1698 2.4717 3.2436 3.4569 3.7241 3.9439 4.0876 4.2087 4.4004 4.6132 4.7292 4.7890 5.0179 5.0614 5.1434 5.2711 5.4509 5.5439 5.6404 5.8522 6.0063 6.1614 6.4138 6.6243 7.0067 7.1319 7.2693 7.5144 7.5920 7.7196 7.9799 8.0183 8.1322 8.3230 8.4604 8.5222 8.6579 8.8568 9.0176 9.0375 9.1763 9.2447 9.4466 9.6356 9.7183 9.9018 10.0606 10.1920 10.3243 10.4358 10.4696 10.5513 10.6292 10.8253 10.9774 11.1645 11.2555 11.4388 11.5491 11.6583 11.8666 12.0011 12.0953 12.1752 12.2056 12.3149 12.4601 12.7775 12.8940 12.9686 13.0708 13.2554 13.2951 13.5967 13.6807 13.8562 13.9249 14.0004 14.1640 14.1907 14.3027 14.3536 14.4903 14.5644 14.6738 14.6974 14.8765 14.9867 15.1983 15.3868 15.4907 15.5765 15.8026 15.9711 16.0368 16.1074 16.2821 16.4614 16.6009 16.8014 16.9543 17.3427 17.4216 17.6415 17.6545 17.7896 18.0460 18.2862 18.3174 18.4019 18.7773 18.8337 19.0835 19.2158 19.4255 19.7104 19.8978 20.0846 20.2234 20.4853 20.6298 20.6442 21.1355 21.2718 21.4104 21.5949 21.6474 21.7189 21.9023 22.1604 22.2495 22.3704 22.5064 22.7867 22.8766 23.1106 23.3221 23.4776 23.6031 23.6307 23.6668 24.0198 24.1786 24.2636 24.4145 24.6212 24.7634 24.8358 25.0955 25.2871 25.3525 25.7012 26.1354 26.2733 26.5445 26.9131 26.9539 27.0868 27.2979 27.6028 27.6733 27.9219 27.9807 28.3540 28.3998 28.5506 28.7534 29.0319 29.1142 29.3416 29.4018 29.6038 29.7154 30.0955 30.2139 30.4257 30.4993 30.7031 30.9258 31.0665 31.3234 31.4522 31.6506 31.6876 31.9737 32.3224 32.6250 32.8311 32.9454 33.0863 33.5431 33.7509 33.8691 34.2226 34.2516 34.3497 34.7980 34.9046 35.1315 35.4579 35.6166 36.0458 36.2687 36.3707 36.5761 36.7634 36.9043 37.1651 37.3727 37.5897 37.7787 37.9714 38.0744 38.3807 38.5443 38.8186 38.9172 39.1781 39.3124 39.4565 39.5738 39.7782 40.1719 40.2666 40.8061 41.0879 41.3747 41.4907 41.7659 41.8352 42.0792 42.1867 42.2854 42.6993 42.8749 43.1840 43.3755 43.4895 43.5773 43.6935 43.8471 44.1928 44.4886 44.6482 44.7572 44.8258 45.0968 45.3750 45.5717 46.0595 46.1942 46.3414 46.5146 46.7524 47.4327 47.5804 47.8241 47.9546 48.2563 48.4350 48.5757 48.7334 48.9570 49.1872 49.3940 49.7870 50.0714 50.2915 50.3460 50.6009 50.8309 51.1171 51.2288 51.4272 51.6519 51.8542 52.0364 52.2961 52.4004 52.5107 52.8164 53.0346 53.1048 53.3969 53.7183 53.9933 54.2047 54.5170 54.6686 54.9812 55.0754 55.1942 55.4869 55.6380 55.7118 56.2334 56.3852 56.6501 57.0035 57.1380 57.3635 57.7815 57.9255 57.9855 58.2769 58.3433 58.6511 58.7918 59.0070 59.1508 59.2782 59.4009 59.5788 59.8530 59.9664 60.3816 60.5688 60.9230 61.3456 61.3903 61.6691 62.0141 62.3497 62.6085 62.6691 62.9744 63.0220 63.4993 63.7464 63.9189 64.0971 64.3605 64.5235 64.7251 64.7614 65.0625 65.2222 65.3179 65.4929 65.9130 66.1001 66.1329 66.3810 66.4672 66.5480 67.0157 67.3000 67.4971 67.5649 67.9900 68.2541 68.4789 68.9549 69.4473 69.5656 69.6225 69.6984 70.0173 70.2784 70.7440 71.2906 71.8384 71.9725 72.1308 72.1882 72.8760 73.3639 73.6454 74.0242 74.2757 74.6193 74.7236 74.9400 75.4757 75.7466 75.9650 76.2364 76.5631 76.8565 77.2059 77.7230 77.7729 78.0282 78.4543 78.7124 78.8419 79.1495 79.4509 79.7400 80.0209 80.1589 80.5516 80.8202 80.9476 81.1594 81.2445 81.3266 81.5235 81.6029 81.7576 81.8614 82.2596 82.2661 82.5988 82.7408 82.8376 83.0437 83.3955 83.5567 83.6860 83.8042 83.9754 84.2422 84.3914 84.5949 84.7196 84.8233 85.0589 85.0931 85.3650 85.6164 85.6754 85.8752 86.2972 86.4058 86.5745 86.7723 86.8552 87.0972 87.3506 87.4505 87.9468 88.1679 88.3461 88.4776 88.6295 88.6599 88.8316 89.0391 89.2323 89.2818 89.4287 89.7675 89.8505 90.0436 90.3479 90.4218 90.5824 90.7043 90.8947 90.9660 91.4471 91.5184 91.6242 91.7845 92.0852 92.3340 92.6759 92.8433 93.2059 93.4401 93.5928 93.7592 93.9005 94.1103 94.2945 94.3410 94.7031 94.9166 95.0186 95.2795 95.5693 95.6388 95.9127 96.2576 96.4326 96.7295 96.8771 97.0080 97.2580 97.5543 97.7900 98.0446 98.4217 98.4637 98.6449 98.8605 99.4650 99.5355 99.6687 100.0378 100.1034 100.2858 100.6809 100.8886 100.9754 101.3513 101.4719 101.7955 101.9106 102.0279 102.4814 102.6238 102.8999 103.1624 103.4983 103.8363 103.8967 104.0729 104.2310 104.5848 104.8359 105.0636 105.1093 105.2525 105.4390 106.0736 106.2405 106.4408 106.6158 106.7263 106.9195 107.0642 107.1487 107.4041 107.5581 107.7204 107.8985 108.1517 108.3202 108.7041 108.9610 109.2084 109.5469 109.5960 109.7196 110.1452 110.6275 110.8765 111.1451 111.2003 111.5739 111.8332 111.8471 112.1189 112.1361 112.3648 112.5944 112.7449 113.1620 113.2781 113.7798 113.9244 114.0755 114.2664 114.4641 114.6810 114.7220 115.4135 115.5255 115.7882 116.0111 116.1393 116.2750 116.6463 116.7335 117.2239 117.5711 117.9674 118.0366 118.1687 118.4837 118.5392 119.2554 119.4090 119.5428 119.9976 120.1063 120.2701 120.7751 121.1865 121.5556 121.8502 121.9673 122.1722 122.5433 123.1675 123.3850 123.4764 124.1574 124.6937 124.7360 125.6633 126.3665 126.8179 127.2019 127.5484 127.8597 128.1773 128.3570 129.4634 129.5917 130.4103 130.7258 130.9355 131.0853 131.4185 131.6487 132.1375 132.3465 132.8950 132.9411 133.0794 133.4537 133.9299 134.1575 134.3625 134.6205 134.9810 135.1641 135.4309 135.5867 135.9439 136.4059 136.6794 136.7897 137.0510 137.2183 137.6985 138.3732 138.6929 138.7622 139.1895 139.3217 139.6472 140.4508 140.9962 141.3991 141.7678 142.0788 142.3357 142.7926 142.8745 143.5030 143.5875 144.0597 144.4132 144.8403 144.9789 145.3797 145.6575 146.1733 146.8499 147.0819 147.4262 147.8658 148.1244 148.9827 149.2115 149.5427 149.9018 150.5233 150.5793 151.0779 151.2245 151.9107 151.9595 152.6448 153.0346 153.5196 153.7666 154.5549 154.6094 154.8618 155.1869 156.2150 156.3139 156.6646 157.3516 157.7048 158.4115 158.7183 159.4951 159.6278 160.3006 160.8109 161.2647 162.0237 162.6943 164.9174 166.7720 167.4178 168.0402 170.8428 172.6697 173.1138 173.8202 175.4929 175.7831 183.3383 185.1672 186.2782 188.5703 188.7621 188.8245 188.9924 189.0183 189.0651 189.2902 189.3925 189.6233 189.7779 190.4514 191.5319 191.9611 193.0000 193.5537 194.1426 194.9003 195.0839 195.9085 197.3134 199.1075 199.6083 200.8106 202.5834 202.6626 203.0464 203.6489 204.5753 205.5333 207.0105 208.0089 208.3546 221.4328 222.6339 222.8291 223.2900 224.2157 224.3637 227.2260 227.8788 228.2236 228.5442 229.0080 229.8506 230.2040 230.7340 230.8901 232.7806 234.3401 234.6345 239.2249 240.0696 242.3728 244.1663 245.1811 245.7289 245.9200 246.1001 247.4781 247.9562 248.4864 249.4468 294.6836 295.2812 297.2620 298.9492 312.2361 313.0607 613.1799 622.7881 624.7073 629.3595 631.6519 633.6180 635.2643 637.1370 639.7169 640.6348 642.9737 649.1023 651.6796 712.6777 715.5088 879.2820 883.6816 902.5730 1211.7550 1555.5610 1560.1374 1561.0547 1562.9185 -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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.078308 -0.083352 -0.200740 -0.199746 -0.198807 -0.198972 -0.284119 0.141547 -0.365255 -0.401265 0.120648 -0.143489 -0.071480 -0.003328 -0.026251 -0.165438 0.425481 -0.113250 -0.161939 0.070939 0.095984 0.289111 0.068688 0.082700 0.136848 0.130446 0.145643 0.121331 0.140532 0.125422 0.146026 0.166443 0.127604 0.160348 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0783 17.0834 9.2007 9.1997 9.1988 9.1990 8.2841 6.8585 7.3653 7.4013 5.8794 6.1435 6.0715 6.0033 6.0263 6.1654 5.5745 6.1132 6.1619 5.9291 5.9040 5.7109 5.9313 0.9173 0.8632 0.8696 0.8544 0.8787 0.8595 0.8746 0.8540 0.8336 0.8724 0.8397 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0783 -0.0834 -0.2007 -0.1997 -0.1988 -0.1990 -0.2841 0.1415 -0.3653 -0.4013 0.1206 -0.1435 -0.0715 -0.0033 -0.0263 -0.1654 0.4255 -0.1132 -0.1619 0.0709 0.0960 0.2891 0.0687 0.0827 0.1368 0.1304 0.1456 0.1213 0.1405 0.1254 0.1460 0.1664 0.1276 0.1603 1.2503 1.2196 1.0966 1.0982 1.0873 1.0882 2.0985 3.3043 2.8440 3.0332 3.7069 3.8716 3.8710 3.5558 3.9870 3.9151 4.3732 4.0507 4.0719 4.0508 3.8732 4.1359 4.0356 1.0457 1.0027 1.0252 0.9990 1.0218 1.0092 1.0192 1.0048 0.9971 0.9833 0.9952 1.2503 1.2196 1.0966 1.0982 1.0873 1.0882 2.0985 3.3043 2.8440 3.0332 3.7069 3.8716 3.8710 3.5558 3.9870 3.9151 4.3732 4.0507 4.0719 4.0508 3.8732 4.1359 4.0356 1.0457 1.0027 1.0252 0.9990 1.0218 1.0092 1.0192 1.0048 0.9971 0.9833 0.9952 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0915 1.0069 1.0682 1.0678 1.0735 1.0730 0.8655 1.2122 1.0195 0.8715 1.3476 1.6123 1.5812 1.3845 0.8759 0.9397 0.8934 1.0178 1.0048 0.9973 1.0071 0.9684 1.2947 1.2881 1.4308 1.4851 0.9796 0.9491 1.3886 0.9637 1.3860 0.9748 0.9575 0.9795 0.9644 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.018997102 -2061.460529460840 -9.51342 10.26323 0.74981 -7.38144 8.11485 0.73341 4.93609 -5.30138 -0.36529 1.11065 2.82304