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:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/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:-2.5463,-.884,-2.1787;-3.2052,3.7095,.4478;4.3496,-.4139,-.9388;3.1936,1.3991,-.7453;3.2421,1.1104,2.0228;5.2004,1.2451,1.062;2.3534,-.5068,.0514;-1.2585,-2.6414,.7046;-1.7092,-3.6517,-.0437;-3.3506,-2.8449,1.2526;.1502,-1.1829,-.672;.0779,-2.1396,.5264;1.586,-.9046,-1.0901;-.6833,.0519,-.4218;-1.9119,.2613,-1.0487;-.279,1.017,.5016;3.4609,.2238,-.1407;-2.691,1.38,-.7903;-1.0365,2.141,.7766;-2.2552,-2.1624,1.4637;-2.2435,2.3174,.1212;4.117,.4666,1.2209;-2.9649,-3.7405,.32;-.2739,-1.7239,-1.5209;.7357,-2.9962,.3756;.3842,-1.6435,1.4472;2.0221,-1.8178,-1.5039;1.5998,-.137,-1.866;.6532,.8949,1.0333;-3.6385,1.5096,-1.2931;-.6893,2.8712,1.4936;-2.1328,-1.3331,2.144;4.4102,-.4744,1.6933;-3.6264,-4.4838,-.0961; 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 2354.7258351875 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 6.156e-06 Time for diagonalization 0.628 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.897 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:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/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:-2.5463,-.884,-2.1787;-3.2052,3.7095,.4478;4.3496,-.4139,-.9388;3.1936,1.3991,-.7453;3.2421,1.1104,2.0228;5.2004,1.2451,1.062;2.3534,-.5068,.0514;-1.2585,-2.6414,.7046;-1.7092,-3.6517,-.0437;-3.3506,-2.8449,1.2526;.1502,-1.1829,-.672;.0779,-2.1396,.5264;1.586,-.9046,-1.0901;-.6833,.0519,-.4218;-1.9119,.2613,-1.0487;-.279,1.017,.5016;3.4609,.2238,-.1407;-2.691,1.38,-.7903;-1.0365,2.141,.7766;-2.2552,-2.1624,1.4637;-2.2435,2.3174,.1212;4.117,.4666,1.2209;-2.9649,-3.7405,.32;-.2739,-1.7239,-1.5209;.7357,-2.9962,.3756;.3842,-1.6435,1.4472;2.0221,-1.8178,-1.5039;1.5998,-.137,-1.866;.6532,.8949,1.0333;-3.6385,1.5096,-1.2931;-.6893,2.8712,1.4936;-2.1328,-1.3331,2.144;4.4102,-.4744,1.6933;-3.6264,-4.4838,-.0961; 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 8 361.0582127999998 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:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/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:-2.5463,-.884,-2.1787;-3.2052,3.7095,.4478;4.3496,-.4139,-.9388;3.1936,1.3991,-.7453;3.2421,1.1104,2.0228;5.2004,1.2451,1.062;2.3534,-.5068,.0514;-1.2585,-2.6414,.7046;-1.7092,-3.6517,-.0437;-3.3506,-2.8449,1.2526;.1502,-1.1829,-.672;.0779,-2.1396,.5264;1.586,-.9046,-1.0901;-.6833,.0519,-.4218;-1.9119,.2613,-1.0487;-.279,1.017,.5016;3.4609,.2238,-.1407;-2.691,1.38,-.7903;-1.0365,2.141,.7766;-2.2552,-2.1624,1.4637;-2.2435,2.3174,.1212;4.117,.4666,1.2209;-2.9649,-3.7405,.32;-.2739,-1.7239,-1.5209;.7357,-2.9962,.3756;.3842,-1.6435,1.4472;2.0221,-1.8178,-1.5039;1.5998,-.137,-1.866;.6532,.8949,1.0333;-3.6385,1.5096,-1.2931;-.6893,2.8712,1.4936;-2.1328,-1.3331,2.144;4.4102,-.4744,1.6933;-3.6264,-4.4838,-.0961; -2061.41471792 2354.72583519 -4416.14055311 -7521.01794537 3104.87739227 -4117.27198764 2055.85726972 2.00270323 94.000090523944 94.000090523944 188.000181047888 -143.917965266748 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 -2765.6301 -2765.5734 -675.6306 -675.6069 -675.5864 -675.5312 -525.3853 -395.0458 -393.1648 -392.2278 -286.3977 -285.0617 -282.2061 -282.0797 -281.9805 -281.5859 -281.5519 -280.9557 -280.8841 -280.8812 -280.5929 -280.5382 -280.4829 -260.9314 -260.8728 -199.7692 -199.7107 -199.5349 -199.5254 -199.4759 -199.4675 -38.9445 -38.2301 -36.8507 -36.6983 -33.5369 -33.1327 -28.5829 -28.2239 -27.4798 -26.7605 -26.1631 -25.8194 -24.7703 -23.9762 -23.4515 -23.0264 -21.6683 -20.9576 -20.4474 -20.2790 -19.7478 -19.6625 -19.5245 -19.4499 -18.9334 -18.4858 -18.4300 -17.8848 -17.5118 -16.8586 -16.6925 -16.3905 -16.1705 -15.9690 -15.8713 -15.4741 -15.3381 -15.2427 -15.0729 -14.9540 -14.7771 -14.7000 -14.5753 -14.5118 -14.3924 -14.2646 -14.1690 -13.7029 -13.3697 -13.0647 -12.9726 -12.7907 -12.6126 -11.9197 -11.7719 -11.7475 -11.5410 -11.3709 -10.6211 -10.3695 -9.9428 -9.7477 -9.3227 0.7809 0.8946 2.0551 2.3481 2.9315 3.0770 3.3574 3.5178 3.6255 3.7622 3.9522 4.2467 4.3490 4.4762 4.5340 4.6713 4.9031 5.0066 5.0847 5.3494 5.5724 5.5906 5.7909 5.9523 6.2641 6.5350 6.6921 6.8197 6.9075 7.1180 7.3716 7.3725 7.6863 7.7918 7.8614 7.9067 8.1993 8.3272 8.4120 8.5172 8.6786 8.7166 9.0588 9.0690 9.1900 9.4244 9.5174 9.5567 9.7012 9.7652 9.8866 10.1413 10.2422 10.3586 10.5650 10.6953 10.7742 10.8430 10.8753 11.1115 11.1754 11.3626 11.5487 11.7100 11.9471 12.0690 12.0773 12.2279 12.3182 12.4194 12.6084 12.7163 12.8256 12.9304 13.0002 13.1626 13.2456 13.4647 13.5786 13.6902 13.7489 14.0681 14.0989 14.1626 14.3119 14.3504 14.5592 14.6055 14.7319 14.9832 15.1820 15.2078 15.3054 15.4059 15.6784 15.7985 15.9928 16.2137 16.2618 16.4946 16.6041 16.7981 16.9134 17.0746 17.1870 17.3700 17.5696 17.7782 17.8337 18.0201 18.1821 18.2166 18.6186 18.7174 18.9239 19.0251 19.1888 19.3837 19.6381 19.8628 19.9028 20.3141 20.4987 20.7838 20.8555 21.0124 21.0532 21.2438 21.5358 21.6299 21.8290 21.9470 22.0712 22.3157 22.4708 22.7125 22.7478 22.9539 23.0897 23.2585 23.3652 23.6270 23.6670 23.8942 24.0263 24.1738 24.3233 24.4877 24.5150 24.8542 24.9976 25.0983 25.1545 25.5895 25.7694 25.8929 26.0371 26.3230 26.6089 26.7631 27.0136 27.2031 27.3368 27.7745 27.9578 28.0750 28.1665 28.4537 28.6283 28.6925 28.9035 29.0576 29.2685 29.2893 29.4701 29.7361 29.7931 30.0018 30.1932 30.3262 30.6064 30.8356 30.9566 31.0166 31.3257 31.4019 31.8183 31.8936 32.1209 32.3445 32.8931 32.9895 33.1393 33.1971 33.5580 34.0020 34.2817 34.3918 34.5752 34.7767 34.8558 35.2410 35.3905 35.6505 35.7692 36.0354 36.2553 36.6269 36.8336 36.8997 37.1289 37.2581 37.4238 37.5813 37.8457 38.0254 38.0344 38.4816 38.5603 38.8024 38.9349 39.1883 39.5288 39.6322 39.8758 40.0570 40.3691 40.3964 40.6235 40.6963 41.1613 41.5382 41.8594 42.0572 42.1268 42.1874 42.4741 42.6242 42.6758 43.0453 43.1826 43.5244 43.7484 43.8632 43.9843 44.1136 44.4681 44.7126 45.0286 45.2249 45.4481 45.7628 46.0162 46.3137 46.4595 46.5104 46.8541 46.9722 47.3167 47.5322 47.7489 48.0001 48.1943 48.3845 48.7147 49.1053 49.7069 49.8319 49.9670 50.0607 50.3568 50.5544 50.7903 51.1028 51.1583 51.1849 51.6381 51.7404 52.0375 52.2829 52.3928 52.4625 52.7036 52.8888 53.0200 53.1784 53.4959 53.5478 53.8737 53.9218 54.1998 54.4687 54.7803 54.9770 55.1351 55.3701 55.7927 56.1016 56.1454 56.3271 56.4609 56.8995 57.1470 57.6981 57.7515 57.9152 58.0530 58.1342 58.3922 58.5539 58.7482 59.0331 59.2961 59.3473 59.5841 59.8952 60.0902 60.2909 60.6045 60.8145 61.0523 61.1884 61.4540 61.6224 62.0402 62.4600 62.7026 62.7972 62.8546 63.2034 63.4608 63.7384 63.8162 64.2231 64.3642 64.6546 64.8093 65.0687 65.2884 65.4216 65.5025 65.7090 65.7642 65.9230 66.2290 66.4811 66.6390 66.9906 67.4314 67.4610 67.6696 67.8376 68.0656 68.3855 68.5604 68.7741 69.2938 69.3919 69.6369 69.8595 70.1259 70.6623 71.1440 71.2134 71.4327 71.8412 72.1378 72.5005 73.3490 73.5328 73.8939 74.0614 74.4529 74.5777 74.7213 75.4232 75.6053 75.7454 75.9070 75.9703 76.4599 77.2830 77.6182 77.7032 78.2116 78.3261 78.3759 78.7820 78.9915 79.2069 79.5438 79.7738 80.0323 80.2449 80.4719 80.5679 80.7060 80.8407 80.9440 81.0977 81.3961 81.5321 81.6925 82.0108 82.1306 82.2825 82.5403 82.6337 82.8532 83.1186 83.2446 83.4595 83.4791 83.6337 83.9693 84.0205 84.2565 84.4068 84.5972 84.7545 85.0161 85.0297 85.3728 85.5509 85.8082 85.8501 86.1803 86.2275 86.5489 86.7050 86.9790 87.2462 87.4626 87.5597 87.6417 87.9697 88.0776 88.2336 88.3761 88.6268 88.7575 88.9625 89.0828 89.2684 89.4792 89.5941 89.6355 89.7602 90.1243 90.2944 90.5109 90.7626 90.8144 91.0691 91.1858 91.2727 91.3121 91.7484 91.9137 92.4681 92.7183 92.8195 93.2142 93.2564 93.3392 93.6677 93.7546 94.0747 94.2495 94.3395 94.6199 94.9989 95.2393 95.4286 95.5934 95.7454 95.8635 96.1880 96.3693 96.5596 96.7653 96.8560 96.9267 97.5541 97.8401 98.0019 98.3114 98.5928 98.7236 99.0265 99.2386 99.4159 99.4874 99.7993 100.0096 100.1023 100.3175 100.7953 100.8148 100.9970 101.4264 101.4933 101.5719 101.7615 102.1690 102.3424 102.7165 103.1916 103.2753 103.6152 103.6593 103.9168 104.1236 104.3269 104.4996 104.7080 105.1931 105.3483 105.4976 105.8343 105.8972 106.0390 106.0875 106.7723 106.9787 107.0084 107.2224 107.5183 107.8117 107.9127 108.0534 108.3359 108.4790 108.6980 108.8940 109.0009 109.6142 109.7213 109.9453 110.2387 110.3450 110.6234 110.9345 111.1226 111.5300 111.6804 111.7297 111.9702 112.1613 112.3031 112.3907 112.8292 112.9901 113.0196 113.3090 113.5201 113.8092 114.0037 114.5150 114.7116 114.9829 115.2059 115.5573 115.6665 115.8690 116.1330 116.2978 116.6917 116.9229 117.1304 117.2696 117.7070 117.8700 118.2401 118.4947 118.5746 119.0583 119.2513 119.5861 119.6852 119.9884 120.0677 120.3946 120.8044 120.9622 121.2222 121.9275 122.3149 122.6867 122.9915 123.4813 123.6993 124.1000 124.4574 125.2880 125.8009 126.1698 126.7260 127.2068 127.3077 128.1440 128.5396 128.6754 129.3252 129.6082 130.0372 130.5172 130.8220 131.2387 131.4616 131.6080 131.9274 132.3697 132.5785 132.8610 133.1985 133.2724 133.6114 133.7239 133.9315 134.4609 134.5912 135.1282 135.2833 135.4741 135.5689 135.9137 136.2627 136.4524 136.9139 136.9230 137.2230 137.6740 138.4110 138.5522 139.0883 139.6728 140.1367 140.9955 141.1099 141.6012 141.6664 142.1572 142.6859 142.7889 143.3456 143.5285 143.6687 143.9205 144.2166 144.9277 145.3982 145.9167 146.2409 146.6398 147.0747 147.4056 147.5152 148.0069 148.5415 148.9635 149.2617 149.5165 150.1007 150.4914 150.9834 151.4315 151.5361 151.7524 152.2348 152.5925 152.6333 152.8107 153.6060 154.2169 154.8150 154.9720 155.3344 156.1014 156.2820 156.8040 157.1745 158.3979 158.6677 159.2586 159.6343 159.8686 160.2519 161.2383 161.4928 162.0896 165.0912 166.2898 166.9476 167.4051 170.8312 171.7890 172.5030 174.0332 174.7858 175.5645 183.2321 185.1216 186.3410 188.3751 188.4851 188.5657 188.6415 188.7097 188.8184 188.9207 189.0252 189.2871 189.6870 190.2335 191.2045 191.8058 192.8786 193.3856 193.7238 194.3847 195.3526 195.5715 196.4781 198.9660 200.2593 200.9960 201.6840 202.4275 202.7163 203.3499 204.0235 205.3788 206.6234 207.8452 209.0161 221.3541 222.4643 222.7337 223.2008 223.9526 224.2725 227.2051 228.0235 228.2970 228.5390 229.1099 229.4915 230.2714 230.4435 230.8829 232.2298 234.0507 234.7932 238.5219 240.6950 242.8701 243.5217 244.9530 245.5687 245.7416 246.5570 247.0832 247.6999 248.2378 249.1908 294.6198 295.8973 297.2086 299.5681 312.2560 313.2322 612.3266 622.6630 624.8471 629.0496 631.1752 633.1440 635.3156 637.1358 638.0646 640.2292 644.7213 648.9393 651.2784 713.5034 716.3524 878.1798 883.1007 901.6434 1211.1288 1557.0478 1558.7217 1561.4744 1564.9351 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 -0.057512 -0.061624 -0.185077 -0.179272 -0.182602 -0.170901 -0.309631 0.116516 -0.310408 -0.321122 0.102127 -0.134447 -0.072701 -0.099171 0.045027 -0.152434 0.446419 -0.114865 -0.164702 0.029581 0.095303 0.282723 0.063220 0.100569 0.117662 0.121175 0.125754 0.129688 0.140812 0.117113 0.127121 0.143385 0.081882 0.130391 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 17.0575 17.0616 9.1851 9.1793 9.1826 9.1709 8.3096 6.8835 7.3104 7.3211 5.8979 6.1344 6.0727 6.0992 5.9550 6.1524 5.5536 6.1149 6.1647 5.9704 5.9047 5.7173 5.9368 0.8994 0.8823 0.8788 0.8742 0.8703 0.8592 0.8829 0.8729 0.8566 0.9181 0.8696 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 -0.0575 -0.0616 -0.1851 -0.1793 -0.1826 -0.1709 -0.3096 0.1165 -0.3104 -0.3211 0.1021 -0.1344 -0.0727 -0.0992 0.0450 -0.1524 0.4464 -0.1149 -0.1647 0.0296 0.0953 0.2827 0.0632 0.1006 0.1177 0.1212 0.1258 0.1297 0.1408 0.1171 0.1271 0.1434 0.0819 0.1304 1.2704 1.2431 1.1190 1.1262 1.1015 1.1260 2.0581 3.3156 2.8550 3.0548 3.7012 3.9309 3.9153 3.5548 3.9583 3.9512 4.3326 4.0440 4.0934 4.0860 3.9318 4.1636 4.0540 1.0574 1.0177 1.0023 0.9950 0.9996 1.0203 1.0229 1.0129 1.0012 0.9913 1.0020 1.2704 1.2431 1.1190 1.1262 1.1015 1.1260 2.0581 3.3156 2.8550 3.0548 3.7012 3.9309 3.9153 3.5548 3.9583 3.9512 4.3326 4.0440 4.0934 4.0860 3.9318 4.1636 4.0540 1.0574 1.0177 1.0023 0.9950 0.9996 1.0203 1.0229 1.0129 1.0012 0.9913 1.0020 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1022 1.0238 1.0814 1.0842 1.0751 1.1043 0.8709 1.1515 1.0414 0.8825 1.3105 0.1103 1.6178 1.6146 1.3694 0.8983 0.9405 0.8598 1.0211 0.9888 1.0079 0.9824 0.9940 1.2647 1.3237 1.4189 1.5064 0.9595 0.9501 1.4010 0.9587 1.3930 0.9714 0.9680 0.9842 0.9769 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 -0.019815060 -2061.434532978938 -7.53035 8.55540 1.02505 -15.60477 15.36748 -0.23730 2.78315 -2.67126 0.11189 1.05809 2.68945