Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 F F F F O O 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 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-2.1208,1.7074,1.8564;-4.8739,2.2079,1.1553;1.3738,1.8697,-.5719;3.6243,-2.2523,-.7877;5.0069,-1.6112,1.4049;2.7432,2.4949,1.6462;.2996,-.7263,-1.4454;-.4801,-1.0213,-3.5138;-2.4246,-2.037,-.6806;-2.0187,-1.0087,-1.7157;-2.2876,-.5936,-.2821;-1.4144,-3.0126,-.1261;-3.7935,-2.6482,-.8607;-3.4453,.261,.0005;-.6739,-.9262,-2.3258;-3.4671,1.2523,.8827;1.6305,-.5598,-1.9379;2.461,-.2068,-.7424;2.2645,1.0025,-.0911;3.399,-1.0733,-.2092;4.1155,-.743,.9273;2.9733,1.3276,1.0473;3.9078,.4575,1.5694;-2.7936,-.7749,-2.4375;-1.4042,-.377,.3057;-.4583,-2.5539,.1166;-1.8021,-3.4581,.792;-1.2309,-3.8244,-.8326;-4.2155,-2.9392,.1032;-4.5019,-1.9791,-1.3481;-3.7241,-3.5468,-1.4762;-4.3581,.0863,-.5566;1.6651,.237,-2.6831;1.9824,-1.4743,-2.4142;4.4633,.7144,2.4621; 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 1263 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 903 ENuc 2273.1334260850 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 1.374e-05 Time for diagonalization 0.520 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.808 sec 17 17 9 9 9 9 8 8 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 1 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-2.1208,1.7074,1.8564;-4.8739,2.2079,1.1553;1.3738,1.8697,-.5719;3.6243,-2.2523,-.7877;5.0069,-1.6112,1.4049;2.7432,2.4949,1.6462;.2996,-.7263,-1.4454;-.4801,-1.0213,-3.5138;-2.4246,-2.037,-.6806;-2.0187,-1.0087,-1.7157;-2.2876,-.5936,-.2821;-1.4144,-3.0126,-.1261;-3.7935,-2.6482,-.8607;-3.4453,.261,.0005;-.6739,-.9262,-2.3258;-3.4671,1.2523,.8827;1.6305,-.5598,-1.9379;2.461,-.2068,-.7424;2.2645,1.0025,-.0911;3.399,-1.0733,-.2092;4.1155,-.743,.9273;2.9733,1.3276,1.0473;3.9078,.4575,1.5694;-2.7936,-.7749,-2.4375;-1.4042,-.377,.3057;-.4583,-2.5539,.1166;-1.8021,-3.4581,.792;-1.2309,-3.8244,-.8326;-4.2155,-2.9392,.1032;-4.5019,-1.9791,-1.3481;-3.7241,-3.5468,-1.4762;-4.3581,.0863,-.5566;1.6651,.237,-2.6831;1.9824,-1.4743,-2.4142;4.4633,.7144,2.4621; 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 cpcm smd true smdsolvent "1-OCTANOL" 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-2.1208,1.7074,1.8564;-4.8739,2.2079,1.1553;1.3738,1.8697,-.5719;3.6243,-2.2523,-.7877;5.0069,-1.6112,1.4049;2.7432,2.4949,1.6462;.2996,-.7263,-1.4454;-.4801,-1.0213,-3.5138;-2.4246,-2.037,-.6806;-2.0187,-1.0087,-1.7157;-2.2876,-.5936,-.2821;-1.4144,-3.0126,-.1261;-3.7935,-2.6482,-.8607;-3.4453,.261,.0005;-.6739,-.9262,-2.3258;-3.4671,1.2523,.8827;1.6305,-.5598,-1.9379;2.461,-.2068,-.7424;2.2645,1.0025,-.0911;3.399,-1.0733,-.2092;4.1155,-.743,.9273;2.9733,1.3276,1.0473;3.9078,.4575,1.5694;-2.7936,-.7749,-2.4375;-1.4042,-.377,.3057;-.4583,-2.5539,.1166;-1.8021,-3.4581,.792;-1.2309,-3.8244,-.8326;-4.2155,-2.9392,.1032;-4.5019,-1.9791,-1.3481;-3.7241,-3.5468,-1.4762;-4.3581,.0863,-.5566;1.6651,.237,-2.6831;1.9824,-1.4743,-2.4142;4.4633,.7144,2.4621; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2060 GEPOL Volume 2444.3947 GEPOL Surface-area 1365.3217 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2049.16726129 2273.13342608 -4322.30068737 -7342.13793103 3019.83724366 -0.02183032 -4092.71813965 2043.55087837 2.00274835 94.000119009593 94.000119009593 188.000238019185 -143.165618230593 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6488 -2765.6002 -675.3996 -675.3945 -675.3267 -675.3256 -524.9339 -523.1738 -283.5154 -282.7665 -282.6887 -282.6568 -282.6488 -282.6375 -281.7126 -280.8736 -280.5870 -280.5416 -280.3640 -280.2959 -280.2526 -279.3181 -279.2810 -260.9168 -260.8683 -199.7579 -199.7113 -199.5124 -199.5062 -199.4614 -199.4582 -37.5081 -37.4864 -37.0926 -37.0818 -33.8715 -31.2589 -28.4053 -27.8132 -27.5921 -25.9888 -25.3634 -24.2194 -24.0985 -23.5808 -22.8383 -21.9629 -21.2708 -20.8517 -20.4619 -19.1482 -18.9179 -18.8132 -18.5776 -18.4700 -17.9463 -17.6316 -17.0211 -16.8866 -16.7704 -16.5240 -16.3995 -16.0582 -15.9501 -15.8485 -15.7980 -15.6897 -15.6606 -15.0498 -14.9329 -14.6079 -14.4931 -14.1697 -14.1355 -13.8575 -13.7425 -13.5131 -13.3166 -13.1673 -12.9751 -12.8130 -12.7970 -12.5960 -12.0662 -11.7814 -11.7386 -11.5542 -11.2983 -11.1897 -10.7629 -10.2314 -9.8061 -9.2212 -8.8223 0.9948 1.4733 1.8378 2.3402 2.4781 2.7659 3.2319 3.6480 3.9878 4.2806 4.3390 4.6111 4.6687 4.8259 4.8817 5.0806 5.2166 5.2494 5.6400 5.7007 6.0207 6.1101 6.2485 6.4018 6.5412 6.6353 6.7423 6.9193 7.2022 7.3294 7.4001 7.5637 7.7897 7.9379 7.9703 8.1134 8.1768 8.3158 8.5108 8.6975 8.7324 9.0592 9.1110 9.1945 9.4525 9.5494 9.6527 9.8560 9.9405 10.1562 10.2657 10.4326 10.5662 10.6379 10.8075 10.9130 11.0803 11.1309 11.3088 11.4156 11.4888 11.6167 11.7601 11.8105 12.0056 12.0648 12.2093 12.3296 12.3845 12.4588 12.6248 12.7679 12.8162 12.8230 13.0216 13.0809 13.2454 13.2965 13.5180 13.5743 13.6494 13.8090 14.0131 14.0724 14.1474 14.2606 14.4481 14.4924 14.6076 14.8195 14.8354 15.1267 15.1908 15.2019 15.3326 15.4603 15.4822 15.7215 15.7844 15.9877 16.1831 16.4109 16.4789 16.5917 16.7243 16.8900 17.0583 17.1282 17.3003 17.5550 17.6673 17.9386 18.1279 18.2942 18.4406 18.5770 18.7105 18.7755 18.9505 19.4331 19.5718 19.6467 19.9354 19.9828 20.1829 20.2380 20.3099 20.5482 20.8819 20.9286 21.2460 21.3983 21.5801 21.8049 21.9083 22.0680 22.3495 22.3853 22.6731 22.8035 22.9692 23.1379 23.3142 23.4538 23.7637 23.7917 23.9250 24.2192 24.5646 24.7052 24.8284 25.1915 25.2581 25.4046 25.6002 25.6930 25.9343 26.0835 26.4699 26.7039 26.9695 27.0421 27.1494 27.3802 27.6335 27.6784 27.9062 28.0236 28.2238 28.4000 28.5325 28.7218 28.7762 28.9254 29.1316 29.3994 29.6491 29.7999 29.9657 30.2236 30.3572 30.5053 30.5223 30.7521 30.8938 31.1026 31.3041 31.3515 31.4113 31.6411 31.8069 32.2130 32.2486 32.3768 32.5553 32.6714 33.0008 33.0993 33.4148 33.4973 34.0632 34.2741 34.3525 34.3799 34.6563 34.7546 34.8453 35.2555 35.3444 35.8277 36.0312 36.2043 36.3226 36.4840 36.6346 36.7630 36.8791 37.0348 37.1257 37.3775 37.6414 38.0541 38.2024 38.4404 38.5557 39.0141 39.2353 39.3310 39.5420 39.8689 40.0115 40.3181 40.4432 40.6199 41.0493 41.2197 41.3704 41.6866 41.8021 41.9840 42.0753 42.3808 42.4785 42.5798 42.8914 43.0886 43.3544 43.4290 43.7308 43.8111 44.1326 44.1606 44.4458 44.4693 44.6910 44.7899 44.8142 45.1575 45.4039 45.6964 45.9519 46.1168 46.5012 46.5618 46.9743 47.0740 47.1870 47.6635 47.8927 48.1339 48.4618 48.5862 48.9805 48.9995 49.3557 49.5944 50.0323 50.2938 50.5824 50.6567 50.7642 50.7729 50.8963 51.0885 51.3044 51.4583 51.8954 52.1980 52.3058 52.3920 52.4263 52.5980 52.9846 53.1035 53.5785 54.0357 54.2049 54.2533 54.6003 54.9511 55.3552 55.5258 56.1315 56.2353 56.4361 56.7323 56.9469 57.0662 57.3819 57.5425 57.7499 58.0019 58.2298 58.4373 58.5176 58.8173 59.1431 59.1971 59.3016 59.4506 59.5667 59.7448 59.9861 60.1577 60.4603 60.5058 60.8586 61.1549 61.3762 61.7622 61.8832 62.0249 62.2030 62.2664 62.3134 62.5325 62.7125 63.0452 63.2851 63.4738 63.5435 63.7326 63.9278 64.1964 64.2839 64.6059 65.1172 65.4239 65.5305 65.6166 66.1562 66.3480 66.3722 66.6857 66.7816 67.7099 68.1185 68.5841 68.6919 68.7753 69.2357 69.7848 69.9794 70.1539 70.2540 70.6884 71.1267 71.3164 71.4679 71.9558 72.0097 72.4288 72.6000 72.9545 73.1793 73.2712 73.4964 73.7047 74.2450 74.6426 75.1746 75.2807 75.4494 75.6020 75.9963 76.4257 76.6866 76.8597 77.0778 77.3265 77.4474 77.6884 77.8705 78.2253 78.4100 78.6140 78.9712 79.0348 79.2439 79.3968 79.6236 79.7225 80.0001 80.0244 80.2792 80.4222 80.4643 80.4928 80.6228 80.9202 81.0525 81.2961 81.4545 81.5691 81.6820 82.0139 82.0442 82.2698 82.4620 82.6017 82.7277 82.9459 83.0034 83.3020 83.4633 83.6442 83.7553 84.0669 84.1681 84.4163 84.5042 84.8353 84.9553 85.0872 85.1868 85.3453 85.5054 85.7933 85.9152 86.1733 86.2783 86.6348 86.7475 86.9026 87.0837 87.4574 87.7292 88.0598 88.1355 88.4996 88.5945 88.7328 88.7990 89.0937 89.2765 89.4096 89.4556 89.7000 89.8576 90.0513 90.2100 90.3694 90.6805 90.7694 91.0295 91.1569 91.5195 91.6314 91.8141 91.9423 92.2570 92.5956 92.6806 92.8263 92.9658 93.3365 93.5136 93.6093 93.7221 93.9191 94.0845 94.1547 94.2067 94.4415 94.6534 94.7039 95.0452 95.2435 95.4562 95.4750 95.6255 96.0681 96.2838 96.3344 96.4836 96.7028 96.9172 97.4823 97.6438 97.6943 97.9127 98.0464 98.1799 98.4674 98.7004 98.8672 99.0811 99.1611 99.2858 99.4221 99.8309 100.1287 100.3084 100.8667 101.0163 101.4030 101.4347 101.5154 101.8092 101.9080 102.3881 102.4301 102.6732 102.8757 103.2422 103.4430 103.4939 103.7011 103.9043 104.3306 104.4385 104.5173 105.0321 105.3251 105.6173 105.7527 106.1586 106.2663 106.6578 107.1216 107.3049 107.7178 107.9902 108.3257 108.5177 108.9704 109.1889 109.4865 109.6194 109.7657 109.9368 110.3777 110.5096 110.6813 110.8518 111.1364 111.2692 111.5183 111.7244 111.7910 111.9566 112.4938 112.6480 112.9035 113.1693 113.3364 113.3973 113.7073 113.8809 114.2683 114.5705 114.8383 115.0098 115.1105 115.3175 115.5166 115.8446 115.9273 116.1702 116.4357 116.8330 116.9183 117.0939 117.3261 117.4347 117.5217 117.5671 117.8048 118.0725 118.3026 118.6492 118.6930 118.8890 119.1345 119.4279 119.5885 120.1299 120.3278 120.8447 121.0643 121.1105 121.6332 121.8070 121.9839 122.1197 122.7453 122.9544 123.1476 123.7092 124.0394 124.1238 124.3470 124.6928 125.3235 125.7164 125.9071 126.0780 126.4380 126.8591 127.7812 127.9192 128.0737 128.7837 129.0318 129.3891 129.8152 130.0282 130.7096 130.9970 131.3378 131.5283 131.9167 132.0568 132.8040 133.3706 133.4272 133.6946 134.3198 134.5649 134.8975 135.3241 135.5540 136.4356 136.9398 137.2833 137.4620 137.8646 138.2410 138.4267 138.7121 139.1974 139.4588 139.6228 140.2260 140.9663 141.4048 141.9726 142.1543 142.9469 143.3643 143.4553 143.5571 144.1419 144.8289 145.2047 145.3849 145.8227 146.1222 146.8440 147.4172 147.9943 148.2548 148.5034 149.4608 149.6579 149.9069 150.1430 150.8626 150.9312 151.2402 151.6272 152.0814 152.3478 152.5230 152.5723 153.3191 153.7542 153.9110 154.1962 154.4534 155.2640 156.3928 156.4570 156.8355 157.6210 158.0092 158.7600 159.3933 159.7312 160.1879 161.3678 162.1860 163.1529 164.0326 164.6096 167.4760 168.8224 172.0880 172.9447 175.2721 176.3709 178.3177 181.2446 186.7104 187.2249 188.0725 188.8943 188.9286 189.0720 189.1812 189.3315 189.4554 189.4776 189.6928 191.2671 191.3114 192.7016 193.0662 193.1063 193.1365 193.6869 193.9794 195.6705 196.0855 197.4620 197.9557 198.0314 198.4144 200.7689 201.3991 201.9762 202.9416 205.4578 206.1737 206.7835 206.8427 207.0024 208.4984 213.3617 219.3014 221.3425 221.7080 222.4337 222.9391 223.0326 223.5374 225.8431 226.0439 227.9522 228.7038 228.7875 229.3208 229.8013 230.7990 232.8709 234.5996 235.5667 239.1204 239.5122 239.5917 241.7110 242.6407 243.4648 244.3349 246.7216 247.2059 247.6561 248.3218 250.2725 254.5717 294.5672 294.8972 295.8014 297.3467 308.5844 313.3967 607.5312 609.3494 625.1105 627.5032 628.3871 629.4038 630.8781 632.9841 635.6760 639.3561 640.3247 644.1540 647.1274 650.3569 650.6677 702.1749 707.8754 1198.1863 1210.6620 1557.8673 1561.4622 1565.2712 1567.2124 -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 F F F F O O 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 -0.058665 -0.061426 -0.201828 -0.202458 -0.201680 -0.201210 -0.266839 -0.457137 0.075830 -0.078622 0.057105 -0.260384 -0.273343 -0.217465 0.406410 0.048380 0.063760 -0.192641 0.234420 0.273762 0.186541 0.197736 -0.157245 0.098246 0.078404 0.090765 0.096614 0.101112 0.101071 0.091322 0.098713 0.127569 0.133739 0.116492 0.152949 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 F F F F O O 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 17.0587 17.0614 9.2018 9.2025 9.2017 9.2012 8.2668 8.4571 5.9242 6.0786 5.9429 6.2604 6.2733 6.2175 5.5936 5.9516 5.9362 6.1926 5.7656 5.7262 5.8135 5.8023 6.1572 0.9018 0.9216 0.9092 0.9034 0.8989 0.8989 0.9087 0.9013 0.8724 0.8663 0.8835 0.8471 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0587 -0.0614 -0.2018 -0.2025 -0.2017 -0.2012 -0.2668 -0.4571 0.0758 -0.0786 0.0571 -0.2604 -0.2733 -0.2175 0.4064 0.0484 0.0638 -0.1926 0.2344 0.2738 0.1865 0.1977 -0.1572 0.0982 0.0784 0.0908 0.0966 0.1011 0.1011 0.0913 0.0987 0.1276 0.1337 0.1165 0.1529 1.2675 1.2438 1.0970 1.0987 1.0870 1.0883 2.1183 2.0504 3.7687 3.8504 3.8218 3.9038 3.9111 3.9001 4.1714 4.2121 3.8219 3.7107 3.8867 3.8701 3.9690 3.9697 3.8586 1.0285 1.0351 1.0131 1.0004 1.0002 1.0004 1.0062 1.0008 1.0209 1.0001 1.0143 0.9988 1.2675 1.2438 1.0970 1.0987 1.0870 1.0883 2.1183 2.0504 3.7687 3.8504 3.8218 3.9038 3.9111 3.9001 4.1714 4.2121 3.8219 3.7107 3.8867 3.8701 3.9690 3.9697 3.8586 1.0285 1.0351 1.0131 1.0004 1.0002 1.0004 1.0062 1.0008 1.0209 1.0001 1.0143 0.9988 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1813 1.1560 1.0447 1.0455 1.0193 1.0260 1.1733 0.8690 1.8930 0.8912 0.8998 0.9500 0.9525 0.8916 1.0335 0.9997 1.0298 0.9980 0.9851 0.9881 0.9933 0.9941 0.9893 0.9864 1.8641 0.9478 0.9832 0.9708 0.9777 1.3056 1.3227 1.4519 1.4368 1.3932 1.3810 0.9636 0 15 1 15 2 18 3 19 4 20 5 21 6 14 6 16 7 14 8 9 8 10 8 11 8 12 9 10 9 14 9 23 10 13 10 24 11 25 11 26 11 27 12 28 12 29 12 30 13 15 13 31 16 17 16 32 16 33 17 18 17 19 18 21 19 20 20 22 21 22 22 34 -0.017353483 -2049.184614770953 -17.65350 17.79013 0.13663 -24.38099 23.51270 -0.86828 -13.11898 13.65328 0.53430 1.02862 2.61453