Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl S F O O O N N 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 1 1 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.9806,2.0469,.2448;-4.3371,-2.0234,1.3247;-1.2405,-1.1467,-1.0159;5.5109,1.5077,-2.0936;3.521,-.4695,1.4524;-1.1422,-2.58,-1.1461;-2.0144,-.3158,-1.8983;2.351,-.1683,-.4384;-1.7222,-.825,.5541;1.2076,-.6973,.0191;.9592,.026,-2.1145;4.5425,.5272,-.3419;.4333,-.5402,-1.0223;2.1946,.2695,-1.7373;3.5243,-.0231,.2319;-2.7518,.0916,.8001;3.3004,.8651,-2.3693;-2.5342,1.4648,.6938;-4.023,-.3329,1.189;4.4186,.9531,-1.6011;4.7309,-.3542,2.2212;-3.5442,2.3763,.9473;-5.0351,.5672,1.4723;-4.7917,1.923,1.3396;4.4391,-.8936,3.5987;-1.7246,-1.6616,1.1238;3.2431,1.2252,-3.384;5.5248,-.9172,1.7266;5.0394,.6923,2.2549;-3.3475,3.4337,.8442;-6.007,.205,1.7749;-5.5803,2.633,1.5457;4.1256,-1.9359,3.5627;5.3423,-.835,4.2049;3.6618,-.3166,4.0977; 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 functions 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 948 ENuc 2773.2423778877 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 7.923e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.201 sec Total time needed 0.575 sec 17 17 16 9 8 8 8 7 7 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 1 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.9806,2.0469,.2448;-4.3371,-2.0234,1.3247;-1.2405,-1.1467,-1.0159;5.5109,1.5077,-2.0936;3.521,-.4695,1.4524;-1.1422,-2.58,-1.1461;-2.0144,-.3158,-1.8983;2.351,-.1683,-.4384;-1.7222,-.8251,.5541;1.2076,-.6973,.0191;.9592,.026,-2.1144;4.5425,.5272,-.3419;.4333,-.5402,-1.0223;2.1946,.2695,-1.7373;3.5243,-.0231,.2319;-2.7518,.0916,.8001;3.3004,.8651,-2.3693;-2.5342,1.4648,.6938;-4.023,-.3329,1.189;4.4186,.9531,-1.6011;4.7309,-.3542,2.2212;-3.5442,2.3763,.9473;-5.0351,.5672,1.4723;-4.7917,1.923,1.3396;4.4391,-.8936,3.5987;-1.7246,-1.6616,1.1238;3.2431,1.2252,-3.384;5.5248,-.9172,1.7266;5.0394,.6923,2.2549;-3.3475,3.4337,.8442;-6.007,.205,1.7749;-5.5803,2.633,1.5457;4.1256,-1.9359,3.5626;5.3423,-.835,4.2049;3.6618,-.3166,4.0977; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.9806,2.0469,.2448;-4.3371,-2.0234,1.3247;-1.2405,-1.1467,-1.0159;5.5109,1.5077,-2.0936;3.521,-.4695,1.4524;-1.1422,-2.58,-1.1461;-2.0144,-.3158,-1.8983;2.351,-.1683,-.4384;-1.7222,-.825,.5541;1.2076,-.6973,.0191;.9592,.026,-2.1145;4.5425,.5272,-.3419;.4333,-.5402,-1.0223;2.1946,.2695,-1.7373;3.5243,-.0231,.2319;-2.7518,.0916,.8001;3.3004,.8651,-2.3693;-2.5342,1.4648,.6938;-4.023,-.3329,1.189;4.4186,.9531,-1.6011;4.7309,-.3542,2.2212;-3.5442,2.3763,.9473;-5.0351,.5672,1.4723;-4.7917,1.923,1.3396;4.4391,-.8936,3.5987;-1.7246,-1.6616,1.1238;3.2431,1.2252,-3.384;5.5248,-.9172,1.7266;5.0394,.6923,2.2549;-3.3475,3.4337,.8442;-6.007,.205,1.7749;-5.5803,2.633,1.5457;4.1256,-1.9359,3.5627;5.3423,-.835,4.2049;3.6618,-.3166,4.0977; -2419.37557737 2773.24237789 -5192.61795526 -8841.62996007 3649.01200481 -4832.39141287 2413.01583550 2.00263560 103.000021091321 103.000021091321 206.000042182642 -162.339390890628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6565 -2765.5022 -2426.3125 -675.5430 -525.7051 -523.4624 -523.4399 -396.1113 -393.9104 -393.8313 -393.4218 -392.8576 -284.7045 -283.9175 -282.7173 -282.2961 -282.0129 -282.0016 -281.9509 -281.8131 -280.6471 -280.4766 -280.4609 -280.4388 -280.0567 -260.9261 -260.7769 -223.9487 -199.7633 -199.6154 -199.5250 -199.5166 -199.3750 -199.3657 -168.3025 -168.2463 -168.1992 -37.6834 -34.9075 -34.0108 -33.6249 -30.9027 -30.5636 -29.6497 -28.8892 -27.8256 -27.4862 -27.2477 -26.0680 -25.6968 -24.7818 -24.0525 -23.4597 -22.9828 -22.1389 -21.7583 -20.7469 -20.4010 -20.1211 -19.6398 -19.3814 -18.8770 -18.2729 -18.1096 -18.0754 -17.9176 -17.0098 -16.7801 -16.6473 -16.5629 -16.5003 -16.1833 -15.7719 -15.4499 -15.1603 -14.9710 -14.9365 -14.7833 -14.5416 -14.3864 -13.9860 -13.6646 -13.3717 -13.2467 -13.1934 -13.0858 -12.7181 -12.6574 -12.4934 -12.2246 -11.8582 -11.7874 -11.7820 -11.7362 -11.7144 -11.4752 -11.3678 -11.2400 -11.0286 -10.6398 -9.3579 -9.3186 -9.1465 0.4990 0.8779 0.9136 0.9725 2.2504 2.5779 2.7811 3.3528 3.4870 3.7230 3.9204 4.0368 4.1604 4.2503 4.5280 4.5531 4.5977 4.6913 4.7796 4.9024 5.0202 5.3549 5.4276 5.5485 5.5812 5.6744 6.0789 6.1272 6.2315 6.4895 6.5653 6.6781 7.0037 7.1312 7.1892 7.3622 7.4849 7.5283 7.7667 7.9495 8.0102 8.1786 8.3437 8.5088 8.5598 8.6921 8.8025 8.8696 8.9360 8.9892 9.2719 9.4291 9.5882 9.7290 9.9245 9.9584 10.0305 10.0990 10.3158 10.3721 10.4535 10.5680 10.6394 10.8755 10.9946 11.1767 11.4164 11.4845 11.5703 11.7090 11.7940 11.9968 12.0038 12.1181 12.2158 12.3562 12.4056 12.4246 12.6085 12.7378 12.8480 12.8960 12.9729 13.1830 13.2830 13.4001 13.4798 13.5490 13.6451 13.7547 13.8519 13.9756 14.0446 14.0989 14.1510 14.3861 14.4715 14.5935 14.7857 14.9031 15.0646 15.1493 15.2516 15.4069 15.5059 15.6381 15.7744 15.8252 15.9777 16.1717 16.3666 16.5722 16.6308 16.7458 17.0153 17.1212 17.2489 17.6005 17.6159 17.7542 17.8976 18.1469 18.3265 18.4210 18.5677 18.5968 18.8423 18.8820 19.0314 19.3494 19.4446 19.5626 19.7386 19.8101 19.9600 20.1641 20.2116 20.3302 20.4007 20.5542 20.7479 20.8854 21.0135 21.1465 21.2750 21.7185 21.7737 21.9084 22.0470 22.2084 22.4206 22.5314 22.7349 22.7869 22.9896 23.1484 23.2221 23.3642 23.5234 23.6556 23.8921 24.0380 24.3112 24.4291 24.7881 24.7990 24.9124 25.0421 25.2239 25.4622 25.6852 25.8390 25.8917 25.9445 25.9922 26.2469 26.5412 26.6788 26.7627 27.0236 27.3761 27.4460 27.5519 27.5633 27.9046 28.0486 28.3631 28.6160 28.8086 28.8566 28.8838 28.9265 29.0837 29.4826 29.7801 29.9160 30.0425 30.6972 30.8870 31.0477 31.1683 31.3192 31.3880 31.4682 31.8794 32.0506 32.2072 32.3209 32.4928 32.8343 33.0776 33.1106 33.5766 33.6534 33.6832 33.8967 34.0870 34.2076 34.3697 34.9325 35.0637 35.2717 35.3272 35.6599 35.8646 36.0367 36.4582 36.6421 36.6660 37.0177 37.1964 37.3194 37.3970 37.5862 37.6336 37.8754 38.2266 38.4960 38.6342 38.8143 38.8500 39.0061 39.3137 39.4691 39.6171 39.8209 39.9854 40.3036 40.5529 40.6335 40.7193 40.8183 41.1012 41.1924 41.4478 41.6987 41.7506 41.9838 42.0237 42.0634 42.3678 42.5314 42.7001 42.8851 43.1622 43.4668 43.5734 43.8419 43.9480 44.0512 44.2532 44.5355 44.6994 44.9788 45.1483 45.1641 45.3487 45.5933 45.8463 45.9662 46.0500 46.3042 46.3468 46.6260 46.9081 47.0457 47.2304 47.4278 47.7077 47.8740 48.1333 48.4967 48.5989 48.8203 49.0954 49.2874 49.3230 49.6268 49.9118 50.1320 50.1521 50.3594 50.5494 50.6590 50.8110 50.9745 51.2044 51.2899 51.5511 51.8181 52.2696 52.4324 52.6580 52.7605 52.9094 53.1383 53.3138 53.4904 53.8746 54.1021 54.3185 54.5639 54.8668 54.9216 55.2875 55.4762 55.6505 55.8368 56.0618 56.2934 56.5327 56.6029 57.0707 57.2333 57.5104 57.5844 57.7269 58.0214 58.1869 58.2611 58.3677 58.7325 59.1712 59.4018 59.4995 59.7749 59.8255 60.2461 60.5074 60.6159 60.8722 61.1883 61.2519 61.6280 61.7835 61.8970 62.0814 62.1985 62.4200 62.5076 62.7048 62.9933 63.1440 63.2612 63.3909 63.5652 63.6881 63.9254 64.4726 64.6955 64.8605 64.9415 65.1844 65.2602 65.3535 65.5928 65.8969 65.9982 66.2909 66.3587 66.5517 66.7843 67.0090 67.0909 67.2071 67.4609 67.8021 68.2020 68.3222 68.4284 68.5897 68.7768 69.0539 69.1447 69.5602 69.9867 70.3287 70.4350 70.7347 70.8951 71.0890 71.1783 71.4725 71.6628 71.7834 72.1730 72.5375 73.1342 73.3120 73.4301 73.9066 74.2053 74.9509 75.4447 75.6306 75.7273 76.0295 76.2012 76.3701 77.2517 77.3793 78.0430 78.1676 78.3076 78.5097 78.5734 78.6183 78.7321 78.9437 79.0705 79.4648 79.6444 79.8866 80.1873 80.2827 80.6253 80.8162 81.0625 81.1482 81.3935 81.5894 81.6058 81.8892 81.9812 82.1231 82.1957 82.3565 82.4725 82.5552 82.7161 82.8838 82.9273 83.1888 83.3197 83.3926 83.7176 83.7793 83.8785 83.9423 84.2579 84.4538 84.6108 84.8215 84.8705 85.1617 85.3615 85.5952 85.9133 85.9402 86.0407 86.3114 86.4601 86.6515 86.7650 87.0945 87.1310 87.2113 87.6244 87.7302 87.9791 88.2171 88.3483 88.6192 88.7288 88.8248 88.9136 88.9835 89.0308 89.2433 89.2855 89.5863 89.6362 90.1574 90.3302 90.5038 90.8152 91.0443 91.0956 91.4956 91.5688 92.0039 92.1297 92.2722 92.7544 92.8420 92.9332 93.0611 93.2465 93.3156 93.4802 93.6112 93.6473 94.0903 94.1479 94.3386 94.4425 94.7944 94.8465 95.0676 95.0763 95.4265 95.6513 96.0223 96.2740 96.5825 96.8087 96.8590 96.9113 97.0282 97.1792 97.4705 97.7591 97.9017 97.9972 98.3611 98.4406 98.8876 99.3613 99.5302 99.6229 99.8927 100.4878 100.5040 100.7252 101.0259 101.1215 101.4499 101.5134 101.6593 102.1334 102.4189 102.5918 103.3898 103.6603 103.6642 104.3341 104.6840 104.7809 104.8099 104.9808 105.1788 105.2030 105.4475 105.6916 105.9409 106.0548 106.2480 106.3419 106.7082 106.9505 107.0929 107.1919 107.3242 107.6250 107.8054 108.2517 108.4287 108.7285 108.9219 109.1245 109.2974 109.5359 109.7144 110.1664 110.3345 110.4945 110.6484 110.9124 111.2416 111.4689 111.6924 111.8340 112.0394 112.1501 112.6600 112.7040 113.1394 113.4140 113.7063 113.7762 114.2425 114.4416 114.7724 115.1356 115.5933 115.6434 115.7150 115.9317 116.3698 116.5236 116.7546 117.1099 117.3603 117.5381 117.7949 118.1026 118.2407 118.4123 118.4956 118.9749 119.2596 119.6185 119.7946 119.9252 120.0722 120.3934 120.9933 121.0736 121.1748 121.3209 121.9429 122.4029 122.6983 123.7477 125.1222 125.2930 125.9052 126.0271 126.1147 126.3138 126.5751 126.6826 127.1880 127.3836 128.3256 128.5832 128.8284 129.2496 129.8609 130.0508 130.4801 130.7015 131.1391 131.3335 131.7982 131.9195 132.2656 132.5086 132.8212 133.1663 133.1965 133.7295 133.8226 134.1949 134.2397 134.4729 134.5121 134.5513 134.8743 135.2084 136.3520 136.3796 136.5642 136.7572 137.4452 137.8029 138.0459 138.2828 138.5697 138.7937 138.8810 140.3550 140.4253 141.1939 141.9551 142.0069 142.1211 142.5010 142.5281 142.7626 142.9497 142.9744 143.1257 143.3607 143.7255 143.9292 143.9545 144.2470 144.4484 144.8790 145.0362 145.2764 145.4264 145.4777 145.6279 146.0164 146.0916 146.5270 146.5428 146.6758 146.8518 147.1073 147.3547 147.4620 147.6158 147.8494 148.1657 148.5164 148.8955 149.1636 149.4722 149.9390 150.4739 150.9461 151.0303 151.9763 152.2389 152.3722 152.5131 152.9183 153.3232 153.5184 153.9631 154.3156 154.5336 154.7417 154.9252 155.1918 155.9773 156.3749 156.4476 156.7426 157.0397 157.3262 157.7111 158.1645 158.2459 159.4131 159.9156 161.0540 161.5389 162.5072 163.2419 164.2814 164.7567 165.3069 166.9761 167.7900 168.0617 168.2833 170.0311 172.2581 173.3427 174.7076 175.5664 175.8143 176.6189 176.7526 177.5069 178.8325 181.2658 184.9967 185.5002 186.0651 186.8337 187.5130 187.6681 188.9134 189.2979 190.1111 190.7607 190.8283 191.5429 191.8075 192.6414 195.5604 196.3962 196.7449 199.8393 202.6599 205.1833 205.8486 206.0260 211.8739 213.1616 216.6439 221.8838 222.9069 223.3483 223.5444 224.1828 225.4484 227.6183 228.4020 229.1517 229.3785 231.1242 234.3165 240.6381 246.2983 247.3006 259.9640 263.9868 276.8282 294.8586 295.6460 298.0807 300.0079 312.5056 313.2830 609.3887 618.2124 623.9223 626.4672 630.6570 631.0375 634.1068 634.5089 637.2953 638.6950 645.0609 645.7142 646.4492 650.3014 714.0762 719.0357 880.7207 886.4956 888.1360 894.7039 903.2773 1193.4653 1198.9985 1209.9727 1561.6330 -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 Cl Cl S F O O O N N 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 -0.050881 -0.053965 0.846720 -0.161553 -0.232581 -0.438766 -0.408922 0.125067 -0.229490 -0.268676 -0.265856 -0.343321 0.068385 0.181412 0.404933 0.188495 -0.267558 -0.003384 -0.050930 0.340746 0.023257 -0.080015 -0.078048 -0.148929 -0.224733 0.153972 0.140093 0.099374 0.098060 0.121154 0.122384 0.130350 0.090832 0.082871 0.089503 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 Cl Cl S F O O O N N 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 17.0509 17.0540 15.1533 9.1616 8.2326 8.4388 8.4089 6.8749 7.2295 7.2687 7.2659 7.3433 5.9316 5.8186 5.5951 5.8115 6.2676 6.0034 6.0509 5.6593 5.9767 6.0800 6.0780 6.1489 6.2247 0.8460 0.8599 0.9006 0.9019 0.8788 0.8776 0.8697 0.9092 0.9171 0.9105 17.0000 17.0000 16.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.0509 -0.0540 0.8467 -0.1616 -0.2326 -0.4388 -0.4089 0.1251 -0.2295 -0.2687 -0.2659 -0.3433 0.0684 0.1814 0.4049 0.1885 -0.2676 -0.0034 -0.0509 0.3407 0.0233 -0.0800 -0.0780 -0.1489 -0.2247 0.1540 0.1401 0.0994 0.0981 0.1212 0.1224 0.1303 0.0908 0.0829 0.0895 1.2749 1.2768 5.8409 1.1401 2.2130 2.0623 2.0843 3.4206 3.0468 2.8567 3.0960 3.0239 4.1641 4.0336 4.1965 3.6749 3.9051 4.0361 4.0812 4.2319 3.8429 3.9902 3.9583 3.9854 3.9560 1.0565 1.0148 1.0000 1.0004 1.0118 1.0108 0.9986 1.0057 1.0068 1.0058 1.2749 1.2768 5.8409 1.1401 2.2130 2.0623 2.0843 3.4206 3.0468 2.8567 3.0960 3.0239 4.1641 4.0336 4.1965 3.6749 3.9051 4.0361 4.0812 4.2319 3.8429 3.9902 3.9583 3.9854 3.9560 1.0565 1.0148 1.0000 1.0004 1.0118 1.0108 0.9986 1.0057 1.0068 1.0058 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0396 1.1316 1.8925 1.9164 1.0264 0.8789 1.1286 1.2977 0.8533 1.0161 1.1388 1.1717 0.9396 0.9640 1.6150 1.3837 1.5815 1.5185 1.3669 1.1480 1.3140 1.3032 1.6037 0.9696 1.4230 1.4113 0.9798 0.9806 0.9813 1.4281 0.9666 1.4264 0.9659 0.9727 0.9874 0.9870 0.9876 0 17 1 18 2 5 2 6 2 8 2 12 3 19 4 14 4 20 7 9 7 13 7 14 8 15 8 25 9 12 10 12 10 13 11 14 11 19 13 16 15 17 15 18 16 19 16 26 17 21 18 22 20 24 20 27 20 28 21 23 21 29 22 23 22 30 23 31 24 32 24 33 24 34 -0.018202918 -2419.393780288726 11.75931 -10.83114 0.92817 0.88782 -0.00620 0.88161 16.30217 -14.21752 2.08464 2.44632 6.21805