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:-2.0328,.5224,2.2329;-4.8523,.9101,1.7641;4.0792,-1.3407,-.6441;.7985,2.0252,-.7115;1.7492,2.992,1.6046;5.0311,-.3648,1.6533;.4866,-.6879,-1.629;-.3394,-.2487,-3.6585;-2.1205,-2.3252,-1.3151;-1.8188,-.9937,-1.9708;-2.0869,-1.0784,-.4776;-1.0303,-3.3469,-1.1019;-3.4446,-2.9542,-1.6773;-3.3034,-.4606,.0626;-.4987,-.6074,-2.517;-3.3763,.2254,1.1967;1.7959,-.2428,-1.9882;2.4041,.3115,-.7356;3.4918,-.2709,-.1088;1.8392,1.4263,-.1329;2.3337,1.9296,1.053;3.9911,.2377,1.0776;3.4178,1.3403,1.671;-2.6273,-.6066,-2.5811;-1.2089,-.9847,.1495;-.1066,-2.9227,-.7156;-1.3683,-4.0954,-.3831;-.8012,-3.8675,-2.0338;-3.8209,-3.5584,-.8497;-4.2116,-2.2246,-1.934;-3.3242,-3.6123,-2.5395;-4.2223,-.5606,-.5028;1.7552,.5194,-2.7673;2.3684,-1.0835,-2.3784;3.8095,1.738,2.5984; 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 2290.0435099238 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 0.500 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.353 sec Total time needed 0.858 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:-2.0328,.5224,2.2329;-4.8523,.9101,1.7641;4.0792,-1.3407,-.6441;.7985,2.0252,-.7115;1.7492,2.992,1.6046;5.0311,-.3648,1.6533;.4866,-.6879,-1.629;-.3394,-.2487,-3.6585;-2.1205,-2.3252,-1.3151;-1.8188,-.9937,-1.9708;-2.0869,-1.0784,-.4776;-1.0303,-3.3469,-1.1019;-3.4446,-2.9542,-1.6773;-3.3034,-.4606,.0626;-.4987,-.6074,-2.517;-3.3763,.2254,1.1967;1.7959,-.2428,-1.9882;2.4041,.3115,-.7356;3.4918,-.2709,-.1088;1.8392,1.4263,-.1329;2.3337,1.9296,1.053;3.9911,.2377,1.0776;3.4178,1.3403,1.671;-2.6273,-.6066,-2.5811;-1.2089,-.9847,.1495;-.1066,-2.9227,-.7156;-1.3683,-4.0954,-.3831;-.8012,-3.8675,-2.0338;-3.8209,-3.5584,-.8497;-4.2116,-2.2246,-1.934;-3.3242,-3.6123,-2.5395;-4.2223,-.5606,-.5028;1.7552,.5194,-2.7673;2.3684,-1.0835,-2.3784;3.8095,1.738,2.5984; 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:-2.0328,.5224,2.2329;-4.8523,.9101,1.7641;4.0792,-1.3407,-.6441;.7985,2.0252,-.7115;1.7492,2.992,1.6046;5.0311,-.3648,1.6533;.4866,-.6879,-1.629;-.3394,-.2487,-3.6585;-2.1205,-2.3252,-1.3151;-1.8188,-.9937,-1.9708;-2.0869,-1.0784,-.4776;-1.0303,-3.3469,-1.1019;-3.4446,-2.9542,-1.6773;-3.3034,-.4606,.0626;-.4987,-.6074,-2.517;-3.3763,.2254,1.1967;1.7959,-.2428,-1.9882;2.4041,.3115,-.7356;3.4918,-.2709,-.1088;1.8392,1.4263,-.1329;2.3337,1.9296,1.053;3.9911,.2377,1.0776;3.4178,1.3403,1.671;-2.6273,-.6066,-2.5811;-1.2089,-.9847,.1495;-.1066,-2.9227,-.7156;-1.3683,-4.0954,-.3831;-.8012,-3.8675,-2.0338;-3.8209,-3.5584,-.8497;-4.2116,-2.2246,-1.934;-3.3242,-3.6123,-2.5395;-4.2223,-.5606,-.5028;1.7552,.5194,-2.7673;2.3684,-1.0835,-2.3784;3.8095,1.738,2.5984; 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 2047 GEPOL Volume 2440.2977 GEPOL Surface-area 1361.8300 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -2049.16617277 2290.04350992 -4339.20968269 -7376.05314918 3036.84346648 -0.02163780 -4092.70607618 2043.53990341 2.00275320 94.000080121614 94.000080121614 188.000160243227 -143.164391559033 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 -2765.6545 -2765.6036 -675.3942 -675.3934 -675.3239 -675.3207 -524.9113 -523.1608 -283.5312 -282.7744 -282.6817 -282.6465 -282.6429 -282.6299 -281.6993 -280.8699 -280.5784 -280.5269 -280.3704 -280.3079 -280.2587 -279.3151 -279.2692 -260.9225 -260.8713 -199.7633 -199.7145 -199.5183 -199.5120 -199.4643 -199.4611 -37.5016 -37.4807 -37.0886 -37.0778 -33.8312 -31.2620 -28.4059 -27.8009 -27.5844 -25.9908 -25.3452 -24.2109 -24.0971 -23.5838 -22.8416 -21.9544 -21.2754 -20.8440 -20.4696 -19.1400 -18.8888 -18.7990 -18.6127 -18.4476 -17.9574 -17.6307 -17.0012 -16.9339 -16.7209 -16.5180 -16.3883 -16.0584 -15.9347 -15.8300 -15.7960 -15.6803 -15.6503 -15.0878 -14.9389 -14.6086 -14.3812 -14.2008 -14.1363 -13.9078 -13.7947 -13.4492 -13.2887 -13.1375 -12.9769 -12.8772 -12.7903 -12.5333 -12.0633 -11.7714 -11.7395 -11.5504 -11.2955 -11.1914 -10.7855 -10.2176 -9.7639 -9.2149 -8.8272 1.0063 1.4510 1.8408 2.3840 2.4633 2.7939 3.2342 3.6354 4.0009 4.2913 4.3442 4.5619 4.6793 4.8130 4.8968 5.0865 5.1672 5.2696 5.6751 5.7943 5.9842 6.0525 6.2921 6.3608 6.5426 6.6087 6.7499 6.9394 7.1945 7.2090 7.4002 7.5706 7.7100 7.9145 7.9712 8.0096 8.1856 8.3610 8.5562 8.5860 8.7689 9.0842 9.0928 9.2128 9.3992 9.4587 9.5976 9.8264 9.9318 10.1196 10.3818 10.4822 10.5072 10.6860 10.7602 10.9406 11.1258 11.1708 11.3214 11.5202 11.5517 11.5965 11.6278 11.8181 12.0393 12.0884 12.2700 12.3709 12.4042 12.5106 12.5864 12.7440 12.7926 12.9266 13.0669 13.2285 13.3254 13.3662 13.4009 13.6366 13.7795 13.8150 13.9871 14.0420 14.2529 14.3297 14.4651 14.5659 14.7673 14.8740 15.0636 15.1206 15.1534 15.2755 15.3148 15.3786 15.4966 15.5595 15.7012 15.9784 16.2001 16.3587 16.4894 16.6304 16.7051 16.8262 16.9228 17.1991 17.2604 17.4197 17.5630 17.9013 18.0880 18.1848 18.5266 18.5977 18.6771 18.7773 18.9868 19.5197 19.6271 19.7018 19.9236 20.0674 20.0861 20.2529 20.3824 20.5423 20.9431 21.0416 21.1785 21.3135 21.4766 21.7191 21.8498 21.9335 21.9841 22.3915 22.5791 22.8534 22.9441 23.3118 23.4734 23.5885 23.7812 23.7897 23.9980 24.2190 24.4496 24.6897 24.8102 24.9691 25.3770 25.4644 25.5429 25.7809 26.1538 26.1932 26.3025 26.6455 26.8863 27.0478 27.3437 27.4051 27.5622 27.7205 27.8433 28.0310 28.1988 28.2280 28.4825 28.6657 28.8577 29.1482 29.3660 29.4816 29.6693 29.8532 29.8662 30.2751 30.3376 30.5204 30.6336 30.8376 30.9315 31.1385 31.1596 31.3206 31.5169 31.6256 32.0576 32.1332 32.3325 32.4027 32.6131 32.8454 32.9871 33.1293 33.4953 33.6374 34.0447 34.2512 34.4195 34.5046 34.6920 34.7328 35.0268 35.4891 35.7742 35.8998 35.9712 36.1265 36.2978 36.4352 36.6375 36.8010 36.8112 37.0347 37.1919 37.2841 37.6154 37.8065 38.1082 38.4621 38.8187 38.9262 39.3781 39.4014 39.5729 39.6974 40.0432 40.1003 40.3114 40.6889 40.8557 41.0142 41.4792 41.6423 41.8488 41.8955 41.9777 42.3187 42.6043 42.7345 42.9768 43.1331 43.2217 43.4610 43.6478 43.9189 44.0229 44.2420 44.3119 44.4000 44.4495 44.7063 44.8514 45.2175 45.5532 45.6815 45.7724 45.9784 46.1309 46.4292 46.5840 46.7670 47.0843 47.6739 48.2409 48.2710 48.6253 48.7300 48.8015 49.1779 49.2704 49.8230 50.0137 50.3775 50.7079 50.7147 50.7782 50.8021 51.0994 51.1793 51.2763 51.4346 51.7595 52.0559 52.3039 52.4237 52.4739 52.5765 52.8846 53.1917 53.3776 53.5843 54.2322 54.2882 54.5062 55.0878 55.6457 55.6627 56.0249 56.2281 56.5458 56.7585 57.0531 57.1511 57.3553 57.6378 57.9067 57.9861 58.2239 58.5087 58.6100 58.8844 59.0851 59.1877 59.3726 59.4441 59.5145 59.8628 60.0272 60.0928 60.4560 60.8393 60.9230 61.2119 61.3857 61.7766 61.8586 62.0621 62.1343 62.2903 62.5162 62.6834 62.8939 63.0675 63.3200 63.4283 63.8001 63.8577 63.8824 64.1953 64.2669 64.5239 65.0218 65.3940 65.7247 65.8246 66.0704 66.2758 66.5481 66.5843 66.8256 67.6794 67.9629 68.5786 68.8183 68.8659 69.3112 69.5923 69.8327 70.1622 70.3338 70.7224 71.1630 71.3164 71.4846 71.7933 72.0628 72.4235 72.6587 72.8980 73.0880 73.3435 73.5494 73.7799 73.9731 74.6378 75.0430 75.3099 75.5264 75.6366 75.8896 76.3393 76.6184 76.8647 77.1073 77.2305 77.5082 77.5778 77.8764 78.2611 78.4353 78.5617 78.8355 78.9620 79.1258 79.5540 79.6322 79.7370 79.8727 80.1024 80.2431 80.2752 80.5136 80.6520 80.8237 81.0032 81.2953 81.3719 81.4891 81.5396 81.7995 81.9748 82.1410 82.2280 82.4629 82.5837 82.8110 82.8598 83.0821 83.2340 83.4620 83.5560 83.6792 83.9656 84.2903 84.3731 84.6333 84.7139 84.9234 85.0469 85.1615 85.4426 85.5819 85.6777 85.9866 86.0829 86.3325 86.5367 86.7609 86.9533 87.2739 87.4278 87.8241 88.0624 88.2760 88.5246 88.6973 88.7164 88.8166 89.1529 89.3242 89.4316 89.4559 89.7693 89.8895 90.0577 90.2408 90.4087 90.6952 90.9156 91.1243 91.1983 91.5405 91.7511 91.8570 92.0225 92.2099 92.5093 92.7682 92.8815 92.9597 93.2270 93.3359 93.6203 93.6787 93.9236 94.0674 94.2134 94.2575 94.3448 94.5633 94.7226 94.9867 95.2325 95.6079 95.7306 95.9513 96.0411 96.1105 96.4046 96.6319 96.7648 96.8823 97.6412 97.6894 97.8109 97.8516 98.0955 98.1225 98.6449 98.7090 98.8743 99.0164 99.1640 99.4400 99.5148 99.9245 100.2181 100.2700 100.8698 101.0324 101.3400 101.4406 101.6434 101.7294 101.9656 102.3683 102.5570 102.6001 103.0489 103.2407 103.4321 103.5500 103.6808 103.8590 104.2160 104.3370 104.4812 105.0006 105.3548 105.7146 105.7503 106.0774 106.1499 106.8461 107.1532 107.5123 107.6821 108.2396 108.4653 108.6866 108.9735 109.2366 109.3203 109.6872 109.8155 110.0440 110.3098 110.4855 110.8050 110.8322 111.1149 111.3207 111.6287 111.7526 111.9011 112.0942 112.4679 112.6457 112.8882 113.1867 113.2071 113.5925 113.7250 113.9440 114.0841 114.3961 114.7847 115.0044 115.1113 115.3654 115.5137 115.8139 115.9406 116.2363 116.5531 116.6315 116.9008 116.9710 117.1792 117.3848 117.5406 117.7838 117.9227 118.1752 118.3352 118.7213 118.7502 118.8456 118.9448 119.3052 119.6895 119.9414 120.0929 120.6475 121.1295 121.2180 121.5220 121.8654 121.9255 122.1624 122.7412 122.8991 122.9736 123.5633 123.8499 124.1806 124.3657 124.9013 125.3808 125.5926 125.8794 126.0592 126.6850 126.8880 127.5638 128.0363 128.2474 128.7733 128.8505 129.3696 129.6553 130.0336 130.6407 131.0110 131.4100 131.4266 131.9743 132.2689 132.9548 133.5078 133.6303 133.7299 134.4465 134.5867 134.7846 135.3548 135.6116 136.1263 136.4445 136.9520 137.5650 138.0085 138.2372 138.2822 138.7363 139.3858 139.6346 140.0756 140.4732 141.0092 141.3079 142.0562 142.1137 143.0847 143.4494 143.5730 143.9064 144.2676 144.8525 145.1183 145.3028 145.6613 146.5335 146.7905 147.4259 148.0755 148.1330 148.6669 149.0810 149.4244 149.9351 150.0471 150.7057 150.8956 151.3340 151.6745 152.1534 152.3634 152.5040 153.0140 153.1859 153.6940 153.9458 154.2581 154.4805 155.0584 156.1084 156.4862 156.8822 157.6502 158.1106 158.7321 159.3802 159.6802 160.2255 161.2872 162.0101 163.1452 163.9282 164.6564 166.3755 168.8906 172.5393 172.9779 175.5115 176.7994 178.9968 181.1317 185.6737 187.1765 187.8575 188.8912 188.9775 189.1058 189.1988 189.3678 189.4586 189.4804 189.7068 191.2762 191.3261 192.9111 193.0935 193.4733 193.6641 193.8045 194.0172 195.6544 196.1065 197.4710 197.9551 198.0453 198.2026 200.7727 201.3969 201.9985 202.9440 205.3835 205.6656 206.7563 206.8194 207.1531 208.4558 213.3520 219.3038 221.3420 221.7223 222.4215 222.9267 223.0381 223.5303 225.8329 226.0552 227.9658 228.6883 228.9508 229.3040 229.8737 230.8854 232.8126 234.5971 235.5710 239.1273 239.5138 239.6270 241.7253 242.6581 243.4829 244.3883 246.7359 247.2252 247.7732 248.3682 250.3141 254.6084 294.5728 295.0301 295.8451 297.4502 308.5860 313.3986 607.2920 609.3673 625.0843 627.5764 628.3770 629.3680 630.9703 633.0436 635.6070 639.4271 640.5904 643.6109 647.1436 650.3187 650.5228 702.2288 707.9906 1197.8717 1210.6050 1557.8516 1561.5693 1565.2915 1567.3304 -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 -0.059476 -0.061137 -0.202311 -0.201805 -0.201452 -0.201734 -0.271478 -0.454789 0.080626 -0.085648 0.047413 -0.260338 -0.277019 -0.212840 0.412558 0.049905 0.041873 -0.148969 0.253376 0.222153 0.205249 0.197020 -0.165831 0.098667 0.078611 0.091691 0.095396 0.100787 0.101456 0.092198 0.098478 0.126761 0.136823 0.119976 0.153811 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 17.0595 17.0611 9.2023 9.2018 9.2015 9.2017 8.2715 8.4548 5.9194 6.0856 5.9526 6.2603 6.2770 6.2128 5.5874 5.9501 5.9581 6.1490 5.7466 5.7778 5.7948 5.8030 6.1658 0.9013 0.9214 0.9083 0.9046 0.8992 0.8985 0.9078 0.9015 0.8732 0.8632 0.8800 0.8462 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 -0.0595 -0.0611 -0.2023 -0.2018 -0.2015 -0.2017 -0.2715 -0.4548 0.0806 -0.0856 0.0474 -0.2603 -0.2770 -0.2128 0.4126 0.0499 0.0419 -0.1490 0.2534 0.2222 0.2052 0.1970 -0.1658 0.0987 0.0786 0.0917 0.0954 0.1008 0.1015 0.0922 0.0985 0.1268 0.1368 0.1200 0.1538 1.2673 1.2438 1.0981 1.0975 1.0873 1.0868 2.1055 2.0530 3.7665 3.8299 3.8214 3.8998 3.9147 3.8974 4.1744 4.2111 3.8191 3.6531 3.8944 3.8861 3.9704 3.9576 3.8648 1.0279 1.0396 1.0153 1.0004 1.0000 1.0003 1.0060 1.0010 1.0217 1.0113 1.0108 0.9982 1.2673 1.2438 1.0981 1.0975 1.0873 1.0868 2.1055 2.0530 3.7665 3.8299 3.8214 3.8998 3.9147 3.8974 4.1744 4.2111 3.8191 3.6531 3.8944 3.8861 3.9704 3.9576 3.8648 1.0279 1.0396 1.0153 1.0004 1.0000 1.0003 1.0060 1.0010 1.0217 1.0113 1.0108 0.9982 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1806 1.1562 1.0498 1.0404 1.0247 1.0179 1.1688 0.8607 1.9018 0.8915 0.9052 0.9480 0.9503 0.8791 1.0301 1.0014 1.0311 0.9994 0.9862 0.9881 0.9936 0.9944 0.9895 0.9870 1.8623 0.9482 0.9640 0.9797 0.9824 1.3146 1.3026 1.4409 1.4475 1.3840 1.3918 0.9645 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 -0.017601043 -2049.183773810297 -14.26783 14.48368 0.21585 -24.89034 23.85632 -1.03402 -20.22250 20.45708 0.23458 1.08204 2.75034