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:-2.6864,-2.2976,1.5442;-4.5908,-.369,2.5326;4.0994,.9748,-1.9235;1.0196,-1.0206,1.0311;2.2903,.0948,3.0951;5.3922,2.0389,.1506;.3876,-.4802,-1.602;.5984,1.722,-1.8994;-2.5954,.108,-2.289;-1.5541,.8391,-1.4676;-2.3453,-.3098,-.8678;-2.1836,-.8423,-3.3859;-3.8294,.9036,-2.6375;-3.2813,-.0196,.223;-.0972,.7541,-1.6883;-3.4865,-.7948,1.2806;1.7973,-.6594,-1.6852;2.514,-.0474,-.5137;3.6386,.7416,-.6932;2.088,-.2588,.7903;2.7494,.311,1.8618;4.3111,1.2936,.3813;3.8724,1.0887,1.6717;-1.8529,1.8359,-1.1633;-1.7977,-1.2385,-.7675;-3.0359,-1.4617,-3.6694;-1.8681,-.2919,-4.2741;-1.3774,-1.5133,-3.0985;-4.0829,1.6501,-1.8865;-3.6793,1.4293,-3.5818;-4.688,.2413,-2.7594;-3.8412,.907,.1819;2.1785,-.2684,-2.6275;1.9428,-1.7385,-1.6947;4.3935,1.5248,2.514; 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 2287.0060990657 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 1.330e-05 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.276 sec Total time needed 0.663 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:-2.6864,-2.2976,1.5442;-4.5908,-.369,2.5326;4.0994,.9748,-1.9235;1.0196,-1.0206,1.0311;2.2903,.0948,3.0951;5.3922,2.0389,.1506;.3876,-.4802,-1.602;.5984,1.722,-1.8994;-2.5954,.108,-2.289;-1.5541,.8391,-1.4676;-2.3453,-.3098,-.8678;-2.1836,-.8423,-3.3859;-3.8294,.9036,-2.6375;-3.2813,-.0196,.223;-.0972,.7541,-1.6883;-3.4865,-.7948,1.2806;1.7973,-.6594,-1.6852;2.514,-.0474,-.5137;3.6386,.7416,-.6932;2.088,-.2588,.7903;2.7494,.311,1.8618;4.3111,1.2936,.3813;3.8724,1.0887,1.6717;-1.8529,1.836,-1.1633;-1.7977,-1.2385,-.7675;-3.0359,-1.4617,-3.6694;-1.8681,-.2919,-4.2741;-1.3774,-1.5133,-3.0985;-4.0829,1.6501,-1.8865;-3.6793,1.4293,-3.5818;-4.688,.2413,-2.7594;-3.8412,.907,.1819;2.1785,-.2684,-2.6275;1.9428,-1.7385,-1.6947;4.3935,1.5248,2.514; 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:-2.6864,-2.2976,1.5442;-4.5908,-.369,2.5326;4.0994,.9748,-1.9235;1.0196,-1.0206,1.0311;2.2903,.0948,3.0951;5.3922,2.0389,.1506;.3876,-.4802,-1.602;.5984,1.722,-1.8994;-2.5954,.108,-2.289;-1.5541,.8391,-1.4676;-2.3453,-.3098,-.8678;-2.1836,-.8423,-3.3859;-3.8294,.9036,-2.6375;-3.2813,-.0196,.223;-.0972,.7541,-1.6883;-3.4865,-.7948,1.2806;1.7973,-.6594,-1.6852;2.514,-.0474,-.5137;3.6386,.7416,-.6932;2.088,-.2588,.7903;2.7494,.311,1.8618;4.3111,1.2936,.3813;3.8724,1.0887,1.6717;-1.8529,1.8359,-1.1633;-1.7977,-1.2385,-.7675;-3.0359,-1.4617,-3.6694;-1.8681,-.2919,-4.2741;-1.3774,-1.5133,-3.0985;-4.0829,1.6501,-1.8865;-3.6793,1.4293,-3.5818;-4.688,.2413,-2.7594;-3.8412,.907,.1819;2.1785,-.2684,-2.6275;1.9428,-1.7385,-1.6947;4.3935,1.5248,2.514; 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 2041 GEPOL Volume 2416.1994 GEPOL Surface-area 1341.1468 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2049.15351095 2287.00609907 -4336.15961001 -7370.69587812 3034.53626811 -0.02708017 -4092.69484087 2043.54132992 2.00274630 94.000083549906 94.000083549906 188.000167099812 -143.167297152540 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 -2765.6485 -2765.6059 -675.3531 -675.3415 -675.2954 -675.2924 -524.9490 -523.2600 -283.5882 -282.7565 -282.6184 -282.6174 -282.5982 -282.5970 -281.6925 -280.8732 -280.5568 -280.4655 -280.3481 -280.2808 -280.2302 -279.2488 -279.2269 -260.9167 -260.8739 -199.7577 -199.7167 -199.5123 -199.5063 -199.4672 -199.4638 -37.4584 -37.4370 -37.0420 -37.0289 -33.9209 -31.3019 -28.4016 -27.7520 -27.5733 -25.9905 -25.2520 -24.1594 -24.0851 -23.6038 -22.8090 -21.9116 -21.3218 -20.8009 -20.5448 -19.2232 -18.8606 -18.8130 -18.5665 -18.0844 -17.8967 -17.5379 -17.1280 -16.7959 -16.7218 -16.4791 -16.4205 -16.1412 -15.9077 -15.8484 -15.7149 -15.6636 -15.6315 -14.9300 -14.9061 -14.6496 -14.5451 -14.2033 -14.1085 -14.0712 -13.6908 -13.4090 -13.2904 -13.1729 -12.9368 -12.7858 -12.6668 -12.5303 -12.0569 -11.7435 -11.7379 -11.5449 -11.3634 -11.1939 -10.8365 -10.2109 -9.6864 -9.1745 -8.8159 1.0848 1.4581 1.8696 2.2811 2.5100 2.8251 3.2633 3.6311 4.0546 4.2723 4.5222 4.6580 4.7355 4.8241 4.9541 5.1421 5.1774 5.2641 5.6780 5.8563 5.8926 6.1538 6.3005 6.4778 6.6214 6.7208 6.8342 6.9195 7.1213 7.2647 7.4424 7.5099 7.7492 7.9036 8.0266 8.0826 8.2420 8.3152 8.5444 8.5534 8.9356 9.0315 9.2362 9.3422 9.4943 9.5959 9.6592 9.9579 10.0597 10.1515 10.2610 10.3900 10.5937 10.6222 10.7911 10.9261 11.0850 11.1183 11.3395 11.4882 11.5740 11.6905 11.7429 11.9190 11.9678 12.0786 12.1785 12.3098 12.4519 12.5328 12.6446 12.7682 12.7977 12.8945 12.9476 12.9951 13.2574 13.2764 13.5034 13.6814 13.7905 13.9393 14.0347 14.1756 14.3283 14.4081 14.5142 14.6228 14.7228 14.7982 14.9181 15.1188 15.1429 15.2321 15.4557 15.5910 15.6990 15.7773 15.8204 15.9888 16.2146 16.2734 16.5410 16.6130 16.6642 16.7234 16.7892 17.0914 17.2300 17.3475 17.7661 17.8548 17.9869 18.3638 18.4053 18.5594 18.8044 18.9556 19.3544 19.5173 19.7762 19.9150 19.9718 20.0282 20.2087 20.3453 20.5723 20.9546 20.9902 21.0771 21.2370 21.4238 21.4884 21.7050 21.9093 22.0178 22.3290 22.5351 22.6063 22.8058 23.0138 23.3007 23.5682 23.6603 23.8219 23.9946 24.0753 24.3159 24.4993 24.6720 24.8914 25.1343 25.2321 25.3441 25.4653 25.9601 26.2917 26.4230 26.4515 26.6463 26.9561 27.2253 27.3255 27.5522 27.5943 27.7836 28.0166 28.1718 28.3345 28.3699 28.4888 28.8701 28.9938 29.1327 29.2366 29.4278 29.6920 29.8366 30.0730 30.2104 30.3469 30.4961 30.5803 30.7345 30.9713 31.0963 31.3212 31.6423 31.8672 31.9622 32.1493 32.3497 32.5333 32.6288 32.7331 33.2177 33.3210 33.6100 33.8018 33.9055 33.9713 34.2322 34.2677 34.7237 34.9811 35.1256 35.1668 35.4684 35.6811 35.7415 35.8760 36.1702 36.4612 36.6059 36.7700 36.8388 37.0190 37.2108 37.4750 37.6859 37.8997 38.0529 38.5481 38.6936 38.8575 39.1171 39.3044 39.5379 39.6450 40.0169 40.1301 40.5421 40.6988 40.8152 41.0561 41.2140 41.5318 41.7722 41.8805 42.1063 42.2653 42.4411 42.6885 42.8095 43.0189 43.1606 43.2192 43.4961 43.7792 44.1142 44.1772 44.2927 44.4792 44.5852 44.7430 44.7797 44.8427 45.1858 45.5630 45.6320 46.0463 46.2907 46.5215 46.7673 46.8722 47.0359 47.2054 47.9182 48.0143 48.3409 48.6105 48.8098 48.9609 49.0799 49.4806 49.6862 50.2254 50.3866 50.6343 50.7369 50.8200 50.9095 51.0171 51.2639 51.4169 51.6691 51.8190 51.8979 52.1313 52.4155 52.4720 52.6575 52.7565 53.0458 53.4332 53.8382 54.2342 54.3581 54.7062 55.0072 55.5511 55.8801 56.1854 56.3915 56.5654 56.5852 56.8468 57.1215 57.2023 57.7687 58.0768 58.0965 58.4941 58.5857 58.8209 58.8638 59.0727 59.1619 59.2855 59.4422 59.5019 59.8139 60.0924 60.3300 60.4570 60.5573 61.0908 61.3551 61.7712 61.8502 62.0673 62.1748 62.3302 62.4218 62.4871 62.7594 62.9987 63.1522 63.2489 63.4534 63.8266 63.9834 64.1915 64.2726 64.3905 64.5799 65.0060 65.4380 65.7571 65.9239 66.0998 66.4160 66.6789 66.8179 67.4191 67.6658 68.3749 68.4307 68.8367 68.9219 69.1224 69.7748 70.0409 70.1497 70.5569 70.8428 71.1253 71.3182 71.5796 72.0138 72.1049 72.5766 72.7547 72.9878 73.2700 73.3798 73.8453 73.9964 74.1523 74.5531 74.7851 75.1103 75.2875 75.9375 76.0610 76.4525 76.5131 76.7172 77.2753 77.4489 77.5739 77.7371 77.8635 78.0344 78.3781 78.7868 78.8209 78.9757 79.2452 79.5033 79.7489 79.7925 79.9383 80.0978 80.2493 80.4432 80.7060 80.7289 80.9489 81.0509 81.1889 81.3364 81.5854 81.6087 81.7588 81.9803 82.0681 82.1971 82.4548 82.5985 82.7902 83.0630 83.1793 83.3769 83.4963 83.5348 83.6971 84.0303 84.2954 84.6134 84.7746 84.8746 85.1151 85.2398 85.3276 85.4799 85.7010 86.0158 86.2381 86.4183 86.6204 86.6729 86.9810 87.1888 87.2138 87.3870 87.7049 88.1264 88.1505 88.2940 88.6826 88.8355 89.0288 89.1127 89.3048 89.4717 89.6309 90.0324 90.0648 90.2259 90.4006 90.6013 90.7659 91.1767 91.2611 91.4993 91.7286 91.7621 91.8201 91.8679 92.3025 92.5738 92.6982 92.9937 93.1199 93.4119 93.5260 93.6901 93.8057 93.9405 94.2443 94.3518 94.3873 94.6340 94.7764 95.0581 95.1688 95.3064 95.4612 95.6528 95.8726 96.0310 96.1836 96.3973 96.4986 96.6296 97.0002 97.3642 97.5572 97.7973 97.9606 98.0919 98.2068 98.5549 98.7553 98.9868 99.0958 99.2316 99.5067 99.7442 100.2399 100.6096 100.7085 101.0308 101.1043 101.2702 101.3940 101.4619 101.9232 102.0330 102.3042 102.4379 102.6263 103.0789 103.4094 103.5169 103.7635 103.8562 104.0850 104.2073 104.5568 104.7930 105.0473 105.3329 105.4796 105.6059 106.1113 106.6101 107.0591 107.1622 107.3272 107.8177 108.2289 108.3691 108.7338 109.0814 109.3505 109.5229 109.7275 109.7793 109.9526 110.3268 110.5379 110.8340 110.8843 111.1959 111.2468 111.4711 111.7485 111.8593 112.4684 112.5262 112.7903 112.8158 113.1521 113.3204 113.4785 113.7037 113.8044 114.2113 114.4836 114.8256 115.0945 115.1123 115.3073 115.5381 115.6484 116.1008 116.2531 116.4400 116.6789 116.9539 116.9893 117.2177 117.3465 117.5843 117.6870 117.9359 118.2230 118.5068 118.5879 118.7216 118.9094 119.1562 119.2798 119.8045 120.2905 120.4739 120.8163 121.2021 121.3310 121.6446 121.7493 122.0068 122.1715 122.4950 122.7331 123.0210 123.4902 123.9246 124.2919 124.4300 125.1788 125.5914 125.8101 125.8547 126.1301 126.6936 126.8183 127.7751 128.0415 128.1394 128.9201 129.2886 129.6447 129.9406 130.3263 130.7878 131.0000 131.4751 131.5564 132.0243 132.1224 132.8813 133.1298 133.3552 134.0552 134.2550 134.5687 134.7998 135.3759 135.8117 136.3961 136.7129 137.2645 137.5478 137.9765 138.1387 138.6186 139.0606 139.2894 139.6456 139.8011 140.5886 141.0813 141.7469 141.9685 142.1954 142.9695 143.2210 143.6747 143.8595 144.0830 144.5208 144.8538 145.2088 145.7603 145.9379 146.8194 147.4910 148.1720 148.2970 148.7087 148.7675 149.7324 149.9593 150.2504 150.9562 151.2021 151.6777 151.8145 152.0910 152.2069 152.5418 152.9042 153.5407 153.8609 154.2265 154.2688 154.5980 155.0303 155.9607 156.4690 156.9770 157.8394 158.1465 158.8565 159.4124 159.6868 160.2012 160.8618 161.8475 163.5789 164.0406 164.4239 166.2917 168.8065 172.4109 172.9175 175.8273 177.2107 179.8482 181.5974 186.4794 187.3002 187.8701 188.9359 189.0244 189.1770 189.2199 189.4332 189.4918 189.5073 189.7156 191.2836 191.3342 192.9646 193.0731 193.1578 193.4660 193.7127 194.0940 195.9165 196.0987 197.4577 197.9649 198.0724 198.4086 200.7412 201.4029 201.9309 202.9107 205.3711 205.5047 206.7055 206.7944 207.3384 208.3239 213.3188 219.1149 221.3357 221.7057 222.4197 222.9235 223.0284 223.5390 225.8260 226.0346 227.9479 228.7368 229.0706 229.3008 229.9286 230.9587 233.1157 234.5857 235.3713 239.0396 239.5098 239.6123 241.7254 242.6659 243.5323 244.4668 246.8176 247.2839 247.9923 248.4711 250.4204 254.5434 294.5677 294.9965 295.7867 297.3621 308.5999 313.3777 609.2418 609.3640 625.2582 627.4554 628.3676 629.5633 630.8747 633.2053 635.6417 639.4072 640.7286 643.4848 647.3483 650.2994 650.6363 702.0730 708.0145 1198.8954 1209.7109 1558.0740 1561.3051 1565.2788 1567.3764 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 -0.059763 -0.062703 -0.204549 -0.202766 -0.204487 -0.204361 -0.275859 -0.481388 0.076662 -0.080371 0.048033 -0.260316 -0.273914 -0.213462 0.427761 0.045412 0.052788 -0.112347 0.238981 0.212064 0.192320 0.199020 -0.172323 0.099965 0.079968 0.097448 0.101470 0.093850 0.092943 0.098649 0.100726 0.131891 0.127380 0.135044 0.156234 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 17.0598 17.0627 9.2045 9.2028 9.2045 9.2044 8.2759 8.4814 5.9233 6.0804 5.9520 6.2603 6.2739 6.2135 5.5722 5.9546 5.9472 6.1123 5.7610 5.7879 5.8077 5.8010 6.1723 0.9000 0.9200 0.9026 0.8985 0.9062 0.9071 0.9014 0.8993 0.8681 0.8726 0.8650 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 -0.0598 -0.0627 -0.2045 -0.2028 -0.2045 -0.2044 -0.2759 -0.4814 0.0767 -0.0804 0.0480 -0.2603 -0.2739 -0.2135 0.4278 0.0454 0.0528 -0.1123 0.2390 0.2121 0.1923 0.1990 -0.1723 0.1000 0.0800 0.0974 0.1015 0.0938 0.0929 0.0986 0.1007 0.1319 0.1274 0.1350 0.1562 1.2651 1.2425 1.0933 1.0939 1.0846 1.0838 2.1188 2.0247 3.7753 3.8227 3.8132 3.9026 3.9125 3.8968 4.1470 4.2083 3.8485 3.5658 3.9054 3.9229 3.9657 3.9568 3.8691 1.0284 1.0474 0.9999 1.0001 1.0135 1.0056 1.0007 1.0008 1.0192 1.0141 0.9951 0.9976 1.2651 1.2425 1.0933 1.0939 1.0846 1.0838 2.1188 2.0247 3.7753 3.8227 3.8132 3.9026 3.9125 3.8968 4.1470 4.2083 3.8485 3.5658 3.9054 3.9229 3.9657 3.9568 3.8691 1.0284 1.0474 0.9999 1.0001 1.0135 1.0056 1.0007 1.0008 1.0192 1.0141 0.9951 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1775 1.1572 1.0447 1.0489 1.0196 1.0146 1.1640 0.8934 1.8658 0.8868 0.9017 0.9517 0.9527 0.8813 1.0279 1.0030 1.0318 0.9982 0.9880 0.9937 0.9844 0.9888 0.9871 0.9945 1.8614 0.9487 0.9177 1.0108 0.9661 1.3208 1.2977 1.4383 1.4524 1.3907 1.3871 0.9646 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 -0.017757079 -2049.171268024817 -18.72351 18.34142 -0.38209 2.62770 -3.23218 -0.60448 -29.14454 28.22894 -0.91560 1.16177 2.95300