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 2390.8328138871 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 6.783e-06 Time for diagonalization 0.302 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.489 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 "WATER" 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 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1347 GEPOL Volume 2521.8418 GEPOL Surface-area 1201.2991 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.43078786 2390.83281389 -4452.26360175 -7593.63153508 3141.36793333 -0.03510205 -4117.31992917 2055.88914131 2.00269550 93.999910237660 93.999910237660 187.999820475320 -143.924550447190 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 -2765.4322 -2765.3907 -675.2530 -675.2097 -675.1798 -675.1446 -524.8394 -394.9912 -393.2396 -392.3791 -285.9544 -284.4908 -281.7359 -281.6799 -281.5270 -281.4671 -281.0717 -280.9285 -280.5061 -280.4197 -280.2665 -280.1463 -280.1044 -260.7330 -260.6936 -199.5677 -199.5297 -199.3378 -199.3296 -199.2978 -199.2891 -38.5151 -37.7843 -36.4342 -36.2559 -33.2101 -33.0227 -28.3275 -28.1535 -27.2354 -26.5927 -26.0022 -25.4015 -24.4349 -23.6284 -23.0827 -22.6391 -21.1526 -20.6536 -20.3235 -20.0612 -19.3235 -19.2784 -19.1556 -18.9762 -18.6191 -18.0027 -17.9754 -17.7402 -17.0936 -16.4767 -16.3807 -15.9737 -15.8214 -15.6546 -15.4254 -15.2723 -15.0192 -14.9386 -14.6921 -14.5579 -14.4460 -14.3346 -14.1680 -14.1103 -14.0790 -13.9989 -13.7663 -13.3264 -12.8179 -12.7729 -12.7385 -12.2607 -12.1868 -11.8638 -11.6425 -11.4008 -11.3019 -11.1359 -10.7274 -10.6971 -9.9158 -9.4819 -9.0501 1.1613 1.2315 2.1704 2.5969 3.2743 3.5476 3.8378 3.8866 4.1317 4.2526 4.3614 4.6525 4.8393 4.9289 5.0902 5.1630 5.2285 5.4622 5.5179 5.7370 5.9685 6.0700 6.2706 6.3796 6.5297 6.7309 7.0362 7.1283 7.3906 7.4699 7.6556 7.8008 7.8872 7.9770 8.1040 8.4468 8.5043 8.6204 8.6845 8.7927 8.9134 8.9593 9.1849 9.2683 9.3833 9.4850 9.6859 9.7743 9.9536 10.1127 10.2890 10.4484 10.7077 10.8155 10.8997 10.9625 11.0448 11.2038 11.2720 11.4511 11.6230 11.7153 11.7860 11.8454 12.0444 12.2088 12.2258 12.4359 12.5284 12.6890 12.7807 12.8513 13.1350 13.1917 13.3686 13.4724 13.6422 13.7197 13.9028 14.0752 14.1213 14.1892 14.2787 14.4040 14.5222 14.5401 14.6405 14.9171 15.0475 15.0886 15.5188 15.5566 15.6360 15.7661 16.0610 16.1008 16.2197 16.3231 16.5482 16.7063 16.8519 17.0998 17.2763 17.3892 17.4728 17.5944 17.8569 17.9137 17.9828 18.2529 18.4627 18.6950 18.9800 19.0328 19.1255 19.2752 19.5161 19.8133 19.9344 19.9802 20.0725 20.3441 20.6825 20.8958 21.0933 21.2514 21.3593 21.5452 21.7570 21.9469 21.9693 22.1373 22.3235 22.4543 22.5762 22.6751 22.7909 23.0565 23.1940 23.5515 23.6949 23.8519 24.0766 24.1231 24.2921 24.4841 24.5995 24.7186 24.9551 25.0285 25.2425 25.4146 25.4823 25.7172 26.1050 26.3140 26.5896 26.7445 26.9006 27.1141 27.2354 27.3664 27.6754 27.8905 28.1773 28.3769 28.7625 28.9047 29.0282 29.0592 29.2444 29.4960 29.6456 29.7116 30.1027 30.2369 30.3335 30.6044 30.6862 30.9211 30.9683 31.1392 31.3199 31.6730 31.7576 32.1025 32.4608 32.6788 32.8365 32.9247 33.0811 33.3887 33.5185 33.8615 34.1007 34.2459 34.4423 34.8965 35.0605 35.4598 35.6884 35.8056 36.1320 36.3739 36.4699 36.4999 36.6418 36.9683 37.2042 37.4785 37.5339 37.7147 37.8122 37.9656 38.2928 38.4910 38.6940 38.8769 39.0380 39.1420 39.4130 39.5510 39.7375 39.8480 40.0077 40.3658 40.7099 40.9019 41.0626 41.2297 41.6801 41.7516 41.9793 42.3294 42.4738 42.5908 42.7985 42.9141 43.1814 43.3062 43.5652 43.8141 43.9694 44.3473 44.5477 44.6545 44.9534 45.2361 45.5195 45.6781 45.7731 46.0099 46.2215 46.3303 46.6182 47.0318 47.1260 47.3343 47.6827 47.7649 48.0615 48.1790 48.3726 48.7536 48.8954 49.2911 49.4392 49.6095 49.9970 50.3308 50.4658 50.8780 50.9851 51.3312 51.3921 51.6151 51.6803 51.9060 52.0555 52.2316 52.2938 52.3552 52.6508 52.7157 53.0523 53.1967 53.2883 53.5446 53.9047 54.3342 54.4806 54.7254 54.9965 55.3593 55.7040 55.9939 56.1136 56.4315 56.5799 56.6517 57.0511 57.1425 57.3752 57.7830 58.0210 58.1625 58.4543 58.5845 58.8803 59.0153 59.2436 59.4282 59.5101 59.6366 59.7555 59.8494 60.0028 60.3311 60.5617 61.1863 61.2789 61.3929 61.6294 61.9750 62.3665 62.5005 62.8104 63.0233 63.3093 63.7435 63.9153 64.0575 64.3325 64.4832 64.6498 64.9069 64.9674 65.1125 65.2887 65.5728 65.6481 65.7308 65.9951 66.1172 66.2097 66.4514 66.6596 66.9335 67.3458 67.7825 67.9673 68.1642 68.2360 68.5948 68.7405 68.9041 69.3159 69.5758 70.0370 70.8205 71.0479 71.2263 71.5432 71.9872 72.3220 72.4279 72.4567 72.9840 73.4750 73.7942 74.0509 74.4050 74.5163 74.9222 75.2658 75.7106 75.9773 76.1276 76.5409 76.6328 77.0873 77.2248 77.7481 77.9550 78.4093 78.6689 78.7639 79.0210 79.2784 79.6284 79.8243 80.1076 80.4719 80.6897 80.7712 80.9499 81.0784 81.2426 81.3346 81.5138 81.5664 81.8810 82.1728 82.4391 82.5606 82.6406 82.8841 82.9801 83.0370 83.4417 83.6273 83.7205 83.8294 84.0375 84.2456 84.2873 84.6260 84.7002 84.9840 85.2914 85.4003 85.4516 85.6134 86.0437 86.2546 86.4853 86.5803 86.7433 86.9837 87.0433 87.3157 87.3710 87.6301 87.7747 87.9850 88.0546 88.2576 88.4867 88.5107 88.5885 89.0800 89.2705 89.3342 89.5096 89.6363 89.8740 90.1452 90.3059 90.4365 90.6978 90.7480 90.9918 91.1864 91.4031 91.5484 91.6149 91.7244 92.2383 92.2982 92.4961 93.0247 93.0545 93.1888 93.4591 93.8666 93.9756 94.2750 94.3204 94.5157 95.0867 95.2838 95.3514 95.5588 95.6381 95.9504 96.0444 96.2171 96.4683 96.8430 96.9539 97.5072 97.5861 97.8281 98.1147 98.2966 98.7230 98.8069 99.0530 99.1134 99.3384 99.4605 99.6271 100.0601 100.0877 100.3974 100.5502 100.6925 101.2023 101.3809 101.5678 101.7298 101.8695 102.1704 102.3742 102.9147 103.0061 103.2774 103.5247 103.8039 103.8707 104.1923 104.3778 104.6751 104.7525 104.9265 105.2413 105.5732 105.8919 106.0168 106.1304 106.2957 106.5221 106.7655 106.8494 107.0580 107.2900 107.5049 107.8529 107.9638 108.3130 108.5318 108.6762 108.9110 109.0210 109.3507 109.5063 109.5451 109.8216 110.1492 110.5278 111.0004 111.2252 111.3601 111.5188 111.7636 111.8733 112.2526 112.3421 112.5461 112.7578 113.1614 113.2907 113.3638 113.6949 113.9831 114.2968 114.4378 114.5163 114.9128 115.0150 115.5406 115.7279 115.8757 115.9768 116.1996 116.5703 116.7568 117.1128 117.3022 117.5359 117.8534 117.9916 118.6773 118.9879 119.1531 119.4280 119.6217 120.0409 120.1832 120.3029 120.8318 121.0129 121.1668 121.5317 121.8883 122.0055 122.2018 122.5975 122.8261 123.4863 123.6215 124.1762 124.4694 126.1930 126.3394 126.4370 126.7844 126.8407 127.5054 127.9700 128.8046 129.0462 129.4387 130.1175 130.4560 130.9071 131.0837 131.4236 131.7636 131.9683 132.2284 132.7045 132.8131 133.0319 133.4782 133.7453 133.9113 134.1526 134.3343 134.6517 134.7442 134.9491 135.2523 135.3990 135.7350 136.1690 136.4660 136.4956 136.6020 136.6786 137.4982 137.7877 138.1281 138.5682 138.7304 139.2293 139.9518 140.4063 140.7753 141.3581 142.0268 142.6022 142.7755 143.0221 143.2707 143.4628 143.7132 144.2722 144.7088 144.8903 145.2489 145.6795 146.0745 146.5925 146.8688 147.2512 148.0057 148.3029 148.6717 148.8822 149.3841 149.7713 150.0676 150.4939 150.9708 151.1862 151.5882 151.8115 152.0153 152.1915 152.7791 153.3569 153.6380 154.2114 154.6217 155.0070 155.2574 155.8802 156.4415 156.6690 157.5381 157.8728 158.6193 159.0882 159.6603 159.9129 160.0096 160.4952 160.6475 161.5116 162.7373 165.2994 166.3411 167.0287 167.8083 171.0860 172.7499 173.1466 174.7815 175.1056 175.9735 183.0471 184.3222 186.7796 188.8319 188.9042 188.9613 189.1011 189.1265 189.1840 189.2905 189.5504 189.6277 190.0370 190.5272 191.0852 192.1408 193.5199 193.9310 194.4908 194.7981 195.7209 195.9524 196.9211 198.6404 200.6040 201.0638 201.3397 202.3220 202.8345 203.5030 204.3805 205.7484 206.8603 208.1254 209.1439 221.4719 222.4123 222.8608 223.3227 224.2207 224.4141 227.3097 228.1559 228.7012 229.1175 229.1771 229.8536 230.6314 230.7939 231.7576 232.6122 234.5019 235.2466 238.6720 240.7136 243.0982 244.0323 245.4268 246.0114 246.2431 247.1414 247.8564 248.4714 249.2973 249.6319 294.7289 296.0251 297.3106 299.1611 312.3557 313.5501 613.1040 622.9006 625.5353 629.2377 631.8223 633.7357 635.4826 637.9581 639.7890 640.3552 643.7302 649.1794 651.8587 712.7178 716.5849 877.9095 882.8571 902.3793 1211.2761 1557.7918 1559.1868 1561.7104 1565.7066 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 -0.086078 -0.089222 -0.194997 -0.202658 -0.201873 -0.192199 -0.308212 0.088062 -0.353943 -0.415829 0.176905 -0.120488 -0.074251 -0.016543 -0.009832 -0.159451 0.467786 -0.143781 -0.175002 0.068353 0.107506 0.278738 0.072972 0.079563 0.128057 0.136869 0.127435 0.133550 0.143438 0.121766 0.148020 0.179063 0.123386 0.162890 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 17.0861 17.0892 9.1950 9.2027 9.2019 9.1922 8.3082 6.9119 7.3539 7.4158 5.8231 6.1205 6.0743 6.0165 6.0098 6.1595 5.5322 6.1438 6.1750 5.9316 5.8925 5.7213 5.9270 0.9204 0.8719 0.8631 0.8726 0.8664 0.8566 0.8782 0.8520 0.8209 0.8766 0.8371 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 -0.0861 -0.0892 -0.1950 -0.2027 -0.2019 -0.1922 -0.3082 0.0881 -0.3539 -0.4158 0.1769 -0.1205 -0.0743 -0.0165 -0.0098 -0.1595 0.4678 -0.1438 -0.1750 0.0684 0.1075 0.2787 0.0730 0.0796 0.1281 0.1369 0.1274 0.1336 0.1434 0.1218 0.1480 0.1791 0.1234 0.1629 1.2348 1.2145 1.0974 1.0959 1.0836 1.0895 2.0660 3.3676 2.8749 3.0207 3.5784 3.9330 3.9139 3.5119 3.9539 3.9451 4.3142 4.0803 4.0557 4.0535 3.8405 4.1230 4.0383 1.0728 0.9978 1.0034 0.9996 1.0063 1.0045 1.0215 1.0041 0.9912 0.9846 0.9948 1.2348 1.2145 1.0974 1.0959 1.0836 1.0895 2.0660 3.3676 2.8749 3.0207 3.5784 3.9330 3.9139 3.5119 3.9539 3.9451 4.3142 4.0803 4.0557 4.0535 3.8405 4.1230 4.0383 1.0728 0.9978 1.0034 0.9996 1.0063 1.0045 1.0215 1.0041 0.9912 0.9846 0.9948 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0644 0.9998 1.0522 1.0781 1.0615 1.0763 0.8572 1.1676 1.0524 0.8806 1.3670 1.6331 1.5735 1.3787 0.9107 0.9055 0.8321 1.0169 0.9968 0.9945 1.0047 0.9793 1.2688 1.3128 1.4282 1.4853 0.9785 0.9499 1.3872 0.9709 1.3752 0.9777 0.9528 0.9834 0.9615 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 -0.019340917 -2061.450128779049 -16.00053 15.34801 -0.65252 -21.52408 21.27381 -0.25026 7.27752 -6.08274 1.19478 1.38416 3.51826