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 34 35 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;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 1272 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 906 ENuc 2035.5279087607 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 6.614e-06 Time for diagonalization 0.287 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.462 sec 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;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 8 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1455.20638133 2035.52790876 -3490.73429009 -6035.64859309 2544.91430300 -2905.75229529 1450.54591396 2.00321291 84.999888772322 84.999888772322 169.999777544644 -115.878630819133 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4755 -674.9405 -524.4156 -395.0072 -393.1522 -392.1933 -282.3475 -282.0748 -281.7523 -281.6981 -281.4997 -281.4954 -280.8569 -280.5492 -280.4169 -280.3563 -280.3291 -280.2519 -280.2251 -280.2138 -280.1788 -280.1579 -280.0988 -260.7741 -199.6086 -199.3804 -199.3696 -36.8821 -33.6442 -33.0343 -28.1474 -27.9796 -27.3422 -26.3927 -26.2922 -24.8207 -24.5752 -24.2363 -23.4800 -23.4673 -21.8782 -21.1109 -20.4581 -20.2560 -19.8521 -19.7362 -19.4330 -18.9138 -18.1722 -17.8922 -17.8148 -17.1018 -16.7497 -16.5503 -16.1000 -15.9760 -15.6752 -15.5420 -15.4162 -15.2008 -14.9029 -14.7838 -14.6282 -14.5800 -14.2582 -14.0308 -14.0193 -13.7429 -13.3785 -13.1081 -12.6295 -12.6015 -12.4098 -12.0724 -11.7723 -11.6686 -11.4121 -11.0320 -10.4409 -10.3258 -9.9446 -9.8879 -9.5946 -9.3157 -9.2149 0.9884 1.1690 1.3941 1.4285 2.1519 2.9016 3.1579 3.3601 3.6694 3.8281 3.9901 4.1507 4.2757 4.3967 4.5709 4.6794 4.6900 4.7052 4.8883 5.0931 5.1408 5.3759 5.5437 5.5860 5.8863 5.9554 6.1607 6.3384 6.4476 6.5534 6.7175 6.9770 7.1446 7.2892 7.5028 7.5725 7.6675 7.8531 7.9706 8.1427 8.2562 8.4707 8.7066 8.7705 8.8117 8.8784 9.0765 9.0988 9.3316 9.5037 9.5977 9.6085 9.8255 9.9545 10.1652 10.2684 10.3922 10.5635 10.6980 10.7953 10.8647 11.0110 11.0219 11.2118 11.2843 11.3986 11.5144 11.6661 11.8205 11.9380 12.0807 12.1590 12.3699 12.4596 12.5688 12.6859 12.7759 12.9676 13.0153 13.0961 13.2110 13.2909 13.3750 13.4293 13.6388 13.7480 13.8421 14.0007 14.0232 14.1761 14.4109 14.5305 14.5707 14.6289 14.6947 14.9218 15.0764 15.1062 15.2429 15.4337 15.5351 15.7019 15.8092 15.9008 15.9631 16.0288 16.1149 16.2384 16.4093 16.6080 16.7299 16.8220 16.8913 17.1505 17.3329 17.6067 17.7667 18.0358 18.1554 18.2662 18.5567 18.7834 18.8656 19.3336 19.4025 19.5298 19.7136 19.7538 19.9627 20.1313 20.3914 20.4243 20.6273 20.6868 20.8610 20.9735 21.0508 21.2003 21.4131 21.5095 21.6019 21.6515 21.8850 22.0393 22.0647 22.2477 22.4551 22.5693 22.6424 22.9817 23.2401 23.2994 23.5667 23.7547 23.7967 24.0686 24.1141 24.3497 24.5778 24.6383 25.0087 25.0856 25.2166 25.4826 25.5989 25.8372 26.0095 26.0940 26.3439 26.6139 26.7550 26.9327 27.1740 27.3225 27.4525 27.5268 27.9639 28.0543 28.2620 28.3946 28.6244 28.6774 28.8176 29.0095 29.2106 29.3925 29.4643 29.5796 29.8650 29.9547 30.0769 30.1907 30.4753 30.9284 30.9421 31.1207 31.5866 31.6531 31.8970 32.0047 32.1817 32.2129 32.5361 32.6055 32.6524 33.0370 33.1683 33.3529 33.4468 33.7251 33.9626 34.1450 34.4681 34.6281 34.9648 35.0943 35.2892 35.4628 35.7489 35.8957 36.1684 36.4965 36.5923 36.7048 36.8480 37.1151 37.1477 37.2369 37.4582 37.5634 37.7042 37.7832 38.0179 38.0428 38.3316 38.6548 38.7518 38.9146 39.0202 39.0544 39.3381 39.4690 39.5875 39.6002 39.9900 40.4414 40.4608 40.6894 40.7441 40.9495 41.1300 41.4059 41.6141 41.7478 42.1336 42.1914 42.2863 42.4498 42.5612 42.7789 42.9660 43.1301 43.3013 43.4550 43.7218 43.8072 44.0386 44.2191 44.3230 44.5532 44.5794 44.8992 45.0804 45.5620 45.6163 45.9358 46.1577 46.2379 46.3773 46.5472 46.6411 46.9221 46.9605 47.3452 47.6481 47.7625 47.8438 48.1717 48.2447 48.3465 48.5204 48.7700 49.1721 49.2112 49.6155 49.7045 49.8748 50.0985 50.3146 50.5409 50.7746 51.1026 51.2699 51.4699 51.6871 51.9941 52.1280 52.2704 52.7051 52.7499 53.1148 53.3467 53.3519 53.8465 54.0203 54.0323 54.1660 54.6795 54.8864 55.1836 55.3090 55.6129 55.8497 55.9193 56.2818 56.4745 56.6584 56.9389 57.0676 57.2552 57.4414 57.6619 57.8289 57.9628 58.5430 58.8354 59.0736 59.2126 59.4342 59.5949 60.0156 60.1453 60.3910 60.5988 60.9984 61.1240 61.4927 61.9056 62.8639 62.9120 63.0694 63.6189 63.7629 63.8215 64.1066 64.3629 64.8081 64.9031 64.9588 65.1636 65.2452 65.3170 65.6122 65.7327 65.8219 65.9919 66.3231 66.3939 66.7817 66.9988 67.4116 67.4649 67.6964 67.8647 68.3191 68.4349 68.4930 69.1581 69.3856 69.8079 70.8501 70.9266 71.3802 72.1065 72.2846 72.7473 73.1426 73.3924 73.6986 74.2394 74.4593 75.0429 75.2762 75.3357 75.5804 75.8087 76.0758 76.2532 76.4320 76.5742 76.7694 77.1568 77.2446 77.4771 77.5940 77.8198 77.9772 78.0287 78.2736 78.5284 78.7523 78.9114 79.0390 79.1792 79.3440 79.5281 79.8694 79.9827 80.1943 80.4371 80.5622 80.7548 80.7954 81.0270 81.1702 81.2902 81.4703 81.5925 81.6764 82.0378 82.2455 82.3098 82.4395 82.5037 82.9340 83.1337 83.2363 83.3505 83.6375 83.7848 83.9146 84.1287 84.4835 84.6584 84.7389 84.8308 85.0477 85.2598 85.3573 85.4596 85.4935 85.5809 85.8629 86.0015 86.1145 86.2268 86.4537 86.4938 86.8572 87.0928 87.3227 87.4471 87.6452 87.8149 87.9369 87.9595 88.2063 88.3382 88.5146 88.6780 88.8222 88.9670 89.0189 89.1436 89.2252 89.6625 89.7027 90.0025 90.2604 90.3626 90.4984 90.6481 90.8043 90.8599 90.9966 91.3943 91.4144 91.7971 91.8483 92.0673 92.2296 92.3433 92.4408 92.6878 92.7605 93.0373 93.0961 93.3722 93.4353 93.6259 93.6426 93.8263 94.0304 94.2059 94.3868 94.5691 94.6408 94.8914 95.2250 95.3508 95.7233 95.8228 95.9457 95.9740 96.4987 96.6555 96.7625 96.9159 96.9948 97.4951 97.6990 97.7954 98.1173 98.2807 98.4251 98.5186 98.7919 99.1206 99.3478 99.5089 99.5782 99.9852 100.1962 100.2633 100.4600 100.6617 100.8558 100.9725 101.1182 101.4717 101.6914 101.7940 102.1566 102.5079 102.9155 103.0799 103.1653 103.2537 103.4041 103.4371 103.6801 104.1153 104.2423 104.4328 104.6505 105.0130 105.1783 105.2569 105.5114 105.5647 105.7264 105.8634 105.9243 106.0958 106.3285 106.3398 106.4264 106.8020 106.9176 107.0249 107.1434 107.3881 107.5473 107.8528 107.9468 107.9794 108.5326 108.5750 108.7473 108.9491 109.2459 109.4774 109.5475 109.8099 110.2829 110.4152 110.7704 110.9303 111.2547 111.5565 111.6971 111.9824 112.1427 112.6307 112.7356 113.0342 113.1586 113.3787 113.5080 113.6335 113.8776 114.1612 114.3375 114.5631 114.8834 115.0737 115.2224 115.3564 115.7022 115.9408 116.1288 116.4886 116.7397 116.8518 117.0917 117.3819 117.4440 117.8894 117.9781 118.1082 118.3885 118.5118 118.7859 118.9215 118.9576 119.3076 119.4618 119.4950 119.8407 119.8693 120.1409 120.3562 120.7952 120.8354 121.1167 121.5809 121.9297 122.2147 122.5721 122.8176 123.1373 123.2182 123.6883 124.5006 124.5075 124.6650 125.0579 125.0991 126.3463 126.6826 127.1812 127.3534 127.9242 128.0260 128.2844 128.3661 128.6092 129.1112 129.2975 129.5616 129.7158 129.8612 130.0739 130.4491 130.8762 131.2746 131.5453 131.5994 131.7039 131.8009 132.0023 132.2931 132.5048 132.7440 133.2500 133.3905 133.4963 133.5868 134.2119 134.4776 134.7597 134.9960 135.1063 135.8721 136.2521 136.6454 136.9035 137.1098 137.4153 137.7036 137.9757 138.2530 138.5399 138.8782 139.0607 139.3362 139.5886 139.6500 140.2502 140.7438 141.4152 141.4356 141.8385 142.1229 142.8287 143.2370 143.5258 143.8316 143.9365 144.0809 144.2751 145.0533 145.4312 145.4548 146.1637 146.3225 146.7981 147.0495 147.0931 147.5972 147.9807 148.2987 148.8311 149.1364 149.3475 149.7388 150.2345 150.5370 150.9299 151.0467 151.2569 151.6247 152.4743 152.6801 153.0204 153.3386 153.5132 154.3786 154.4659 154.8523 155.3424 155.5996 156.1813 156.5398 156.8388 157.3197 157.4621 158.1084 158.8179 159.3860 159.6856 159.9536 160.5903 161.6902 161.8150 162.5052 163.2744 164.3011 165.7315 166.4815 167.6163 168.0948 169.7715 170.6417 171.1144 171.6792 172.1603 173.5312 175.8613 179.1378 181.5710 183.2884 187.1899 189.4074 189.8625 191.5742 192.7839 193.2793 195.4937 196.0334 196.8009 200.1602 202.5676 206.2053 212.4527 222.8420 224.2886 224.5463 227.8703 229.7280 230.2362 235.5032 241.0613 247.7833 248.3076 295.9620 299.1328 313.4751 613.9403 620.8614 626.3847 629.3940 631.7398 632.6769 634.4897 635.0132 635.3493 636.1227 637.2063 637.9813 640.3272 643.3153 648.8989 655.6790 657.9645 716.5408 878.4560 882.7297 902.0614 1210.4473 1562.7729 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 34 35 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071010 -0.200390 -0.394318 0.078218 -0.318858 -0.329738 0.243060 0.130209 -0.078450 0.087611 0.093778 -0.234295 -0.175455 -0.058908 -0.138212 -0.178886 -0.170273 0.069414 -0.147411 -0.129457 0.275222 -0.111130 0.065309 0.145968 0.123337 0.121516 0.130807 0.131724 0.131991 0.128637 0.127272 0.139841 0.121038 0.129525 0.129524 0.132790 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 17.0710 9.2004 8.3943 6.9218 7.3189 7.3297 5.7569 5.8698 6.0785 5.9124 5.9062 6.2343 6.1755 6.0589 6.1382 6.1789 6.1703 5.9306 6.1474 6.1295 5.7248 6.1111 5.9347 0.8540 0.8767 0.8785 0.8692 0.8683 0.8680 0.8714 0.8727 0.8602 0.8790 0.8705 0.8705 0.8672 17.0000 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 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 1.0000 1.0000 -0.0710 -0.2004 -0.3943 0.0782 -0.3189 -0.3297 0.2431 0.1302 -0.0785 0.0876 0.0938 -0.2343 -0.1755 -0.0589 -0.1382 -0.1789 -0.1703 0.0694 -0.1474 -0.1295 0.2752 -0.1111 0.0653 0.1460 0.1233 0.1215 0.1308 0.1317 0.1320 0.1286 0.1273 0.1398 0.1210 0.1295 0.1295 0.1328 1.2642 1.0894 2.0130 3.3449 2.8298 3.0666 3.7273 3.7606 3.8245 3.4774 3.5303 3.9717 3.9516 4.0350 3.9308 3.9608 3.9154 4.0682 4.0359 3.9757 3.9968 3.9612 4.0413 0.9970 1.0184 1.0023 1.0218 1.0199 1.0183 1.0058 1.0061 1.0082 1.0139 1.0006 0.9982 1.0013 1.2642 1.0894 2.0130 3.3449 2.8298 3.0666 3.7273 3.7606 3.8245 3.4774 3.5303 3.9717 3.9516 4.0350 3.9308 3.9608 3.9154 4.0682 4.0359 3.9757 3.9968 3.9612 4.0413 0.9970 1.0184 1.0023 1.0218 1.0199 1.0183 1.0058 1.0061 1.0082 1.0139 1.0006 0.9982 1.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1037 1.0297 0.9743 0.9131 1.0343 0.8949 1.3016 0.1027 1.6107 1.6188 1.3699 1.0153 0.9145 0.7921 0.8410 0.9860 0.9956 0.9959 1.3184 1.3519 1.3161 1.3355 1.4580 0.9702 1.4154 0.9696 1.4557 1.4565 0.9692 1.4168 0.9805 1.4262 0.9824 0.9645 1.4382 0.9665 1.4302 0.9762 0.9739 0.9758 0 13 1 20 2 6 2 7 3 4 3 8 3 17 4 17 4 22 5 17 5 22 6 7 6 8 6 9 7 10 7 23 8 24 8 25 9 11 9 12 10 13 10 14 11 15 11 26 12 16 12 27 13 18 14 19 14 28 15 20 15 29 16 20 16 30 17 31 18 21 18 32 19 21 19 33 21 34 22 35 -0.020057685 -1455.226439014508 0.88879 -2.06520 -1.17642 -1.27828 1.35202 0.07374 -7.02791 6.89235 -0.13557 1.18650 3.01584