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:-1.7354,.7562,-2.9758;-3.0212,3.2753,1.5583;3.1006,-.7971,1.4562;4.1846,-1.161,-.3749;3.0354,1.8877,.9227;4.1198,1.5469,-.943;2.1415,-.2694,-.4939;-1.502,-2.6956,-.2025;-.8481,-3.3495,.7627;-2.887,-2.7395,1.4738;.0496,-1.0764,-1.2765;-.8629,-2.3039,-1.4357;1.3612,-1.4676,-.616;-.6848,.0371,-.5727;-1.5339,.9029,-1.259;-.6049,.2049,.808;3.2812,-.3231,.1963;-2.2573,1.8998,-.6222;-1.3167,1.1851,1.4763;-2.7032,-2.3275,.2431;-2.1353,2.0316,.749;3.9094,1.0651,.3021;-1.7189,-3.3511,1.7393;.291,-.7606,-2.294;-1.6508,-2.0839,-2.1534;-.3019,-3.1514,-1.8272;1.2112,-1.9326,.3586;1.8736,-2.1875,-1.2571;.0246,-.4468,1.3989;-2.9017,2.5574,-1.1888;-1.2268,1.2842,2.5486;-3.4118,-1.7839,-.3622;4.8507,1.0461,.8527;-1.5029,-3.8244,2.6843; 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 2385.3371237113 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 6.497e-06 Time for diagonalization 0.293 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.191 sec Total time needed 0.488 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:-1.7354,.7562,-2.9758;-3.0212,3.2753,1.5583;3.1006,-.7971,1.4562;4.1846,-1.161,-.3749;3.0354,1.8877,.9227;4.1198,1.5469,-.943;2.1415,-.2694,-.4939;-1.502,-2.6956,-.2025;-.8481,-3.3495,.7627;-2.887,-2.7395,1.4738;.0496,-1.0764,-1.2765;-.8629,-2.3039,-1.4357;1.3612,-1.4676,-.616;-.6848,.0371,-.5727;-1.5339,.9029,-1.259;-.6049,.2049,.808;3.2812,-.3231,.1963;-2.2573,1.8998,-.6222;-1.3167,1.1851,1.4763;-2.7032,-2.3275,.2431;-2.1353,2.0316,.749;3.9094,1.0651,.3021;-1.7189,-3.3511,1.7393;.291,-.7606,-2.294;-1.6508,-2.0839,-2.1535;-.3019,-3.1514,-1.8272;1.2112,-1.9326,.3586;1.8736,-2.1875,-1.2571;.0246,-.4468,1.3989;-2.9017,2.5574,-1.1888;-1.2268,1.2842,2.5486;-3.4118,-1.7839,-.3622;4.8507,1.0461,.8527;-1.5029,-3.8244,2.6843; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA: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:-1.7354,.7562,-2.9758;-3.0212,3.2753,1.5583;3.1006,-.7971,1.4562;4.1846,-1.161,-.3749;3.0354,1.8877,.9227;4.1198,1.5469,-.943;2.1415,-.2694,-.4939;-1.502,-2.6956,-.2025;-.8481,-3.3495,.7627;-2.887,-2.7395,1.4738;.0496,-1.0764,-1.2765;-.8629,-2.3039,-1.4357;1.3612,-1.4676,-.616;-.6848,.0371,-.5727;-1.5339,.9029,-1.259;-.6049,.2049,.808;3.2812,-.3231,.1963;-2.2573,1.8998,-.6222;-1.3167,1.1851,1.4763;-2.7032,-2.3275,.2431;-2.1353,2.0316,.749;3.9094,1.0651,.3021;-1.7189,-3.3511,1.7393;.291,-.7606,-2.294;-1.6508,-2.0839,-2.1534;-.3019,-3.1514,-1.8272;1.2112,-1.9326,.3586;1.8736,-2.1875,-1.2571;.0246,-.4468,1.3989;-2.9017,2.5574,-1.1888;-1.2268,1.2842,2.5486;-3.4118,-1.7839,-.3622;4.8507,1.0461,.8527;-1.5029,-3.8244,2.6843; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1419 GEPOL Volume 2541.3165 GEPOL Surface-area 1222.5867 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.43247952 2385.33712371 -4446.76960323 -7582.90842442 3136.13882118 -0.03047688 -4117.31100251 2055.87852299 2.00270150 93.999844051148 93.999844051148 187.999688102297 -143.924722192554 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 -2765.5358 -2765.4550 -675.3034 -675.2601 -675.2110 -675.1980 -524.8665 -394.9650 -393.2547 -392.3806 -285.9786 -284.5311 -281.8112 -281.7220 -281.4729 -281.4307 -281.0895 -280.9341 -280.5707 -280.4814 -280.3361 -280.1989 -280.1505 -260.8370 -260.7556 -199.6721 -199.5904 -199.4423 -199.4328 -199.3604 -199.3522 -38.5155 -37.8692 -36.5421 -36.2411 -33.1891 -33.0342 -28.3924 -28.1599 -27.3044 -26.5895 -26.0187 -25.4493 -24.4077 -23.7200 -23.1796 -22.6913 -21.1167 -20.7398 -20.2664 -20.0245 -19.5112 -19.2565 -19.1260 -18.9529 -18.7487 -18.0380 -17.9979 -17.7664 -16.9128 -16.7454 -16.4195 -15.9227 -15.8048 -15.7102 -15.5362 -15.1779 -15.0754 -15.0079 -14.7784 -14.6011 -14.5026 -14.4380 -14.1943 -14.1043 -14.0857 -13.9307 -13.7516 -13.5205 -13.0120 -12.8009 -12.6050 -12.2954 -12.0887 -11.9457 -11.6218 -11.5446 -11.3995 -11.2097 -10.7191 -10.6935 -9.9137 -9.5417 -9.1126 1.1339 1.1633 2.1407 2.5217 3.2698 3.5119 3.7609 3.9100 4.0544 4.1242 4.4409 4.7023 4.8062 4.9783 5.0276 5.1266 5.2706 5.3440 5.4148 5.6975 5.7924 5.9935 6.2262 6.3273 6.5006 6.6926 6.8140 7.2086 7.2947 7.4675 7.6222 7.7108 7.8829 7.9666 8.3002 8.3376 8.4921 8.5815 8.7652 8.8228 8.9300 9.0571 9.1793 9.2881 9.4562 9.7312 9.8293 10.0245 10.0660 10.2108 10.3415 10.3833 10.5724 10.6520 10.8882 10.9338 11.0327 11.1197 11.1596 11.3855 11.5272 11.6369 11.7537 11.8990 12.0301 12.1000 12.2332 12.3756 12.4621 12.5477 12.8723 13.0387 13.1942 13.3041 13.3723 13.5616 13.6532 13.8668 13.9107 13.9770 14.0664 14.2952 14.3648 14.3948 14.5271 14.6056 14.6924 14.8870 14.9223 15.0770 15.2869 15.3915 15.5255 15.6382 15.8775 15.9783 16.0985 16.3820 16.5826 16.6580 16.8346 17.0231 17.1906 17.3670 17.4554 17.6660 17.7896 18.0287 18.1634 18.3984 18.4032 18.4784 18.6236 18.9807 19.0175 19.1708 19.4931 19.6395 19.8778 20.1464 20.2902 20.4403 20.5370 20.8197 21.1369 21.1869 21.4144 21.5648 21.7350 21.8593 22.0070 22.1055 22.1872 22.5287 22.5869 22.6497 22.8824 23.2904 23.3757 23.4485 23.6437 23.7576 24.0252 24.0518 24.2069 24.3940 24.4569 24.7678 24.9656 25.0738 25.1192 25.2577 25.5350 25.9584 26.3008 26.4223 26.6892 26.9024 27.2173 27.2911 27.5184 27.6588 27.7651 27.9420 28.1802 28.3854 28.7365 28.8004 28.8686 29.1587 29.2824 29.4494 29.6074 29.7167 29.9304 30.0347 30.2598 30.5627 30.6973 30.7935 30.9681 31.1808 31.4234 31.6072 31.7697 32.0268 32.2554 32.5520 32.7059 32.8069 32.9211 33.2683 33.4613 33.7403 34.0111 34.3398 34.4457 34.7298 34.9111 35.1511 35.4594 35.7382 36.0001 36.3303 36.4088 36.7355 36.8376 36.9591 37.1701 37.3921 37.5653 37.5950 37.9725 38.0896 38.1490 38.3365 38.5825 38.8506 39.1261 39.1467 39.3847 39.7681 39.9399 40.2061 40.2776 40.6116 40.8389 40.8749 41.1884 41.4201 41.5316 41.9406 42.2617 42.3661 42.4852 42.8379 42.9737 43.1668 43.4179 43.4816 43.5948 43.8180 43.9891 44.0576 44.5056 44.7324 44.9058 45.2226 45.3421 45.5567 45.7527 45.9869 46.3914 46.5378 46.7183 46.8010 47.0032 47.4509 47.7829 48.2988 48.4675 48.7028 49.0592 49.2281 49.4055 49.4886 49.6680 49.9329 50.1740 50.4542 50.6398 51.0019 51.1566 51.2111 51.5346 51.6900 51.8338 51.9965 52.1912 52.3672 52.5031 52.6096 52.9938 53.0524 53.3192 53.4417 53.5868 53.9939 54.2327 54.3813 54.5554 54.9355 55.1773 55.3013 55.5347 55.7102 56.0058 56.2850 56.7058 56.9199 57.1220 57.4149 57.7505 57.8683 57.9948 58.2014 58.2826 58.4406 58.7908 58.8274 58.9312 59.3117 59.3768 59.5122 59.7484 59.9766 60.2538 60.5833 60.7110 60.9914 61.2864 61.3841 61.5095 61.8353 62.2810 62.7054 62.9159 63.1191 63.3275 63.5019 63.7813 63.9225 63.9864 64.4595 64.6818 64.7680 64.8719 65.0931 65.1590 65.5253 65.7355 65.9464 66.0206 66.0658 66.4537 66.5313 66.6853 67.0139 67.2812 67.3260 67.6494 68.0742 68.6157 68.8427 68.9966 69.3913 69.5081 69.6934 69.7573 70.3074 70.5230 70.9922 71.1961 71.5535 72.1512 72.4793 72.5917 72.9545 73.7820 74.1430 74.4171 74.5152 74.6905 75.0000 75.0497 75.3407 75.9629 76.2374 76.5204 76.6906 77.1374 77.4118 77.7175 77.9969 78.2062 78.3084 78.3776 78.8697 78.9998 79.7492 79.8947 79.9444 80.3224 80.4523 80.6081 81.0167 81.1816 81.3638 81.4682 81.5674 81.6202 81.9893 82.2200 82.2623 82.5747 82.6313 83.0218 83.1654 83.4426 83.5510 83.7475 83.8774 84.0415 84.1216 84.4034 84.5290 84.8383 84.9531 85.0545 85.1499 85.4440 85.5431 85.7200 86.0081 86.1624 86.2318 86.6987 86.8995 87.0166 87.1502 87.2771 87.7202 87.9043 88.0227 88.0693 88.3341 88.4725 88.6125 88.9382 89.1427 89.2195 89.2987 89.5662 89.6326 89.8927 90.0337 90.1345 90.2708 90.4295 90.5094 90.9206 90.9917 91.0921 91.2628 91.5865 91.6904 92.0096 92.0908 92.3206 92.8492 92.9484 93.0323 93.5546 93.6248 93.9816 94.0401 94.1968 94.3803 94.5467 94.9727 95.2128 95.3216 95.4994 95.6925 95.7327 96.2518 96.5397 96.6818 96.8989 96.9697 97.3528 97.4458 97.5504 98.0090 98.1233 98.4511 98.8274 99.0687 99.1333 99.4806 99.7282 99.7971 100.0319 100.2774 100.5188 100.9101 100.9572 101.1575 101.3015 101.5104 101.7950 102.0023 102.2173 102.2418 102.8908 102.9986 103.3007 103.5974 103.8070 103.9012 104.3629 104.4384 104.6325 104.8997 105.0153 105.3125 105.3918 105.6606 106.0554 106.2860 106.4538 106.6822 106.8486 106.9583 107.2701 107.4102 107.5488 107.6655 107.9472 107.9994 108.1637 108.5601 108.7343 108.8622 109.2961 109.3530 109.7298 110.1340 110.2251 110.5737 110.9544 111.0130 111.1264 111.4463 111.9489 112.0953 112.3014 112.3514 112.7191 112.9413 113.0749 113.1973 113.3716 113.7581 114.0282 114.3200 114.5296 114.6169 114.7760 115.0363 115.4506 115.6415 115.8613 116.2716 116.5708 116.8962 117.0736 117.2567 117.5980 117.6409 117.8061 118.1500 118.2841 118.4266 118.8032 118.8191 119.4965 119.5748 119.9708 120.1909 120.5192 120.8377 121.3509 121.8790 121.9146 122.2456 122.4178 122.9862 123.0040 123.4909 123.6472 124.1957 124.5716 125.1458 125.6517 126.2624 126.5263 126.5934 127.1163 128.0239 128.0860 128.6498 129.0736 129.6240 130.0425 130.2738 130.6654 131.3292 131.6634 132.0168 132.1616 132.2235 132.6865 133.1742 133.3364 133.9424 134.0899 134.1936 134.3866 134.6386 134.8747 135.0561 135.2859 135.7413 135.8326 136.3883 136.7719 137.1100 137.1820 137.6485 137.9138 138.1112 138.6919 138.8456 139.2120 139.4647 140.3414 140.8147 140.9574 141.6717 142.0293 142.3153 142.6952 142.8103 143.1196 143.7215 143.8274 144.0220 144.6456 145.1138 145.5350 145.7011 145.9713 146.5878 146.9010 147.2302 147.4426 147.8560 148.2630 148.8683 149.3583 149.7891 150.1389 150.2994 150.6437 151.2331 151.5380 152.0225 152.5446 152.6934 152.9508 153.8220 154.2581 154.5335 154.5512 155.0869 155.5224 156.0468 156.6255 156.6652 156.9796 157.4226 158.8234 159.0687 159.6585 159.7007 160.2511 160.6895 161.3877 162.1264 162.9894 165.2335 166.4169 167.4683 167.9049 170.9843 172.4355 173.1350 174.3316 174.9254 175.8467 182.9448 185.4637 186.4083 188.5049 188.7995 188.8375 189.0192 189.0422 189.0954 189.3025 189.4179 189.6385 189.8108 190.4513 191.4959 191.9618 193.1255 193.3869 194.0798 194.9107 195.1136 195.9091 196.8863 199.1368 199.6095 200.8638 202.6041 202.6526 203.0600 203.6349 204.5429 205.4100 207.1280 208.0284 208.3769 221.4587 222.4805 222.8567 223.3192 224.0393 224.2211 227.2677 227.9592 228.2872 228.5912 229.0653 229.9125 230.2718 230.8550 230.9996 232.8460 234.4497 234.7489 239.2300 240.0815 242.6788 244.3610 245.2972 245.7980 246.0489 246.1973 247.6556 248.0318 248.7340 249.4862 294.7070 295.2245 297.2996 298.9639 312.2644 313.1536 613.6852 622.8966 624.9287 629.3258 632.4256 633.7471 635.4730 638.0040 640.4256 640.7750 642.9118 649.5158 651.9389 712.8465 715.4568 878.7575 883.4257 901.8037 1211.9437 1556.0251 1559.8899 1561.3955 1564.7652 -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 -0.080771 -0.085972 -0.203218 -0.200999 -0.199031 -0.200202 -0.290658 0.137025 -0.375123 -0.404683 0.100688 -0.132277 -0.085762 0.029267 -0.013048 -0.168275 0.450709 -0.118466 -0.158433 0.055724 0.092253 0.284452 0.076761 0.090268 0.137044 0.132550 0.123855 0.139676 0.132430 0.124720 0.147033 0.170778 0.129374 0.162308 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 17.0808 17.0860 9.2032 9.2010 9.1990 9.2002 8.2907 6.8630 7.3751 7.4047 5.8993 6.1323 6.0858 5.9707 6.0130 6.1683 5.5493 6.1185 6.1584 5.9443 5.9077 5.7155 5.9232 0.9097 0.8630 0.8674 0.8761 0.8603 0.8676 0.8753 0.8530 0.8292 0.8706 0.8377 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0808 -0.0860 -0.2032 -0.2010 -0.1990 -0.2002 -0.2907 0.1370 -0.3751 -0.4047 0.1007 -0.1323 -0.0858 0.0293 -0.0130 -0.1683 0.4507 -0.1185 -0.1584 0.0557 0.0923 0.2845 0.0768 0.0903 0.1370 0.1326 0.1239 0.1397 0.1324 0.1247 0.1470 0.1708 0.1294 0.1623 1.2488 1.2172 1.0937 1.0983 1.0875 1.0857 2.0892 3.3112 2.8544 3.0185 3.7747 3.9030 3.8984 3.4516 3.9629 3.8796 4.3276 4.0580 4.0757 4.0672 3.8660 4.1410 4.0282 1.0361 1.0050 1.0109 1.0232 1.0047 1.0095 1.0199 1.0041 0.9941 0.9817 0.9952 1.2488 1.2172 1.0937 1.0983 1.0875 1.0857 2.0892 3.3112 2.8544 3.0185 3.7747 3.9030 3.8984 3.4516 3.9629 3.8796 4.3276 4.0580 4.0757 4.0672 3.8660 4.1410 4.0282 1.0361 1.0050 1.0109 1.0232 1.0047 1.0095 1.0199 1.0041 0.9941 0.9817 0.9952 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0825 1.0062 1.0541 1.0689 1.0765 1.0713 0.8637 1.1985 1.0275 0.8628 1.3547 0.1038 1.6156 1.5715 1.3804 0.8854 0.9663 0.8922 1.0104 0.9973 1.0000 0.9988 0.9815 1.2937 1.2344 1.4319 1.4871 1.0042 0.9464 1.3916 0.9662 1.3804 0.9762 0.9617 0.9802 0.9639 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 -0.019921991 -2061.452401514664 -9.57991 10.14497 0.56506 -17.31024 16.61385 -0.69639 -0.09092 -0.99464 -1.08556 1.40808 3.57905