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 2403.5728584981 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 6.634e-06 Time for diagonalization 0.307 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.509 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 1325 GEPOL Volume 2532.4262 GEPOL Surface-area 1198.7649 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -2061.43034179 2403.57285850 -4465.00320028 -7619.19742274 3154.19422246 -0.03030193 -4117.31431286 2055.88397108 2.00269780 94.000058860465 94.000058860465 188.000117720929 -143.926516026049 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 -2765.5195 -2765.4539 -675.3558 -675.2243 -675.2038 -675.2024 -524.8528 -394.9759 -393.2598 -392.3840 -285.9886 -284.5209 -281.8016 -281.7215 -281.4813 -281.4549 -281.1023 -280.9328 -280.5542 -280.4576 -280.3305 -280.1982 -280.1487 -260.8209 -260.7544 -199.6558 -199.5893 -199.4260 -199.4169 -199.3593 -199.3509 -38.5236 -37.8710 -36.5491 -36.2432 -33.1983 -32.9963 -28.3864 -28.1658 -27.2987 -26.5976 -25.9957 -25.4097 -24.4332 -23.7160 -23.1813 -22.7083 -21.3407 -20.6971 -20.2775 -20.0237 -19.5015 -19.3007 -19.1279 -19.1005 -18.5488 -18.0353 -17.9108 -17.7428 -16.8745 -16.6935 -16.4773 -15.9274 -15.7518 -15.6516 -15.4614 -15.1710 -15.1523 -15.0685 -14.7834 -14.6214 -14.4997 -14.4506 -14.2692 -14.0962 -14.0852 -14.0118 -13.6886 -13.6261 -12.8716 -12.8233 -12.6981 -12.2796 -12.1376 -11.8574 -11.6117 -11.4444 -11.3896 -11.2341 -10.7257 -10.7077 -9.9385 -9.5129 -9.1006 1.1395 1.1619 2.1355 2.5323 3.2835 3.4911 3.7666 3.8822 3.9559 4.2711 4.4115 4.7016 4.8080 4.9244 5.0866 5.1721 5.2224 5.3327 5.5144 5.6176 5.8925 5.9971 6.2251 6.4354 6.5689 6.7936 6.8008 7.0095 7.2729 7.3481 7.5783 7.7273 7.9046 8.0732 8.1482 8.3694 8.5003 8.5938 8.7145 8.9033 9.1149 9.1943 9.2562 9.4261 9.4843 9.5120 9.7530 9.9408 10.0166 10.1853 10.4433 10.5541 10.7273 10.7489 10.7759 10.8850 10.9746 11.0414 11.3112 11.3578 11.5400 11.6576 11.7533 11.9151 12.1652 12.2331 12.2869 12.4272 12.4730 12.5645 12.8090 12.9784 13.1412 13.2113 13.2710 13.6268 13.8066 13.8792 13.9012 14.0311 14.1404 14.2402 14.3350 14.4260 14.5777 14.5951 14.7441 14.9307 15.0223 15.1587 15.4164 15.4780 15.5225 15.7135 15.8918 16.1360 16.2186 16.3074 16.4192 16.6226 16.7527 17.0462 17.1614 17.2094 17.4721 17.6182 17.9136 18.0012 18.1223 18.2664 18.3830 18.4729 18.6910 18.9118 19.1946 19.3554 19.3980 19.7306 19.8377 20.0935 20.2919 20.5054 20.6467 20.9276 20.9491 21.0972 21.2438 21.5871 21.8065 21.8990 22.1042 22.1347 22.3700 22.4382 22.6166 22.7416 22.9194 23.1562 23.2531 23.4496 23.5465 23.8239 23.9458 24.1822 24.2227 24.4542 24.7906 24.9690 24.9919 25.2007 25.3138 25.4810 25.5654 26.2105 26.4159 26.6229 26.7470 26.9599 27.1634 27.3797 27.5621 27.8054 27.8571 28.3053 28.3556 28.6465 28.7931 28.9720 29.0369 29.2155 29.4065 29.5231 29.7515 29.8623 30.0079 30.3003 30.4123 30.5756 30.8279 30.9861 31.1014 31.3818 31.5454 31.7837 32.0901 32.1998 32.3053 32.5088 32.6615 32.8886 33.2657 33.4073 33.5121 33.7130 34.0143 34.1988 34.5170 34.7560 34.8699 35.0736 35.7502 36.0093 36.2417 36.3378 36.5151 36.6261 36.9545 37.1584 37.3074 37.4041 37.5908 37.7183 37.7731 37.9982 38.1736 38.3476 38.5715 38.9420 39.0796 39.3350 39.4844 39.7643 39.9261 40.1522 40.2749 40.5652 40.7264 41.0499 41.3075 41.4963 41.9234 42.1253 42.2521 42.3892 42.5279 42.8363 42.9832 43.2480 43.4365 43.7347 43.7937 43.9031 44.3493 44.5585 44.5698 44.8289 45.0105 45.1123 45.2374 45.4430 45.8071 46.0595 46.3757 46.6448 46.8082 47.2889 47.4619 47.6207 47.6536 48.0481 48.5264 48.6572 48.8765 49.0771 49.4980 49.6602 49.8848 50.1151 50.2227 50.5164 50.6968 51.0679 51.1278 51.3982 51.5529 51.5993 51.8789 51.9962 52.0872 52.4309 52.4797 52.6087 52.8856 53.1787 53.1925 53.3138 53.4124 54.0030 54.2472 54.4845 54.8226 55.1010 55.1503 55.4944 55.5788 55.7185 56.1858 56.2425 56.5877 57.0764 57.1916 57.3886 57.4435 57.6711 57.8861 57.9851 58.3926 58.5542 58.7603 58.8891 59.3588 59.3774 59.5618 59.6722 59.8479 60.0083 60.3072 60.7674 60.8573 61.2922 61.4116 61.4262 61.8558 62.0786 62.2138 62.4808 62.8006 63.1585 63.4220 63.5986 63.8086 64.0408 64.4051 64.6002 64.6529 64.8785 65.0930 65.1939 65.5297 65.7126 65.8567 65.9601 66.0575 66.1543 66.5489 66.6127 66.9190 67.0592 67.3453 67.5212 67.6002 67.9758 68.3842 68.7338 68.9630 69.2688 69.5739 69.6697 69.7891 70.1731 70.5297 70.8047 71.4187 71.9271 72.3313 72.5475 72.6486 73.0675 73.9379 74.1658 74.3652 74.4513 74.7285 74.8642 75.0547 75.2501 75.8082 76.0678 76.4644 76.7467 77.0536 77.4276 77.7837 78.2019 78.3022 78.3211 78.6139 78.8972 79.1183 79.5297 79.8999 80.0280 80.3643 80.4910 80.7767 80.9554 81.1539 81.3948 81.4525 81.6091 81.9248 81.9616 82.1252 82.4058 82.4698 82.6774 82.9427 83.0614 83.3422 83.4185 83.7186 83.7802 83.9514 84.2479 84.3567 84.4388 84.5761 84.9524 85.2040 85.4779 85.5451 85.5580 85.8748 86.0451 86.1688 86.3023 86.4881 86.8788 87.0322 87.2374 87.5351 87.5564 87.7628 87.8092 88.2883 88.3591 88.6513 88.7441 89.0504 89.1184 89.2669 89.3869 89.6948 89.8151 89.9443 90.1538 90.2397 90.5172 90.6560 90.7179 90.8896 91.0977 91.3549 91.5198 91.7676 91.8499 92.0639 92.2714 92.4532 92.7225 92.9424 93.1680 93.2895 93.5983 93.6797 93.9230 94.3253 94.5693 94.7177 94.8204 95.0627 95.2988 95.5205 95.6814 95.9575 96.3501 96.5984 96.7848 96.9095 97.1399 97.2151 97.4581 97.8280 97.9531 98.1761 98.5427 98.7247 98.8329 99.2003 99.4626 99.7332 99.7890 100.0714 100.2223 100.5560 100.8819 101.1626 101.3770 101.4609 101.6497 101.7303 102.0674 102.1978 102.5585 103.0086 103.1513 103.4581 103.6534 103.9306 104.1597 104.3824 104.4458 104.6311 104.8866 105.0705 105.3862 105.7953 105.8714 106.1012 106.2617 106.4721 106.7579 106.8502 107.0615 107.2404 107.4484 107.6671 107.7161 108.0436 108.3336 108.3766 108.5233 108.7802 109.0227 109.2250 109.6421 109.8208 110.3030 110.4085 110.4825 110.7657 111.0848 111.1490 111.5638 111.8554 112.0022 112.1796 112.4160 112.6422 112.7775 112.9410 113.1936 113.3205 113.7031 113.9302 114.0628 114.4742 114.6870 114.8153 115.2662 115.4268 115.8568 115.9275 116.2234 116.3544 116.6524 117.0228 117.2490 117.4199 117.5531 117.7364 117.8454 118.1839 118.5232 118.6708 118.6987 119.2878 119.6234 119.8514 120.1962 120.4997 120.7568 121.1905 121.8692 122.1017 122.3419 122.5564 122.9652 123.0319 123.4089 123.7239 124.3420 124.8072 125.0544 126.1760 126.5270 126.6740 126.8332 127.7688 127.9345 128.2600 128.6882 129.3462 129.7471 130.2179 130.3796 130.8890 131.2867 131.7766 132.0735 132.1362 132.3728 132.4872 132.8401 133.2573 133.7895 134.0312 134.1654 134.2449 134.7119 134.8563 135.1739 135.3118 135.7119 136.0651 136.5471 136.6908 136.8255 137.2383 137.4139 138.0665 138.2486 138.3266 138.5992 139.1264 139.6585 139.8396 140.7047 141.0244 141.8561 142.0061 142.1931 142.8250 143.0544 143.2679 143.4885 143.7582 144.1065 144.5469 145.2283 145.4026 146.1292 146.2128 146.3224 146.9510 147.1592 147.6043 147.7601 148.0361 148.6668 149.2416 149.7770 149.8583 150.2080 150.4415 150.8511 151.3753 151.9479 152.4385 152.8328 153.2333 153.6047 153.9613 154.5526 154.8258 154.9915 155.5350 156.1092 156.4408 156.8347 157.0077 157.7982 158.8871 159.1951 159.5259 159.9063 160.2183 160.5360 161.3978 161.7794 162.3191 163.8589 165.3902 167.3902 168.1084 170.9900 172.4131 174.3782 175.1365 175.8730 176.2235 182.9890 185.2254 186.3221 188.5286 188.8275 188.8969 189.0196 189.0598 189.1489 189.3369 189.4203 189.7023 189.7967 190.4343 191.3753 191.9767 193.0366 193.3873 194.1779 194.9669 195.1702 195.9234 196.6160 199.1554 199.6464 200.9478 202.4820 202.6141 203.0520 203.5157 204.4333 205.3820 207.0316 208.0652 208.3496 221.4579 222.5010 222.8510 223.3091 224.0436 224.3421 227.2788 227.9630 228.4402 228.8946 229.1228 230.0326 230.3300 231.1413 231.9695 233.0412 234.3488 234.6156 239.2647 240.0700 242.4349 244.3671 245.2468 245.8177 246.1673 246.5736 247.7517 248.0821 249.3860 249.6926 294.7092 295.3652 297.2846 299.2491 312.3032 313.2343 613.4556 622.8492 625.1880 629.3617 632.7641 633.9090 635.4967 638.2837 639.8977 640.6729 643.0758 649.7209 651.9916 712.8529 715.7355 878.2877 883.3967 901.8840 1211.1097 1556.2786 1559.7199 1562.4127 1565.3633 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 -0.081891 -0.086059 -0.200314 -0.201489 -0.200227 -0.199768 -0.306079 0.128313 -0.374783 -0.406644 0.047945 -0.106913 -0.036933 0.000754 -0.005899 -0.150759 0.455773 -0.123473 -0.158480 0.050070 0.096335 0.287398 0.079295 0.090429 0.134444 0.133254 0.117139 0.138670 0.144427 0.124820 0.147947 0.172933 0.126802 0.162964 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 17.0819 17.0861 9.2003 9.2015 9.2002 9.1998 8.3061 6.8717 7.3748 7.4066 5.9521 6.1069 6.0369 5.9992 6.0059 6.1508 5.5442 6.1235 6.1585 5.9499 5.9037 5.7126 5.9207 0.9096 0.8656 0.8667 0.8829 0.8613 0.8556 0.8752 0.8521 0.8271 0.8732 0.8370 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 -0.0819 -0.0861 -0.2003 -0.2015 -0.2002 -0.1998 -0.3061 0.1283 -0.3748 -0.4066 0.0479 -0.1069 -0.0369 0.0008 -0.0059 -0.1508 0.4558 -0.1235 -0.1585 0.0501 0.0963 0.2874 0.0793 0.0904 0.1344 0.1333 0.1171 0.1387 0.1444 0.1248 0.1479 0.1729 0.1268 0.1630 1.2454 1.2172 1.1007 1.0939 1.0858 1.0861 2.0824 3.3254 2.8654 3.0195 3.7644 3.9076 3.8894 3.3806 3.9819 3.8917 4.2925 4.0624 4.0661 4.0743 3.8588 4.1510 4.0261 1.0490 1.0034 1.0104 1.0212 1.0005 1.0009 1.0202 1.0040 0.9928 0.9821 0.9947 1.2454 1.2172 1.1007 1.0939 1.0858 1.0861 2.0824 3.3254 2.8654 3.0195 3.7644 3.9076 3.8894 3.3806 3.9819 3.8917 4.2925 4.0624 4.0661 4.0743 3.8588 4.1510 4.0261 1.0490 1.0034 1.0104 1.0212 1.0005 1.0009 1.0202 1.0040 0.9928 0.9821 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 1.0811 1.0067 1.0602 1.0492 1.0743 1.0770 0.8626 1.1849 1.0389 0.8612 1.3572 0.1048 1.6211 1.5718 1.3797 0.8962 0.9552 0.8630 1.0375 0.9964 1.0081 0.9639 1.0188 1.2844 1.2512 1.4403 1.4767 1.0006 0.9423 1.3875 0.9656 1.3806 0.9774 0.9613 0.9835 0.9630 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 -0.020384876 -2061.450726661751 -10.68225 11.26615 0.58390 -18.38151 17.87474 -0.50678 3.40300 -4.86653 -1.46353 1.65520 4.20718