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:-1.2797,1.7237,.6099;-3.651,2.9953,-.4419;1.2947,.3858,1.7879;3.6317,-1.7168,-1.71;4.8536,.5895,-2.2702;2.4897,2.7019,1.1972;.3637,-1.8642,-.0805;-.5464,-2.1663,1.9499;-3.2535,-2.1523,.3295;-1.9034,-1.4958,.0921;-2.9881,-.7992,.8892;-3.3949,-3.3157,1.2775;-4.1205,-2.2707,-.8997;-3.6048,.4255,.3337;-.6606,-1.8827,.781;-2.9374,1.5605,.183;1.7045,-2.0029,.3978;2.4366,-.7351,.0685;2.1736,.4227,.785;3.3454,-.644,-.9721;3.9744,.5521,-1.2692;2.7891,1.6189,.4801;3.7018,1.696,-.5514;-1.7527,-1.1303,-.9168;-2.8079,-.7666,1.9609;-2.8503,-3.1781,2.2084;-4.4475,-3.4495,1.5326;-3.0489,-4.2404,.8132;-5.1762,-2.2827,-.6233;-3.9671,-1.4505,-1.6013;-3.9058,-3.2008,-1.4281;-4.6515,.4054,.0533;2.148,-2.8613,-.1015;1.7312,-2.1975,1.4689;4.1896,2.6311,-.7947; 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 2327.6078551275 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 1.351e-05 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.281 sec Total time needed 0.671 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:-1.2797,1.7237,.6099;-3.651,2.9953,-.4419;1.2947,.3858,1.7879;3.6317,-1.7168,-1.71;4.8536,.5895,-2.2702;2.4897,2.7019,1.1972;.3637,-1.8642,-.0805;-.5464,-2.1663,1.9499;-3.2535,-2.1523,.3295;-1.9034,-1.4958,.0921;-2.9881,-.7992,.8892;-3.3949,-3.3157,1.2775;-4.1205,-2.2707,-.8997;-3.6048,.4255,.3337;-.6606,-1.8827,.781;-2.9374,1.5605,.183;1.7045,-2.0029,.3978;2.4366,-.7351,.0685;2.1736,.4227,.785;3.3454,-.644,-.9721;3.9744,.5521,-1.2692;2.7891,1.6189,.4801;3.7018,1.696,-.5514;-1.7527,-1.1303,-.9168;-2.8079,-.7666,1.9609;-2.8503,-3.1781,2.2084;-4.4475,-3.4495,1.5326;-3.0489,-4.2404,.8132;-5.1762,-2.2827,-.6233;-3.9671,-1.4505,-1.6013;-3.9058,-3.2008,-1.4281;-4.6515,.4054,.0533;2.148,-2.8613,-.1015;1.7312,-2.1975,1.4689;4.1896,2.6311,-.7947; 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 "WATER" 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:-1.2797,1.7237,.6099;-3.651,2.9953,-.4419;1.2947,.3858,1.7879;3.6317,-1.7168,-1.71;4.8536,.5895,-2.2702;2.4897,2.7019,1.1972;.3637,-1.8642,-.0805;-.5464,-2.1663,1.9499;-3.2535,-2.1523,.3295;-1.9034,-1.4958,.0921;-2.9881,-.7992,.8892;-3.3949,-3.3157,1.2775;-4.1205,-2.2707,-.8997;-3.6048,.4255,.3337;-.6606,-1.8827,.781;-2.9374,1.5605,.183;1.7045,-2.0029,.3978;2.4366,-.7351,.0685;2.1736,.4227,.785;3.3454,-.644,-.9721;3.9744,.5521,-1.2692;2.7891,1.6189,.4801;3.7018,1.696,-.5514;-1.7527,-1.1303,-.9168;-2.8079,-.7666,1.9609;-2.8503,-3.1781,2.2084;-4.4475,-3.4495,1.5326;-3.0489,-4.2404,.8132;-5.1762,-2.2827,-.6233;-3.9671,-1.4505,-1.6013;-3.9058,-3.2008,-1.4281;-4.6515,.4054,.0533;2.148,-2.8613,-.1015;1.7312,-2.1975,1.4689;4.1896,2.6311,-.7947; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.5200 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! ( 0.0s) GEPOL surface points 2055 GEPOL Volume 2395.2386 GEPOL Surface-area 1289.9084 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2049.15254235 2327.60785513 -4376.76039748 -7452.13710129 3075.37670382 -0.02392682 -4092.71301365 2043.56047130 2.00273644 93.999951798431 93.999951798431 187.999903596862 -143.167693104089 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 -2765.6646 -2765.6516 -675.4188 -675.3689 -675.3256 -675.3058 -524.8826 -523.2112 -283.5493 -282.8103 -282.6577 -282.6284 -282.6187 -282.6109 -281.6093 -280.8293 -280.5050 -280.4545 -280.2963 -280.2636 -280.1335 -279.2377 -279.1820 -260.9331 -260.9199 -199.7729 -199.7625 -199.5324 -199.5200 -199.5136 -199.5095 -37.5046 -37.4673 -37.0867 -37.0574 -33.7292 -31.2815 -28.4665 -27.7628 -27.5209 -26.0311 -25.3063 -24.1934 -24.0303 -23.6101 -22.7966 -21.8911 -21.3443 -20.8263 -20.3199 -19.1498 -18.8518 -18.8039 -18.4295 -18.2270 -17.7765 -17.6110 -17.1274 -16.9971 -16.7677 -16.5229 -16.2468 -16.1147 -16.0162 -15.8253 -15.7662 -15.7068 -15.6524 -15.0354 -14.9387 -14.7222 -14.4857 -14.1713 -14.0467 -13.9729 -13.5761 -13.4656 -13.2225 -13.1654 -12.8881 -12.8318 -12.7637 -12.4539 -12.1222 -11.9432 -11.7581 -11.3456 -11.2206 -10.8031 -10.5529 -10.2637 -9.7573 -9.2179 -9.1596 0.9811 1.4542 1.8655 2.1960 2.4823 2.9199 3.3483 3.7130 4.1779 4.2939 4.4963 4.5106 4.7113 4.8510 4.9051 5.0999 5.3502 5.3872 5.4348 5.9289 6.0538 6.0961 6.3353 6.3791 6.6096 6.6844 6.8758 6.9627 7.1015 7.1804 7.4116 7.4803 7.5976 7.8561 8.0307 8.1496 8.2270 8.3729 8.6204 8.6390 8.7972 9.0248 9.1810 9.2706 9.4157 9.5737 9.6568 9.7908 9.8903 10.0057 10.1776 10.3884 10.3998 10.5492 10.7233 10.8559 11.0295 11.1771 11.2561 11.3780 11.4727 11.5123 11.7506 11.9272 11.9935 12.0690 12.1686 12.4001 12.4177 12.5519 12.7088 12.7192 12.9191 13.0518 13.1050 13.1900 13.2779 13.5729 13.7209 13.7550 13.9656 14.1093 14.1738 14.2602 14.3516 14.5335 14.6169 14.6627 14.7157 14.9025 15.1058 15.1325 15.2221 15.3469 15.4824 15.5459 15.5842 15.6661 15.7288 15.8462 16.1156 16.1668 16.4367 16.5465 16.6431 16.9008 17.0684 17.1720 17.2931 17.5158 17.6722 17.7470 17.9463 18.1416 18.4580 18.6059 18.8565 19.1472 19.3557 19.5894 19.6873 19.8864 20.0410 20.1773 20.4539 20.5353 20.6951 20.7199 20.8428 21.1455 21.2561 21.3826 21.7181 21.8257 21.9514 22.1857 22.3259 22.3717 22.7888 22.9887 23.1581 23.3663 23.4993 23.8250 23.9694 24.1179 24.3608 24.5638 24.6674 24.8591 25.1743 25.3305 25.5419 25.5820 25.8220 26.0467 26.3218 26.4360 26.6059 26.8955 27.0575 27.1881 27.4510 27.6319 27.7146 27.8329 28.1131 28.2223 28.2626 28.4533 28.6212 28.9440 29.0438 29.3508 29.4139 29.6382 29.8263 29.9230 30.0147 30.0448 30.2178 30.3387 30.4740 30.6762 30.8218 30.8358 31.2702 31.3775 31.6671 31.7998 31.9754 32.1245 32.4281 32.5187 32.7375 32.8261 32.9628 33.0910 33.6887 33.8689 34.0120 34.2232 34.3899 34.4793 34.6300 34.8847 35.0108 35.2365 35.5488 35.8440 35.9398 36.3049 36.5746 36.7140 36.8198 36.9158 37.1694 37.2360 37.4465 37.5930 37.9389 38.0594 38.3808 38.6546 38.7312 38.9758 39.3188 39.6025 39.7036 40.0039 40.1599 40.2782 40.4433 40.9153 41.0873 41.3116 41.7248 41.8805 41.9559 42.0272 42.4200 42.5163 42.6313 42.8105 42.9851 43.0312 43.1796 43.2382 43.3726 43.9309 44.0854 44.2541 44.3167 44.4433 44.7048 44.7980 44.9492 45.1089 45.2840 45.7658 45.8488 46.0322 46.3240 46.7444 47.0055 47.0644 47.4686 47.5980 47.7273 48.0969 48.5150 48.6864 48.9954 49.2926 49.6308 49.8939 50.2651 50.3401 50.6176 50.7018 51.1082 51.1980 51.2478 51.4833 51.6631 51.8686 52.1556 52.1683 52.3905 52.4379 52.6377 52.8773 53.2839 53.3583 53.6047 53.9343 54.4327 54.8241 54.8978 55.1323 55.3554 56.0149 56.1222 56.4323 56.5170 56.8516 56.9689 57.2163 57.3535 57.6263 57.8419 57.9690 58.2439 58.4393 58.6796 59.0807 59.2035 59.2678 59.4021 59.6392 59.7863 59.8977 60.1432 60.2863 60.4131 60.8866 61.0223 61.1489 61.6588 61.9567 62.1056 62.2991 62.4490 62.5283 62.7940 62.8500 63.0543 63.1243 63.3951 63.6578 63.8424 64.1742 64.3022 64.4110 64.5669 64.6690 64.8350 65.3121 65.5848 66.0820 66.5558 66.9881 67.0889 67.1062 67.4240 67.8612 68.3884 68.4946 68.8218 68.9509 69.1732 69.5494 69.6837 69.9305 70.2774 71.0665 71.1566 71.3110 71.4309 71.7109 71.8318 72.1231 72.3796 72.5464 72.9254 73.0670 73.5516 73.8067 73.8897 74.4099 74.7184 75.0426 75.6571 75.8305 75.8545 76.6540 76.8130 76.8997 77.1467 77.2838 77.6501 77.7535 77.8286 78.2364 78.5773 78.6512 78.8265 79.1199 79.2829 79.5259 79.6528 79.7829 80.0365 80.1699 80.4547 80.6822 80.7823 80.9451 81.0909 81.2172 81.3639 81.4927 81.6253 81.6938 81.8701 82.1292 82.2242 82.2893 82.4240 82.5263 82.6330 82.9688 83.0262 83.3158 83.5412 83.9464 84.0419 84.3121 84.3609 84.7557 84.8832 85.0425 85.2100 85.3059 85.3955 85.6238 85.8865 86.0401 86.2613 86.4246 86.5683 86.7735 86.8550 87.1540 87.4371 87.7367 88.0505 88.3046 88.5037 88.5743 88.7505 88.8690 89.0360 89.0618 89.2590 89.4458 89.6683 89.8169 90.1347 90.3426 90.4506 90.6747 90.7335 91.0287 91.1838 91.2634 91.5485 91.7115 91.7798 91.9146 92.1576 92.6149 92.7485 92.9876 93.1479 93.2503 93.5150 93.6253 93.9860 94.0493 94.1237 94.4531 94.5001 94.7397 94.8333 95.0082 95.1952 95.4330 95.7653 95.9188 96.0457 96.2096 96.3274 96.5231 96.5975 96.7786 97.0141 97.3828 97.6307 97.7206 97.8885 97.9951 98.1721 98.3609 98.5658 98.9748 99.1424 99.2892 99.4679 99.8497 99.8946 100.1564 100.5012 100.7134 101.0632 101.2041 101.5930 101.8145 102.0660 102.0866 102.1989 102.5943 102.7491 102.9220 103.2909 103.3792 103.6895 103.7472 104.1742 104.4029 104.6650 104.8973 105.1022 105.5236 105.7997 105.8927 106.0350 106.6087 106.8601 106.9660 107.1899 107.6335 108.2578 108.4373 108.6138 108.9148 109.3715 109.5178 109.7552 109.7819 110.2154 110.4130 110.8033 110.8447 111.1122 111.1431 111.4805 111.6443 111.9112 111.9934 112.6432 112.7905 112.8935 112.9524 113.3838 113.6225 113.6568 113.8556 114.0490 114.0703 114.6074 114.9169 115.2033 115.4156 115.5045 115.6079 115.7422 115.9931 116.0466 116.3050 116.5075 116.6731 116.9688 117.2026 117.3112 117.4024 117.5307 117.6560 117.8871 118.0659 118.2784 118.7719 118.8761 119.3700 119.4671 119.7155 119.7311 120.1079 120.5494 120.6174 120.8519 121.3218 121.6752 121.7625 122.1833 122.5280 122.5954 123.1687 123.5605 123.8381 124.0720 124.2754 124.8867 125.1492 125.3910 125.9727 126.1660 126.2405 126.8735 127.7495 127.8894 128.4780 128.6610 128.8919 129.4935 129.8818 130.4934 130.6403 131.4075 131.4798 131.7696 132.1972 132.4458 133.2512 133.3698 134.0074 134.2419 134.3109 134.5237 134.9747 135.3888 135.6336 136.0026 136.1404 137.2491 137.7405 137.8134 138.2620 138.4424 138.8016 139.0050 139.4016 139.8297 140.5027 140.8499 141.6375 142.4565 142.6845 142.9644 143.4876 143.6741 144.0155 144.2860 144.5017 144.6643 145.3491 145.6701 145.9395 147.0165 147.4004 147.9997 148.0934 148.5405 149.3409 149.6365 149.9952 150.2636 150.3405 150.8549 151.0712 151.4243 151.5091 152.2276 152.5013 153.0289 153.1914 153.6633 153.8134 153.9899 154.2816 154.3303 155.2097 156.2535 156.4230 156.5799 157.6133 157.9072 158.9507 159.5838 159.6546 160.1542 161.1680 161.6383 163.6474 164.1128 164.7109 168.7436 172.1639 172.9137 175.6406 178.0334 179.0469 182.6954 184.0803 186.3279 188.5222 188.9197 188.9386 189.0852 189.1904 189.3543 189.4752 189.4775 189.7046 191.2850 191.3418 192.4969 192.9916 193.1091 193.7040 193.9917 194.5757 195.7330 196.1154 197.4734 197.9633 198.0891 198.1553 200.7419 201.4116 201.9517 202.8989 204.3239 205.5285 206.6072 206.7827 206.8111 208.3352 213.3428 219.2072 221.3554 222.1857 222.8357 223.1466 223.5346 224.0280 225.9310 226.3493 228.2247 228.7252 229.0674 229.5701 229.9868 231.0451 233.1122 234.6413 235.6304 239.1384 239.5246 239.8925 241.8724 242.8182 243.4848 244.4013 246.7756 247.2408 247.8986 248.4446 250.4256 254.6150 294.6468 295.6507 296.0809 299.2979 309.1020 314.0111 607.6353 607.9007 625.7276 627.5030 628.4552 630.4661 630.9041 633.0282 634.6650 639.9586 640.5580 642.4528 647.7452 650.4671 650.8912 704.2085 710.7211 1199.5938 1210.5407 1558.1558 1561.9001 1565.4084 1567.7453 -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 -0.058876 -0.058122 -0.202417 -0.203115 -0.203880 -0.203651 -0.280075 -0.481939 0.142058 -0.141438 -0.033923 -0.275226 -0.278277 -0.225160 0.414537 0.088361 0.073481 -0.124505 0.218411 0.228497 0.196019 0.211892 -0.159240 0.113890 0.112352 0.091810 0.096814 0.101496 0.101858 0.094015 0.099408 0.142624 0.116472 0.129610 0.156240 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 17.0589 17.0581 9.2024 9.2031 9.2039 9.2037 8.2801 8.4819 5.8579 6.1414 6.0339 6.2752 6.2783 6.2252 5.5855 5.9116 5.9265 6.1245 5.7816 5.7715 5.8040 5.7881 6.1592 0.8861 0.8876 0.9082 0.9032 0.8985 0.8981 0.9060 0.9006 0.8574 0.8835 0.8704 0.8438 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 -0.0589 -0.0581 -0.2024 -0.2031 -0.2039 -0.2037 -0.2801 -0.4819 0.1421 -0.1414 -0.0339 -0.2752 -0.2783 -0.2252 0.4145 0.0884 0.0735 -0.1245 0.2184 0.2285 0.1960 0.2119 -0.1592 0.1139 0.1124 0.0918 0.0968 0.1015 0.1019 0.0940 0.0994 0.1426 0.1165 0.1296 0.1562 1.2928 1.2483 1.0968 1.0991 1.0840 1.0851 2.1142 2.0205 3.7060 3.8322 3.8774 3.8906 3.9143 3.9198 4.1446 4.1755 3.8035 3.6312 3.8458 3.9375 3.9497 3.9686 3.8625 1.0265 1.0236 1.0188 1.0011 0.9986 0.9994 0.9991 1.0026 1.0074 1.0085 1.0213 0.9971 1.2928 1.2483 1.0968 1.0991 1.0840 1.0851 2.1142 2.0205 3.7060 3.8322 3.8774 3.8906 3.9143 3.9198 4.1446 4.1755 3.8035 3.6312 3.8458 3.9375 3.9497 3.9686 3.8625 1.0265 1.0236 1.0188 1.0011 0.9986 0.9994 0.9991 1.0026 1.0074 1.0085 1.0213 0.9971 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1892 1.1438 1.0330 1.0553 1.0140 1.0272 1.1670 0.8514 1.8747 0.8584 0.9529 0.9418 0.9286 0.9057 1.0156 1.0118 0.9905 1.0006 0.9869 0.9893 0.9938 0.9950 0.9876 0.9894 1.8703 0.9690 0.9560 0.9824 0.9880 1.2948 1.3253 1.4354 1.4480 1.3882 1.3878 0.9628 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 -0.018614174 -2049.171156521794 -27.74519 27.25471 -0.49047 -28.71741 28.10163 -0.61579 2.57366 -3.44860 -0.87494 1.17698 2.99164