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 36 37 Cl F F F O N N N 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 H H 1 2 2 2 3 4 4 4 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 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2162.2431067874 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 5.522e-06 Time for diagonalization 0.543 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.298 sec Total time needed 0.845 sec 17 9 9 9 8 7 7 7 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 1 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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" 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;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! ( 0.5s) GEPOL surface points 1604 GEPOL Volume 2426.2238 GEPOL Surface-area 1212.1082 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1579.96829177 2162.24310679 -3742.21139856 -6466.17791794 2723.96651938 -0.02659622 -3154.89102810 1574.92273632 2.00320368 89.000020234433 89.000020234433 178.000040468865 -123.748442346448 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4248 -675.5585 -675.4762 -675.4602 -523.9249 -394.5597 -392.9564 -392.3383 -286.7555 -282.8252 -281.6304 -281.4777 -281.4718 -281.4237 -280.7576 -280.7371 -280.5023 -280.4888 -280.3423 -280.1668 -280.1588 -279.3462 -279.0705 -260.7243 -199.5598 -199.3279 -199.3217 -39.3653 -36.8499 -36.7636 -32.1202 -31.6324 -29.8155 -28.0744 -27.5270 -26.3186 -24.8692 -24.7064 -24.0600 -23.6661 -23.0205 -22.5910 -21.4000 -21.0304 -20.6540 -20.0612 -19.5163 -19.3402 -19.1813 -18.9399 -18.6802 -18.3711 -17.5847 -17.1060 -16.5934 -16.4226 -16.0772 -15.9704 -15.8052 -15.7717 -15.4134 -15.3064 -15.2085 -14.9599 -14.7978 -14.6516 -14.5768 -14.2776 -14.2261 -14.0874 -14.0696 -13.7733 -13.6183 -13.2371 -13.1805 -12.7417 -12.5297 -12.3653 -12.0923 -11.6464 -11.3610 -11.3197 -11.0659 -10.5832 -10.1444 -10.0557 -10.0461 -9.1025 -8.7849 0.5215 0.9986 1.2682 2.9484 3.1037 3.2532 3.5735 3.9188 4.0674 4.1312 4.4513 4.6747 4.7525 4.8890 4.9727 5.1317 5.1917 5.3184 5.5096 5.6525 5.7971 5.9419 6.0406 6.0832 6.2554 6.4147 6.5702 6.6352 6.7873 6.9484 7.1029 7.2007 7.4325 7.5323 7.6739 7.7888 7.9368 7.9984 8.1319 8.2188 8.5185 8.5566 8.6266 8.6870 8.8793 9.0008 9.0679 9.1652 9.3492 9.4998 9.6185 9.6840 9.7731 9.8971 10.1414 10.1683 10.4186 10.4754 10.7681 10.8141 10.9943 11.1072 11.2620 11.3723 11.7086 11.9309 11.9959 12.0978 12.1520 12.2135 12.4315 12.5865 12.7874 12.8776 12.9294 12.9696 13.2030 13.3389 13.4370 13.5247 13.5612 13.6512 13.7476 14.0633 14.1318 14.1857 14.3470 14.4629 14.4795 14.5296 14.6100 14.7468 14.7907 14.9689 15.0310 15.1478 15.3115 15.3617 15.4698 15.5462 15.7088 15.9147 16.0278 16.0664 16.3498 16.4481 16.6800 16.7444 17.0006 17.0744 17.2191 17.5271 17.5391 17.7947 17.8663 18.0528 18.2540 18.3689 18.5934 18.6486 18.7377 18.9126 19.1476 19.2220 19.3670 19.6953 19.8491 19.9586 20.2254 20.4442 20.5480 20.7022 20.8127 21.0576 21.1891 21.3848 21.5820 21.6908 21.8732 21.9882 22.0991 22.3096 22.3798 22.4634 22.5886 22.7850 22.8645 22.8994 23.0390 23.2978 23.4609 23.7823 23.8266 24.0237 24.2147 24.3002 24.5941 24.8426 25.0387 25.2062 25.3082 25.3727 25.7063 25.9018 25.9301 26.0671 26.4043 26.7761 27.0030 27.1743 27.4163 27.5980 27.8223 28.0523 28.0700 28.3469 28.3898 28.6454 28.8406 28.9159 28.9259 29.1773 29.2286 29.4769 29.5093 29.6621 30.0783 30.2176 30.3209 30.4004 30.6581 30.8247 30.9628 30.9776 31.2630 31.4455 31.6438 31.8185 31.9433 32.0791 32.3779 32.4175 32.6684 32.7835 33.0964 33.3171 33.5507 33.6986 33.9089 34.0506 34.2591 34.4444 34.6030 34.7886 35.0207 35.2411 35.3924 35.6327 35.7395 35.9926 36.0910 36.2772 36.5775 36.8381 37.0180 37.2035 37.3251 37.5223 37.7543 37.7927 37.8697 38.0944 38.3387 38.6197 38.6491 38.9013 39.1906 39.6302 39.6814 39.8400 40.1201 40.1950 40.5665 40.6948 40.7695 40.9911 41.1215 41.3526 41.4215 41.8201 42.1184 42.1905 42.3261 42.4281 42.5851 42.7752 42.8562 43.0652 43.1173 43.4041 43.4735 43.7161 43.8559 44.0919 44.2915 44.4852 44.6929 44.7657 44.9776 45.1852 45.2807 45.3746 45.8674 45.9762 46.2789 46.3831 46.6241 46.8883 47.0945 47.3038 47.4480 47.6989 47.9398 48.0787 48.2303 48.3312 48.5148 48.7996 48.8287 49.0104 49.3862 49.6388 49.7781 49.8494 50.1103 50.3447 50.4285 50.5954 50.8373 51.0399 51.2320 51.3468 51.7941 51.9404 52.1267 52.2647 52.4278 52.9277 53.0695 53.5059 54.0953 54.1730 54.5499 54.7465 54.8944 55.1396 55.3478 55.5871 55.7734 55.8726 56.3772 56.7701 57.0273 57.0865 57.5093 57.8555 58.1121 58.2511 58.3751 58.6861 58.9207 59.2040 59.3192 59.4759 59.7152 59.8896 60.1253 60.3095 60.5853 60.8581 61.3513 61.7979 62.2773 62.3515 62.5377 62.7660 62.8777 63.0822 63.0905 63.5160 63.7646 64.0026 64.3508 64.6379 64.6411 64.7940 65.0822 65.3726 65.5102 65.7237 65.9477 66.0828 66.4028 66.8699 66.9274 67.1227 67.3864 67.4412 67.8115 67.9544 68.3254 68.7419 69.2019 69.4227 69.5993 69.8048 70.2961 70.5319 70.9878 71.0360 71.3064 71.8855 72.3418 72.4743 72.8807 73.1036 73.3254 73.5174 73.7300 73.9381 74.3759 74.6802 74.9487 75.1139 75.1534 75.3872 75.4691 75.6965 76.0648 76.3229 76.6100 76.9615 77.3717 77.5657 77.8361 78.0728 78.4172 78.4921 78.6093 78.8665 79.0382 79.3839 79.5982 79.6716 79.9880 80.1690 80.1765 80.3795 80.7906 80.8529 81.2189 81.3398 81.5150 81.6215 81.7572 81.8465 82.1339 82.1668 82.4521 82.6179 82.7247 82.9839 83.3001 83.3262 83.4239 83.6581 83.7759 83.9048 84.2310 84.3232 84.4069 84.4423 84.5265 84.8108 84.8298 85.0518 85.1687 85.4204 85.5723 85.8728 86.2029 86.2921 86.3390 86.4503 86.4881 86.7671 86.8732 87.2953 87.4203 87.6206 87.6982 87.8610 87.9754 88.0906 88.2517 88.4289 88.4865 88.6420 88.8959 88.9833 89.2430 89.4249 89.4819 89.5790 89.8020 89.8987 89.9745 90.1389 90.4606 90.5792 90.8033 90.9172 91.1819 91.2619 91.4438 91.5988 91.6651 91.7304 91.8723 92.0448 92.2483 92.3391 92.7230 92.8585 92.9629 93.0686 93.2348 93.5195 93.7582 94.0201 94.3622 94.5889 94.6951 94.8739 95.1763 95.2295 95.3430 95.5076 95.8445 95.9882 96.1605 96.3720 96.4666 96.7582 96.8512 97.1228 97.1940 97.8324 97.8729 98.0885 98.2579 98.4426 98.7413 98.8689 99.1473 99.3579 99.6041 99.7610 99.8892 100.0153 100.2708 100.6250 100.7691 101.0402 101.2389 101.6407 101.6706 101.9493 102.2341 102.4262 102.7272 102.9616 102.9944 103.2732 103.4008 103.6597 103.8099 104.1085 104.3174 104.4837 104.5917 105.0654 105.1676 105.2425 105.4688 105.6682 105.9556 106.0699 106.1086 106.3465 106.4223 106.6017 106.6710 107.0110 107.3385 107.5269 107.7085 107.8771 108.1404 108.3565 108.5431 108.8592 109.0502 109.1821 109.2502 109.3519 109.6912 110.0199 110.0804 110.1077 110.6683 110.7612 110.7808 111.0196 111.1182 111.1507 111.4040 111.5282 111.7619 111.9850 112.2508 112.3489 112.6686 112.8250 113.0940 113.3402 113.3760 113.5840 113.7465 113.9513 114.3998 114.8161 114.8555 114.9533 115.1514 115.2724 115.6454 115.8784 116.2887 116.3466 116.6918 116.8521 117.1156 117.3050 117.5948 117.8363 117.8970 117.9593 118.2111 118.3936 118.9055 119.2390 119.4634 119.8954 120.0414 120.3567 120.5146 120.6885 120.8028 120.9338 121.0998 121.2750 121.4743 121.5682 121.7993 122.1653 122.5241 122.6911 123.0311 123.3106 123.4861 123.8293 123.9753 124.4359 124.5857 125.3663 125.7251 125.7887 126.1690 126.6062 126.8149 126.9442 127.3193 127.5691 128.0920 128.3397 128.5655 129.2104 129.8295 130.3250 130.5204 130.7665 131.1049 131.2420 131.7046 132.1333 132.2989 132.8294 133.1067 133.3009 133.8246 134.0000 134.1457 134.4860 134.5965 135.0185 135.1802 135.3045 135.6744 135.8766 135.9250 136.2074 136.5525 137.1945 137.5587 137.7065 137.8851 138.0154 138.4377 138.7849 139.0184 139.2321 139.7244 139.7859 140.3354 140.7449 140.9071 141.7745 142.0345 142.3360 142.8069 142.9445 143.3718 143.6026 143.8691 144.1027 144.3145 144.5456 144.7337 145.0853 146.1914 146.6696 146.8725 147.0322 147.3031 147.6185 147.9004 148.4889 148.5401 148.8535 149.1327 149.4563 149.6792 149.9016 150.0412 150.4342 150.7725 150.9714 151.0837 151.3703 151.6552 152.0216 152.1975 152.7042 153.0655 153.1985 153.3876 153.6268 154.2089 154.4142 154.9777 155.3243 155.4997 155.7725 156.2433 156.3410 156.7995 157.4418 158.0399 158.1874 158.6774 158.8765 159.6830 160.0168 160.2052 160.9553 161.9045 162.8700 164.3544 164.7248 165.8218 166.3511 168.1987 168.9132 169.6315 170.6624 171.5323 173.7110 174.6833 176.5164 176.9676 177.2004 187.4452 187.9937 188.4428 188.5241 188.6392 188.8240 188.9660 189.1144 189.3156 189.4242 189.6188 191.1176 192.3940 192.5218 193.5347 194.5296 194.6236 195.6383 196.7140 202.8800 202.8970 203.1491 205.0759 206.1915 206.3164 209.1207 210.1646 221.4968 222.8944 223.3580 227.2255 228.0747 228.8610 229.1757 229.5014 232.9415 233.8130 235.8099 238.7732 240.8545 241.6085 244.6304 246.2373 247.4565 248.1244 250.6361 251.9128 294.7522 297.3486 312.4234 615.4274 625.9087 626.1380 629.3605 633.0634 635.2318 636.7860 638.1394 639.3417 639.9072 641.7026 645.8116 646.8204 647.1274 653.0783 713.3491 883.6908 895.5657 906.1246 1211.5454 1558.5269 1560.5414 1566.4472 -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 36 37 Cl F F F O N N N 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 H H -0.089098 -0.175900 -0.181864 -0.176583 -0.376640 -0.035140 -0.302430 -0.382333 0.263769 -0.046441 0.027034 0.104250 -0.125508 -0.143558 -0.231183 -0.085994 -0.123094 -0.261053 0.069288 0.562442 -0.101278 0.089764 -0.116581 0.150966 0.125161 0.104577 0.093213 0.072074 0.078896 0.158553 0.134092 0.182464 0.096205 0.085889 0.068436 0.165471 0.151980 0.170153 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 Cl F F F O N N N 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 H H 17.0891 9.1759 9.1819 9.1766 8.3766 7.0351 7.3024 7.3823 5.7362 6.0464 5.9730 5.8957 6.1255 6.1436 6.2312 6.0860 6.1231 6.2611 5.9307 5.4376 6.1013 5.9102 6.1166 0.8490 0.8748 0.8954 0.9068 0.9279 0.9211 0.8414 0.8659 0.8175 0.9038 0.9141 0.9316 0.8345 0.8480 0.8298 17.0000 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 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 1.0000 1.0000 -0.0891 -0.1759 -0.1819 -0.1766 -0.3766 -0.0351 -0.3024 -0.3823 0.2638 -0.0464 0.0270 0.1043 -0.1255 -0.1436 -0.2312 -0.0860 -0.1231 -0.2611 0.0693 0.5624 -0.1013 0.0898 -0.1166 0.1510 0.1252 0.1046 0.0932 0.0721 0.0789 0.1586 0.1341 0.1825 0.0962 0.0859 0.0684 0.1655 0.1520 0.1702 1.2141 1.1240 1.1113 1.1279 1.8956 3.3522 3.0088 3.1147 3.8419 4.0024 3.8781 3.9373 3.8677 3.8350 3.9776 3.9869 3.8998 3.9303 4.0598 4.4203 3.9605 3.8530 4.0351 0.9840 0.9928 0.9946 1.0038 1.0046 1.0132 1.0007 1.0244 1.0069 1.0054 1.0031 1.0067 0.9983 1.0000 0.9985 1.2141 1.1240 1.1113 1.1279 1.8956 3.3522 3.0088 3.1147 3.8419 4.0024 3.8781 3.9373 3.8677 3.8350 3.9776 3.9869 3.8998 3.9303 4.0598 4.4203 3.9605 3.8530 4.0351 0.9840 0.9928 0.9946 1.0038 1.0046 1.0132 1.0007 1.0244 1.0069 1.0054 1.0031 1.0067 0.9983 1.0000 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0049 1.1385 1.1020 1.1430 0.9461 0.9125 1.0725 1.0810 1.1828 1.7899 1.0629 1.7606 1.2910 0.9274 0.9714 0.9895 0.9514 0.9791 1.0018 1.3650 1.3548 0.9337 1.0041 0.9947 1.4015 1.0031 1.4294 0.9943 1.4010 0.9508 1.7289 0.9530 0.9968 0.9952 0.9869 0.9541 1.3663 0.9766 0.9688 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.019596590 -1579.987888362555 27.71138 -28.32457 -0.61319 26.73290 -24.83590 1.89700 3.93442 -3.12899 0.80543 2.15019 5.46535