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 2368.6228079974 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 6.665e-06 Time for diagonalization 0.315 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.537 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 1406 GEPOL Volume 2556.9714 GEPOL Surface-area 1218.8255 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -2061.43197564 2368.62280800 -4430.05478364 -7549.03379127 3118.97900764 -0.03072260 -4117.31573584 2055.88376020 2.00269870 94.000147457373 94.000147457373 188.000294914747 -143.925114804412 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 -2765.5430 -2765.4590 -675.2927 -675.2476 -675.2099 -675.1986 -524.8612 -394.9605 -393.2500 -392.3768 -285.9808 -284.5247 -281.8183 -281.7286 -281.4653 -281.4530 -281.0740 -280.9287 -280.5795 -280.4593 -280.3447 -280.1925 -280.1591 -260.8443 -260.7596 -199.6792 -199.5944 -199.4494 -199.4403 -199.3644 -199.3560 -38.5484 -37.8255 -36.4719 -36.2992 -33.1942 -33.0195 -28.3957 -28.1622 -27.3100 -26.5873 -26.0171 -25.4381 -24.4324 -23.7202 -23.1733 -22.5896 -21.2361 -20.7763 -20.2725 -20.0090 -19.5282 -19.2923 -19.1774 -19.0405 -18.5780 -18.0129 -17.9948 -17.7344 -16.9397 -16.7524 -16.4519 -15.8776 -15.8554 -15.6626 -15.3238 -15.2730 -15.0261 -14.9480 -14.7848 -14.5969 -14.4792 -14.4173 -14.3081 -14.1794 -14.1179 -13.9964 -13.7420 -13.4264 -12.9720 -12.8019 -12.6687 -12.3800 -12.1870 -11.9247 -11.6138 -11.4547 -11.3885 -11.2226 -10.7017 -10.6916 -9.9129 -9.5586 -9.1197 1.1267 1.1437 2.1498 2.5232 3.2636 3.4705 3.7512 3.9496 4.0681 4.1478 4.4622 4.6989 4.7433 4.8981 5.0528 5.1510 5.2610 5.3667 5.4428 5.6613 5.8794 6.0026 6.1805 6.3638 6.5950 6.7934 6.9703 7.0876 7.2631 7.4002 7.5603 7.6860 7.8273 8.0052 8.1283 8.3878 8.4808 8.5459 8.6464 8.8932 8.9579 9.1431 9.2498 9.3119 9.4750 9.6207 9.6322 9.9137 10.0253 10.1911 10.4124 10.5035 10.6091 10.6281 10.8029 10.8686 11.1477 11.2090 11.2403 11.4385 11.4857 11.6977 11.7909 11.9702 12.1068 12.1589 12.3176 12.3457 12.5013 12.5343 12.7676 12.9215 13.0922 13.1767 13.4021 13.6452 13.7117 13.7920 13.8770 14.0090 14.0881 14.1420 14.3336 14.4665 14.5727 14.6181 14.7008 14.7337 14.9559 14.9969 15.1038 15.4365 15.5689 15.7162 15.9127 16.0944 16.1875 16.3324 16.4731 16.6024 16.9358 17.0362 17.0798 17.3128 17.4644 17.6005 17.7032 18.0259 18.1380 18.2818 18.3368 18.5258 18.6573 18.9384 19.0812 19.2135 19.6361 19.7267 19.9396 20.1085 20.1989 20.4502 20.5103 20.6881 20.9599 21.1038 21.2669 21.5373 21.8267 21.8742 21.9887 22.0703 22.4072 22.5091 22.5098 22.5692 22.9020 23.1036 23.2651 23.4567 23.6530 23.7109 23.9774 24.0946 24.1254 24.4236 24.5632 24.7326 24.8336 24.9523 25.0454 25.3835 25.8066 25.8957 26.0627 26.2760 26.5220 26.6363 26.8882 27.1140 27.2005 27.4769 27.6443 28.0369 28.4683 28.4863 28.6850 28.8456 28.9759 29.0839 29.3203 29.4884 29.6436 29.8108 30.1114 30.1523 30.2721 30.5397 30.5815 30.6654 30.8344 31.2281 31.3394 31.6332 31.8025 32.0841 32.2327 32.4584 32.6721 32.8521 33.0258 33.1362 33.5163 33.6695 33.9893 34.2567 34.4471 34.5876 34.8204 34.9706 35.3345 35.6496 36.0632 36.2745 36.3098 36.5495 36.7888 37.1809 37.2747 37.3619 37.4582 37.6287 37.7943 37.9809 38.1354 38.2707 38.4914 38.6246 38.8582 39.0253 39.3571 39.4716 39.6793 39.9081 39.9634 40.4709 40.7227 41.0496 41.2658 41.4578 41.7971 41.9614 42.2362 42.3457 42.5202 42.8540 42.9352 43.0588 43.3086 43.5065 43.7651 43.9076 44.0948 44.1890 44.5953 44.8695 45.1150 45.2579 45.3272 45.4978 45.5349 45.8722 46.3942 46.5274 46.7094 46.7594 46.9762 47.6868 47.8951 48.0546 48.2947 48.5459 48.7959 49.0719 49.2940 49.6035 49.6838 49.7711 50.3635 50.5136 50.6519 50.8888 51.0361 51.2103 51.2700 51.6245 51.6792 51.9595 52.1394 52.3176 52.4824 52.6164 52.8868 52.9347 53.0152 53.2737 53.5098 53.8042 54.2068 54.3725 54.5374 54.7057 54.8213 55.2523 55.6168 55.7325 56.1548 56.3805 56.7294 56.8326 57.1277 57.3120 57.6149 57.8955 58.0223 58.2546 58.3913 58.4550 58.6332 58.6918 59.2156 59.3124 59.4577 59.5320 59.6271 59.8411 59.8649 60.4320 60.7667 61.0520 61.1653 61.3682 61.6718 61.8876 62.1934 62.6535 62.7863 63.1341 63.2925 63.3765 63.6727 63.8705 63.9917 64.5155 64.5909 64.8307 64.9602 65.2672 65.3335 65.6440 65.7866 65.9294 65.9793 66.0622 66.4730 66.5418 66.6056 66.9600 67.1697 67.3595 67.6361 67.9864 68.5246 68.6622 68.7323 69.0449 69.3510 69.5459 69.6764 69.8789 70.5660 71.1620 71.6046 71.7758 71.9646 72.4571 72.8041 72.8785 73.3426 73.9510 74.3234 74.5258 74.6998 74.7852 75.0163 75.2142 75.9421 76.1045 76.3934 76.7945 77.0723 77.3016 77.9939 78.2276 78.2766 78.4269 78.5703 78.8241 79.0580 79.5369 79.7529 79.8325 80.3674 80.4812 80.7023 80.9016 81.0201 81.3259 81.4233 81.5569 81.7947 81.9448 82.0951 82.3568 82.4985 82.7602 82.9026 83.1720 83.3170 83.3674 83.3979 83.9820 84.1373 84.3503 84.4767 84.5471 84.7853 84.9076 85.0089 85.0629 85.4393 85.7152 85.7760 86.0245 86.1192 86.2388 86.4404 86.7348 86.7754 87.0709 87.3191 87.4622 87.6035 87.8712 88.0559 88.4179 88.5199 88.7597 88.8170 89.0341 89.2477 89.3280 89.4542 89.6086 90.0223 90.1108 90.1697 90.3308 90.3816 90.6083 90.7733 90.9375 91.1253 91.2312 91.5005 91.8128 91.9281 92.2054 92.3936 92.7798 92.9378 93.4685 93.5312 93.6612 93.7365 93.8271 94.1158 94.5413 94.7727 94.8396 95.0419 95.3327 95.4538 95.6366 96.1139 96.2620 96.4151 96.8252 96.9147 97.1523 97.1956 97.3164 97.8058 97.9232 98.1624 98.5738 98.7731 98.8102 99.1232 99.3003 99.4014 99.6894 99.7465 99.9875 100.3261 100.7290 100.9437 101.1466 101.2694 101.4729 101.7654 101.8713 102.0837 102.4745 102.8905 103.0061 103.0676 103.3201 103.7624 103.8682 104.0366 104.3027 104.5453 104.9126 105.1242 105.3037 105.4443 105.7000 106.0635 106.2924 106.5861 106.7239 106.8593 107.0814 107.2562 107.5354 107.7697 107.8567 108.2402 108.3054 108.5858 108.6847 108.8726 109.0342 109.2090 109.2789 109.5058 109.9807 110.1942 110.5631 110.7068 111.0506 111.1062 111.4411 111.5328 112.0178 112.1438 112.2664 112.5844 112.7083 113.0811 113.2343 113.3536 113.5284 113.6369 114.0206 114.1405 114.7298 114.7612 114.9185 115.3506 115.6184 115.9720 116.1738 116.5197 116.6823 116.8806 117.0974 117.3304 117.5139 117.7557 118.0209 118.1257 118.3267 118.6582 118.8073 119.3844 119.8038 120.1016 120.2920 120.4746 120.7974 121.3260 121.4284 121.9967 122.0222 122.4511 122.4805 122.9133 123.3604 123.6127 124.1788 124.7738 125.4728 125.8618 126.4265 126.7263 127.0100 127.5251 128.1328 128.2064 128.8538 129.2918 129.7528 130.1122 130.4031 130.7990 131.0756 131.6042 132.0966 132.1206 132.5489 132.5982 132.9408 133.3217 133.4825 133.9032 134.1798 134.2979 134.7100 134.9161 135.0343 135.4138 135.6674 135.8488 136.2911 136.4431 136.7955 137.1882 137.6912 137.9817 138.3391 138.5893 138.8373 139.3402 139.9928 140.2411 141.0227 141.3258 141.5732 142.1500 142.4088 142.6695 142.9673 143.2126 143.5502 143.6838 143.9164 144.0437 144.6463 145.0543 145.5795 146.2161 146.6602 146.7990 147.2838 147.4654 148.0535 148.4624 148.7979 149.3304 149.3987 149.9635 150.1857 150.2717 150.8117 151.6584 152.1713 152.3234 152.6007 153.0789 153.6718 153.9871 154.1317 154.6221 154.9435 155.2401 156.0060 156.4667 156.8418 156.9877 157.7090 158.9825 159.3713 159.6856 159.7178 160.2009 160.6474 161.4994 161.9832 162.5504 165.0906 165.6075 166.9638 167.4913 170.9875 172.5278 173.2035 174.4083 175.3659 175.9686 182.9868 184.4155 186.5228 188.7395 188.8398 188.9166 189.0481 189.0729 189.1341 189.2381 189.4686 189.5920 189.9461 190.4013 191.0812 192.0253 193.2643 193.9224 194.4561 194.5794 195.6531 195.8016 196.9139 198.7979 200.3417 201.0441 201.5182 202.4247 202.7413 203.3041 204.1575 205.7421 206.8761 207.9404 209.1127 221.4527 222.5043 222.8417 223.3235 224.0345 224.2548 227.2641 227.9407 228.5126 228.7533 229.0640 229.7298 230.2593 230.5904 231.2133 232.5072 234.3206 235.0554 238.5561 240.6409 243.0237 243.9261 245.0723 245.8538 245.9937 246.7942 247.4374 247.7032 248.5462 249.3294 294.7047 295.2306 297.2820 299.1231 312.2614 313.1402 613.7310 622.8428 624.9320 629.1483 632.1604 633.7440 635.4194 637.9637 639.7861 640.6443 642.9290 649.6089 651.8635 712.8125 715.4859 878.5791 883.3441 901.9173 1210.7172 1557.3464 1558.6742 1561.5864 1563.2937 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 -0.080184 -0.085637 -0.201381 -0.201021 -0.199999 -0.200842 -0.310741 0.138605 -0.373468 -0.404975 0.070158 -0.129536 -0.030666 0.021236 -0.016287 -0.166214 0.457701 -0.115869 -0.161475 0.057418 0.095051 0.283720 0.074120 0.080041 0.137597 0.134156 0.123615 0.130886 0.145142 0.125985 0.147869 0.169454 0.123214 0.162326 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 17.0802 17.0856 9.2014 9.2010 9.2000 9.2008 8.3107 6.8614 7.3735 7.4050 5.9298 6.1295 6.0307 5.9788 6.0163 6.1662 5.5423 6.1159 6.1615 5.9426 5.9049 5.7163 5.9259 0.9200 0.8624 0.8658 0.8764 0.8691 0.8549 0.8740 0.8521 0.8305 0.8768 0.8377 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 -0.0802 -0.0856 -0.2014 -0.2010 -0.2000 -0.2008 -0.3107 0.1386 -0.3735 -0.4050 0.0702 -0.1295 -0.0307 0.0212 -0.0163 -0.1662 0.4577 -0.1159 -0.1615 0.0574 0.0951 0.2837 0.0741 0.0800 0.1376 0.1342 0.1236 0.1309 0.1451 0.1260 0.1479 0.1695 0.1232 0.1623 1.2495 1.2175 1.0959 1.0961 1.0840 1.0843 2.0690 3.3132 2.8583 3.0200 3.7989 3.9094 3.8658 3.4589 3.9717 3.9043 4.3335 4.0541 4.0704 4.0678 3.8613 4.1251 4.0333 1.0546 1.0031 1.0089 1.0228 1.0095 1.0013 1.0197 1.0038 0.9949 0.9845 0.9952 1.2495 1.2175 1.0959 1.0961 1.0840 1.0843 2.0690 3.3132 2.8583 3.0200 3.7989 3.9094 3.8658 3.4589 3.9717 3.9043 4.3335 4.0541 4.0704 4.0678 3.8613 4.1251 4.0333 1.0546 1.0031 1.0089 1.0228 1.0095 1.0013 1.0197 1.0038 0.9949 0.9845 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 1.0893 1.0067 1.0684 1.0574 1.0751 1.0626 0.8357 1.1915 1.0316 0.8621 1.3550 0.1032 1.6209 1.5712 1.3825 0.8906 0.9678 0.8899 1.0263 0.9992 1.0048 0.9693 1.0141 1.2939 1.2598 1.4331 1.4838 0.9915 0.9497 1.3894 0.9657 1.3789 0.9771 0.9623 0.9825 0.9633 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 -0.019739398 -2061.451715035873 -12.97704 13.14228 0.16524 -17.55397 16.90239 -0.65158 5.32268 -5.46801 -0.14533 0.68774 1.74809