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 2379.7049909404 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 6.741e-06 Time for diagonalization 0.304 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.473 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 1314 GEPOL Volume 2570.3464 GEPOL Surface-area 1215.1848 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -2061.44130214 2379.70499094 -4441.14629309 -7571.60163236 3130.45533927 -0.02670832 -4117.28840926 2055.84710712 2.00272111 94.000057761920 94.000057761920 188.000115523839 -143.918515297478 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 -2765.5604 -2765.4535 -675.2995 -675.2483 -675.1980 -675.1916 -524.8566 -394.9939 -393.2468 -392.3629 -285.9887 -284.5495 -281.8318 -281.7341 -281.4953 -281.4839 -281.1410 -280.9464 -280.5966 -280.4984 -280.3548 -280.2072 -280.1697 -260.8612 -260.7535 -199.6961 -199.5886 -199.4663 -199.4575 -199.3582 -199.3499 -38.4986 -37.8584 -36.5238 -36.2293 -33.1834 -33.0529 -28.3945 -28.1511 -27.3067 -26.5642 -26.0311 -25.4361 -24.4398 -23.7307 -23.1930 -22.7146 -21.2552 -20.7289 -20.2948 -20.0311 -19.5337 -19.2484 -19.1323 -19.0549 -18.6411 -18.0255 -17.9808 -17.7546 -16.9134 -16.7583 -16.4815 -15.9579 -15.7416 -15.6503 -15.3694 -15.2835 -15.0894 -14.9814 -14.8504 -14.6399 -14.5059 -14.4820 -14.2756 -14.1018 -14.0822 -14.0229 -13.7793 -13.5111 -12.9599 -12.8093 -12.7028 -12.3610 -12.2074 -11.8903 -11.5969 -11.4537 -11.3810 -11.2294 -10.6948 -10.6150 -9.9226 -9.5705 -9.1251 1.1276 1.1473 2.1264 2.5008 3.2345 3.4369 3.7315 3.8908 4.0586 4.2241 4.3015 4.6557 4.7357 4.9046 5.0553 5.0945 5.1492 5.2978 5.3764 5.6111 5.8390 5.9570 6.2304 6.3375 6.6214 6.7059 6.7684 6.9936 7.2380 7.4252 7.4733 7.6313 7.7414 7.9767 8.1854 8.3371 8.4868 8.5242 8.6019 8.8535 8.9504 9.0398 9.1348 9.3785 9.4434 9.6298 9.6757 9.9289 10.0476 10.1624 10.3607 10.4746 10.5119 10.7389 10.8202 10.8368 10.9720 11.1211 11.2585 11.4900 11.5467 11.6857 11.6915 11.9598 12.1644 12.2417 12.2854 12.4005 12.5031 12.6541 12.7314 12.7880 13.0909 13.1798 13.3549 13.5837 13.7215 13.7484 13.8790 14.0046 14.0912 14.1878 14.2407 14.3017 14.3976 14.4689 14.5421 14.7331 14.8155 14.8905 15.0306 15.4563 15.5967 15.7553 15.9388 16.0562 16.1861 16.3128 16.4413 16.5512 16.8985 16.9348 17.0477 17.1823 17.4662 17.5325 17.6487 17.9911 18.1017 18.3233 18.4299 18.4399 18.5717 18.9374 19.0767 19.1927 19.5941 19.6666 19.9094 20.0210 20.0660 20.4305 20.5849 20.7235 20.9365 21.0867 21.4308 21.6223 21.7360 21.8360 21.9461 22.0474 22.2912 22.5118 22.6417 22.7599 22.8331 22.9987 23.2727 23.4157 23.5197 23.6243 23.7820 23.8774 24.1772 24.4049 24.5700 24.6762 24.8538 25.0787 25.2455 25.3678 25.5343 25.7011 25.9106 26.3117 26.5456 26.7477 26.9762 27.1634 27.3598 27.5499 28.0325 28.0901 28.1526 28.5166 28.6897 28.8124 29.0915 29.1239 29.2386 29.3699 29.4566 29.6519 29.8020 30.1831 30.1963 30.4588 30.6103 30.7528 30.9956 31.2354 31.3875 31.6653 31.7614 31.9164 32.2819 32.3594 32.3730 32.6957 32.9929 33.2170 33.5203 33.5596 33.9575 34.1808 34.3779 34.6287 34.7041 34.9103 35.0214 35.6616 35.9578 36.3230 36.4083 36.5974 36.7419 37.0917 37.1636 37.2505 37.3732 37.4725 37.7634 37.8280 38.2116 38.2707 38.5280 38.5501 38.9139 38.9540 39.4183 39.6514 39.7181 39.8306 40.1183 40.3905 40.8026 41.2068 41.3468 41.5121 41.7349 41.9861 42.1575 42.2935 42.3889 42.8012 42.9808 43.1205 43.2250 43.3482 43.6026 43.8852 43.9764 44.2285 44.4205 44.8270 44.9764 45.0495 45.2290 45.2546 45.5325 45.9603 46.1896 46.4029 46.5815 46.8350 47.4520 47.5273 47.8327 47.9911 48.1260 48.6183 48.7691 48.9221 49.1317 49.4227 49.4876 49.5559 50.2292 50.3901 50.6268 50.7593 51.0247 51.1917 51.2456 51.5588 51.6636 51.8637 52.0830 52.3467 52.4724 52.5281 52.7388 52.8465 52.9761 53.3926 53.6423 53.7331 54.1488 54.3414 54.5342 54.5755 54.9971 55.3500 55.4927 55.6956 56.1261 56.5233 56.8235 56.9371 57.1568 57.3849 57.5791 57.8004 57.8973 58.2587 58.3678 58.5017 58.6975 58.7412 59.1300 59.3605 59.3992 59.4819 59.7741 59.8441 59.9814 60.4726 60.7913 60.9187 61.2828 61.3166 61.6806 61.9512 62.1056 62.7106 62.7846 62.9456 63.2496 63.4014 63.7618 63.9220 64.0137 64.5170 64.6026 64.7105 65.0198 65.1342 65.2746 65.3295 65.6078 65.8205 65.8291 66.0721 66.3182 66.5253 66.5731 66.5972 67.1983 67.2703 67.6154 67.9234 68.5033 68.6237 69.0726 69.1216 69.4064 69.6302 69.6949 69.8729 70.1635 70.7702 71.4586 71.5684 72.1704 72.5466 72.8857 73.0863 73.8570 73.8863 74.1583 74.5064 74.7186 74.7339 74.9925 75.6186 75.6612 76.0017 76.3765 76.8498 76.9520 77.1912 77.5511 77.8613 78.1943 78.2914 78.3746 78.7908 79.0519 79.6989 79.8361 79.9285 79.9759 80.4692 80.6168 80.8225 81.0686 81.3220 81.5273 81.6180 81.6876 81.7822 82.1298 82.2085 82.5887 82.7837 82.8177 83.0629 83.2518 83.4378 83.6679 83.7092 84.0582 84.2119 84.2768 84.6074 84.7932 84.8936 84.9691 85.1551 85.3604 85.4793 85.5417 85.8233 85.9170 86.2180 86.4050 86.6148 86.7748 87.3088 87.3460 87.5803 87.8587 88.1141 88.1795 88.3736 88.4661 88.5797 88.8866 88.9661 89.0292 89.2394 89.4140 89.6646 89.9455 90.0465 90.2075 90.3187 90.4051 90.4218 90.7036 90.8549 91.0909 91.3575 91.5624 91.7848 92.1060 92.2149 92.2371 92.7321 92.9090 93.1509 93.3562 93.5969 93.7504 93.8079 94.2053 94.4826 94.5066 94.6433 94.9051 95.2565 95.4245 95.5450 95.9683 96.2617 96.3437 96.7127 96.8595 96.9512 97.0523 97.1979 97.4900 97.9125 98.0680 98.5049 98.7587 98.8510 99.0225 99.1186 99.3954 99.5910 99.7110 100.2017 100.5311 100.6406 100.8743 101.1812 101.2494 101.5096 101.7449 101.8703 102.0587 102.3365 102.7856 102.9176 103.2806 103.5139 103.7689 103.8210 103.9382 104.2637 104.6006 104.8272 105.0516 105.0630 105.4844 105.9163 106.1189 106.2317 106.3860 106.5663 106.6978 107.0433 107.1342 107.2725 107.4988 107.8154 107.9908 108.0956 108.3356 108.4911 108.8332 109.0454 109.1227 109.2430 109.3983 109.8402 110.0989 110.4598 110.7483 110.9952 111.1520 111.2576 111.4859 111.7281 112.0995 112.1642 112.5302 112.7881 112.9857 113.0302 113.2931 113.4495 113.7176 113.8216 114.1168 114.3684 114.4860 114.6776 115.1692 115.7556 115.9735 116.1246 116.3732 116.4706 116.8415 117.0689 117.1801 117.5421 117.7333 117.9302 118.0790 118.3889 118.6223 118.7653 119.3194 119.7626 120.1497 120.3627 120.6554 120.7714 120.8477 121.3126 121.7449 121.9667 122.2523 122.4921 122.9523 123.2431 123.5761 124.2069 124.5356 125.4351 125.8267 126.3681 126.6159 126.8089 127.6370 127.9828 128.0943 128.5381 129.0918 129.7140 130.0232 130.4321 130.8720 131.0577 131.4694 132.0104 132.0535 132.2123 132.6263 132.9457 133.1545 133.4729 133.8581 134.1325 134.3966 134.7738 134.8576 135.3193 135.4008 135.7668 135.8378 136.2314 136.6785 136.7405 137.1884 137.5892 137.8672 138.4089 138.4521 138.8775 139.2597 139.8951 140.3655 140.7427 141.0981 141.5301 142.1312 142.1644 142.6669 142.9680 143.1533 143.5443 143.8390 143.8624 144.1686 144.6072 145.0746 145.3916 146.0843 146.2841 146.6591 147.3376 147.4473 148.0017 148.1040 148.7867 149.2996 149.6141 149.9217 150.0014 150.3353 150.7996 151.6921 152.0142 152.0910 152.4922 152.8848 153.4392 153.9836 154.1046 154.6233 154.9317 155.1877 156.1424 156.4062 156.5198 157.0516 157.6958 158.9631 159.2607 159.6171 159.8743 160.2079 160.7716 161.4043 161.7240 162.4869 164.9391 165.3639 167.0094 167.5465 170.7109 172.4313 174.2552 174.4176 175.4703 175.9449 183.3210 184.7042 186.4147 188.6888 188.7795 188.9147 189.0230 189.0611 189.0887 189.3263 189.4225 189.6701 189.7628 190.5094 191.3666 191.9621 193.0517 193.9649 194.4327 194.9107 195.0970 195.9041 197.0508 199.1707 199.6132 200.4426 202.2170 202.5728 203.0480 203.6358 204.2585 205.5318 207.0567 207.8659 208.3380 221.4568 222.4948 222.8477 223.3111 223.9712 224.2255 227.2515 227.9115 228.3696 228.7268 229.0414 229.8833 230.2421 230.8402 231.0370 232.8119 234.3767 234.6525 239.1910 240.0485 242.4519 244.2996 245.1703 245.7908 246.0905 246.2229 247.5163 248.0205 248.7750 249.5265 294.7039 295.2124 297.2801 299.1171 312.2542 313.1028 613.2051 622.8244 625.0448 629.3025 632.1714 633.6926 635.3958 637.8897 639.6466 640.4243 642.8298 648.8904 651.8264 712.7302 715.2857 878.9126 883.4704 902.0148 1210.6878 1555.8900 1559.8738 1561.7067 1563.7601 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 -0.081449 -0.083951 -0.200768 -0.204478 -0.198076 -0.197090 -0.294868 0.140053 -0.373136 -0.400186 0.072719 -0.141198 -0.035610 0.032682 -0.019622 -0.165625 0.447070 -0.114729 -0.158852 0.062534 0.091993 0.283900 0.076474 0.081810 0.134179 0.133523 0.125483 0.126923 0.139312 0.124400 0.144593 0.167922 0.122707 0.161362 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 17.0814 17.0840 9.2008 9.2045 9.1981 9.1971 8.2949 6.8599 7.3731 7.4002 5.9273 6.1412 6.0356 5.9673 6.0196 6.1656 5.5529 6.1147 6.1589 5.9375 5.9080 5.7161 5.9235 0.9182 0.8658 0.8665 0.8745 0.8731 0.8607 0.8756 0.8554 0.8321 0.8773 0.8386 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 -0.0814 -0.0840 -0.2008 -0.2045 -0.1981 -0.1971 -0.2949 0.1401 -0.3731 -0.4002 0.0727 -0.1412 -0.0356 0.0327 -0.0196 -0.1656 0.4471 -0.1147 -0.1589 0.0625 0.0920 0.2839 0.0765 0.0818 0.1342 0.1335 0.1255 0.1269 0.1393 0.1244 0.1446 0.1679 0.1227 0.1614 1.2483 1.2192 1.0981 1.0930 1.0884 1.0906 2.0932 3.3046 2.8454 3.0288 3.7590 3.9267 3.8630 3.4579 3.9714 3.9229 4.3526 4.0530 4.0764 4.0579 3.8739 4.1398 4.0282 1.0519 1.0039 1.0074 1.0264 1.0093 1.0048 1.0200 1.0050 0.9956 0.9829 0.9947 1.2483 1.2192 1.0981 1.0930 1.0884 1.0906 2.0932 3.3046 2.8454 3.0288 3.7590 3.9267 3.8630 3.4579 3.9714 3.9229 4.3526 4.0530 4.0764 4.0579 3.8739 4.1398 4.0282 1.0519 1.0039 1.0074 1.0264 1.0093 1.0048 1.0200 1.0050 0.9956 0.9829 0.9947 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0875 1.0079 1.0723 1.0510 1.0722 1.0777 0.8430 1.2130 1.0221 0.8715 1.3467 0.1035 1.6104 1.5802 1.3819 0.8867 0.9606 0.8792 1.0250 0.9994 1.0037 0.9723 1.0142 1.2901 1.2674 1.4318 1.4900 0.9874 0.9471 1.3920 0.9651 1.3822 0.9758 0.9605 0.9796 0.9639 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 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 -0.019696521 -2061.460998666194 -10.65315 11.39810 0.74495 -17.76066 17.11198 -0.64868 2.57506 -3.86448 -1.28942 1.62430 4.12864