Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.6587,.8273,-3.064;-2.8812,3.4995,1.3988;2.7345,-.3574,1.5113;4.0337,-1.2399,.0335;4.8564,1.1895,.9324;2.9794,2.0969,.2823;2.1179,-.3052,-.6375;-1.5109,-2.7135,-.1542;-.818,-3.4872,.688;-2.7341,-2.8123,1.6409;-.0209,-1.0802,-1.2963;-.9681,-2.282,-1.4196;1.2896,-1.4766,-.6363;-.7136,.0797,-.6255;-1.4872,.9883,-1.3453;-.6643,.2591,.7551;3.1376,-.2375,.2206;-2.1572,2.0414,-.7414;-1.3244,1.2955,1.3916;-2.6364,-2.3091,.4342;-2.0614,2.1862,.6308;3.8539,1.0982,.0299;-1.593,-3.5172,1.7417;.2211,-.8055,-2.3257;-1.8056,-2.0243,-2.0659;-.4556,-3.1241,-1.8825;1.1509,-1.86,.3746;1.7631,-2.2628,-1.2273;-.0997,-.4266,1.3725;-2.7414,2.7318,-1.3334;-1.259,1.4019,2.465;-3.3581,-1.6728,-.0535;4.2564,1.2073,-.977;-1.3252,-4.0834,2.6198; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2379.2434796649 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.456e-06 Time for diagonalization 0.295 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.463 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.6587,.8273,-3.064;-2.8812,3.4995,1.3988;2.7345,-.3574,1.5113;4.0337,-1.2399,.0335;4.8564,1.1895,.9324;2.9794,2.0969,.2823;2.118,-.3052,-.6375;-1.5109,-2.7135,-.1542;-.818,-3.4872,.688;-2.7341,-2.8123,1.6409;-.0209,-1.0802,-1.2963;-.9681,-2.282,-1.4196;1.2896,-1.4766,-.6363;-.7136,.0797,-.6255;-1.4872,.9883,-1.3453;-.6643,.2591,.7551;3.1376,-.2375,.2206;-2.1572,2.0414,-.7414;-1.3244,1.2955,1.3916;-2.6364,-2.3091,.4342;-2.0614,2.1862,.6308;3.8539,1.0982,.0299;-1.593,-3.5172,1.7417;.2211,-.8055,-2.3257;-1.8056,-2.0243,-2.0659;-.4556,-3.1241,-1.8825;1.1509,-1.86,.3746;1.7631,-2.2628,-1.2273;-.0997,-.4266,1.3725;-2.7414,2.7318,-1.3334;-1.259,1.4019,2.465;-3.3581,-1.6728,-.0535;4.2564,1.2073,-.977;-1.3252,-4.0834,2.6198; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34nClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:-1.6587,.8273,-3.064;-2.8812,3.4995,1.3988;2.7345,-.3574,1.5113;4.0337,-1.2399,.0335;4.8564,1.1895,.9324;2.9794,2.0969,.2823;2.1179,-.3052,-.6375;-1.5109,-2.7135,-.1542;-.818,-3.4872,.688;-2.7341,-2.8123,1.6409;-.0209,-1.0802,-1.2963;-.9681,-2.282,-1.4196;1.2896,-1.4766,-.6363;-.7136,.0797,-.6255;-1.4872,.9883,-1.3453;-.6643,.2591,.7551;3.1376,-.2375,.2206;-2.1572,2.0414,-.7414;-1.3244,1.2955,1.3916;-2.6364,-2.3091,.4342;-2.0614,2.1862,.6308;3.8539,1.0982,.0299;-1.593,-3.5172,1.7417;.2211,-.8055,-2.3257;-1.8056,-2.0243,-2.0659;-.4556,-3.1241,-1.8825;1.1509,-1.86,.3746;1.7631,-2.2628,-1.2273;-.0997,-.4266,1.3725;-2.7414,2.7318,-1.3334;-1.259,1.4019,2.465;-3.3581,-1.6728,-.0535;4.2564,1.2073,-.977;-1.3252,-4.0834,2.6198; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1324 GEPOL Volume 2548.8002 GEPOL Surface-area 1219.1325 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.43291047 2379.24347966 -4440.67639014 -7570.36315247 3129.68676233 -0.03053136 -4117.31104719 2055.87813672 2.00270190 93.999918452510 93.999918452510 187.999836905020 -143.924603851405 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5368 -2765.4582 -675.2815 -675.2666 -675.2097 -675.1846 -524.8690 -394.9770 -393.2631 -392.3863 -285.9768 -284.5190 -281.8172 -281.7279 -281.4853 -281.4637 -281.0959 -280.9393 -280.5760 -280.4821 -280.3408 -280.2156 -280.1591 -260.8381 -260.7587 -199.6731 -199.5937 -199.4433 -199.4339 -199.3633 -199.3553 -38.5461 -37.8228 -36.4644 -36.3020 -33.1960 -33.0412 -28.3928 -28.1692 -27.3077 -26.6075 -26.0192 -25.4764 -24.4155 -23.7277 -23.1805 -22.6189 -21.1484 -20.7793 -20.2673 -20.0267 -19.5032 -19.3110 -19.1840 -18.9283 -18.7215 -18.0339 -18.0104 -17.7464 -16.9416 -16.7366 -16.4195 -15.9197 -15.8366 -15.6842 -15.5064 -15.2072 -15.0918 -14.9084 -14.7640 -14.6023 -14.4761 -14.3756 -14.3144 -14.1581 -14.1214 -13.9266 -13.7631 -13.5319 -13.0040 -12.8180 -12.6140 -12.2782 -12.1246 -11.8983 -11.6253 -11.5542 -11.4139 -11.2223 -10.7352 -10.7087 -9.9479 -9.5256 -9.1160 1.1307 1.1499 2.1303 2.5200 3.2846 3.4759 3.7607 3.8917 4.0011 4.2052 4.3882 4.6639 4.7376 4.9882 5.0904 5.1766 5.3052 5.3250 5.3948 5.7252 5.8066 6.0699 6.1371 6.3517 6.4709 6.6771 6.8691 7.2425 7.3475 7.3894 7.5171 7.6846 7.8476 7.9356 8.2527 8.3589 8.4864 8.6492 8.7836 8.8427 8.9407 9.1259 9.2034 9.2851 9.5813 9.6361 9.8526 9.9941 10.0126 10.1979 10.2991 10.4296 10.5308 10.6468 10.8813 10.9302 11.0091 11.0660 11.1812 11.3134 11.4310 11.6461 11.8745 11.9380 12.1336 12.1494 12.2696 12.4288 12.4942 12.5715 12.8254 12.9753 13.0249 13.2802 13.3447 13.4474 13.7679 13.8751 13.9747 14.0178 14.1127 14.3105 14.3395 14.4662 14.5345 14.6445 14.7221 14.8694 15.0646 15.2100 15.3168 15.4235 15.5355 15.6050 15.8116 15.8725 16.0961 16.3013 16.4076 16.5363 16.8669 16.9436 17.1653 17.3277 17.4192 17.6544 17.9215 18.0963 18.2506 18.2891 18.3698 18.5231 18.6241 18.8546 19.0284 19.1040 19.5120 19.6950 19.9583 20.1440 20.2985 20.4168 20.6090 20.7734 21.0051 21.2408 21.2749 21.4533 21.6630 21.7762 22.0059 22.1390 22.2241 22.4225 22.7130 22.7333 22.8732 22.9916 23.2233 23.4486 23.5216 23.6834 23.7945 24.0572 24.2403 24.4250 24.5526 24.7756 24.8921 24.9957 25.1618 25.5716 25.7319 25.9087 26.0693 26.3474 26.6773 26.8520 26.9313 27.2648 27.3794 27.5824 27.9526 28.1894 28.3037 28.4615 28.5927 28.6438 28.9224 29.1191 29.1260 29.5059 29.6325 29.7755 29.8553 30.0121 30.2529 30.5001 30.6899 30.9990 31.0645 31.3205 31.4513 31.5861 32.0285 32.1910 32.3387 32.4830 32.7211 32.8521 32.9908 33.1216 33.4404 33.6929 33.8828 34.3402 34.4476 34.7876 35.0181 35.2277 35.4737 35.9709 36.1119 36.3311 36.5797 36.6454 36.8804 36.9875 37.0372 37.3583 37.5885 37.6672 37.8401 37.9948 38.1158 38.3331 38.7891 38.8661 39.0534 39.2751 39.3425 39.6140 39.9022 40.0912 40.3821 40.4732 40.6534 40.8216 41.0843 41.1671 41.7903 41.8519 42.1829 42.2482 42.6221 42.7016 42.9356 43.0581 43.3663 43.4132 43.6527 43.8915 44.1109 44.1903 44.4526 44.8634 44.9936 45.0569 45.2634 45.6809 45.7310 46.0104 46.1674 46.5720 46.7320 46.8281 47.1042 47.4140 47.5035 48.1746 48.4550 48.7720 48.8663 49.0642 49.1878 49.4652 49.8373 49.9992 50.1778 50.5123 50.6896 50.8707 51.0840 51.4585 51.5674 51.6361 51.7852 52.0818 52.2041 52.2419 52.3623 52.4525 52.7709 53.1144 53.1420 53.3225 53.5420 53.7493 54.2030 54.3324 54.4444 54.7501 55.0694 55.2654 55.5172 55.6465 55.7479 56.3996 56.5091 56.5857 56.9711 57.2442 57.4055 57.9071 58.0392 58.1550 58.2858 58.5055 58.5986 58.7981 59.1140 59.3054 59.4004 59.5620 59.7714 60.0169 60.1750 60.6518 60.7540 60.9713 61.0597 61.4793 61.6777 62.1568 62.4219 62.5986 62.7664 63.0377 63.1545 63.6525 63.7489 63.9309 64.0607 64.4165 64.6843 64.8052 65.0202 65.2807 65.3784 65.5902 65.8608 65.8946 66.0569 66.1701 66.3368 66.5860 66.6836 66.9533 67.2665 67.3700 68.0513 68.1859 68.3747 68.7150 68.9752 69.0419 69.8135 69.9403 70.1154 70.2457 70.6803 70.8431 71.5104 71.7351 71.9232 72.2465 72.5071 72.9208 73.0380 73.9498 74.2430 74.5544 74.6466 74.8399 74.9962 75.2908 75.8748 75.9896 76.1674 76.6158 76.9340 77.4638 77.9531 78.1075 78.2828 78.3617 78.6247 78.6501 79.6661 79.9102 79.9334 80.0798 80.2069 80.4565 80.6031 80.9660 81.1569 81.2558 81.5316 81.6375 81.7587 81.8792 82.2134 82.4357 82.5989 82.8134 82.9010 83.0298 83.1595 83.3570 83.4904 83.8239 83.9149 84.1937 84.3130 84.4605 84.7983 84.9882 85.2002 85.2573 85.5433 85.6508 85.7086 85.8912 86.1010 86.3610 86.5272 86.7452 86.8550 86.9260 87.3270 87.6998 87.7730 87.8287 87.9599 88.2348 88.5213 88.7479 88.7833 89.0927 89.2165 89.3638 89.4848 89.6331 89.7488 89.8326 90.1661 90.3155 90.4701 90.5041 90.8574 90.9701 91.1472 91.3049 91.5316 91.6376 91.9427 92.1050 92.3416 92.6540 92.9188 93.2214 93.3771 93.4522 93.6451 94.0614 94.2038 94.4988 94.6491 94.8991 95.0306 95.0835 95.6819 95.7856 95.9897 96.1399 96.3871 96.5385 96.7724 97.0302 97.2590 97.5150 97.7691 98.0512 98.0962 98.5169 98.7624 98.9431 99.1623 99.6224 99.8084 99.8288 99.9327 100.1321 100.4105 100.8254 101.1260 101.2044 101.2891 101.5245 101.6402 101.9177 102.3047 102.5949 102.8272 103.1670 103.3047 103.5774 103.7225 103.8484 104.2112 104.4446 104.7073 104.8141 105.1331 105.2792 105.3108 105.6158 105.9926 106.1381 106.5295 106.5506 106.7145 107.1626 107.2074 107.4038 107.6263 107.8805 107.9652 108.2607 108.4635 108.8265 109.0523 109.1512 109.1871 109.8041 109.8304 110.1939 110.4369 110.6730 110.9083 111.1848 111.2896 111.4672 111.7831 112.0038 112.2753 112.4247 112.6761 112.8376 113.0180 113.1697 113.2526 113.6147 113.9825 114.1658 114.2793 114.6589 114.7388 114.9200 115.2118 115.6787 115.8405 116.1513 116.4371 116.6158 116.9792 117.1065 117.6817 117.7688 117.8958 118.3248 118.3609 118.5274 118.5770 118.9378 119.2615 119.7785 120.0319 120.1031 120.6990 120.9079 121.3533 121.7436 121.8799 122.2834 122.5192 122.9030 122.9933 123.4144 123.5400 124.2181 124.4126 125.1479 125.8556 126.3666 126.5667 126.6904 127.6175 127.8134 128.1266 128.4690 129.2910 129.6133 130.0018 130.3559 130.4998 131.2359 131.6680 131.8451 132.1774 132.2470 132.6851 133.0314 133.3187 133.9534 134.0681 134.1777 134.3795 134.6239 134.8545 135.0324 135.2641 135.7678 135.9447 136.2999 136.4414 136.8084 137.1797 137.5108 137.8096 137.9563 138.6644 138.7413 139.0420 139.2005 140.2895 140.4242 140.9794 141.8448 142.0644 142.3389 142.8041 142.9248 143.3719 143.5546 143.6761 143.7491 144.4761 144.8432 145.3315 145.5332 146.0637 146.7779 147.0528 147.4150 147.5435 148.0991 148.6678 148.7292 149.3398 149.7311 150.0979 150.3685 150.6669 151.0373 151.1971 151.9240 152.3966 153.0275 153.1147 153.6645 154.1912 154.2553 154.7692 155.3944 155.5811 156.0648 156.4026 156.7175 156.9542 157.3025 158.6623 159.0968 159.7263 159.7955 160.1237 160.4711 161.5331 162.0505 162.8476 165.1367 166.7195 167.4750 168.0643 170.9447 172.3163 172.8736 174.1361 175.0163 175.8316 182.9683 185.1055 186.5736 188.6756 188.7995 188.8826 188.9720 189.0433 189.1257 189.2413 189.3732 189.5897 189.9899 190.4256 191.4200 192.0066 193.2410 193.6424 193.8823 194.5605 195.6601 195.8085 196.5738 199.1291 200.4310 201.0369 201.6726 202.4506 202.8014 203.5274 204.4803 205.7020 206.8661 208.1322 209.0877 221.4550 222.3956 222.8527 223.2978 223.9129 224.1739 227.2546 227.9330 228.5212 228.8139 229.0596 229.7858 230.2629 230.6598 231.3586 232.4729 234.4876 235.0911 238.5881 240.6780 243.0336 243.8330 245.0960 245.8603 246.0314 246.8220 247.5012 247.7444 248.6616 249.3349 294.7013 295.1747 297.2862 298.8851 312.2547 313.1268 612.9850 622.8417 624.8710 629.0712 632.5099 633.7006 635.4950 637.9171 640.6220 640.7470 643.1642 649.6864 651.9286 712.8172 715.1785 878.2105 883.3230 901.8178 1212.1459 1557.1858 1558.9483 1561.5249 1564.9314 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.080915 -0.085718 -0.201461 -0.200788 -0.201277 -0.199376 -0.298108 0.127470 -0.372999 -0.407789 0.109036 -0.114341 -0.089051 0.028609 -0.010938 -0.183237 0.467064 -0.125508 -0.147926 0.051934 0.091154 0.283277 0.080106 0.086880 0.135546 0.131332 0.117947 0.139544 0.137596 0.124892 0.147677 0.173165 0.123516 0.162688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0809 17.0857 9.2015 9.2008 9.2013 9.1994 8.2981 6.8725 7.3730 7.4078 5.8910 6.1143 6.0891 5.9714 6.0109 6.1832 5.5329 6.1255 6.1479 5.9481 5.9088 5.7167 5.9199 0.9131 0.8645 0.8687 0.8821 0.8605 0.8624 0.8751 0.8523 0.8268 0.8765 0.8373 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0809 -0.0857 -0.2015 -0.2008 -0.2013 -0.1994 -0.2981 0.1275 -0.3730 -0.4078 0.1090 -0.1143 -0.0891 0.0286 -0.0109 -0.1832 0.4671 -0.1255 -0.1479 0.0519 0.0912 0.2833 0.0801 0.0869 0.1355 0.1313 0.1179 0.1395 0.1376 0.1249 0.1477 0.1732 0.1235 0.1627 1.2489 1.2176 1.0941 1.0985 1.0846 1.0838 2.0755 3.3308 2.8659 3.0184 3.7727 3.8972 3.9192 3.4256 3.9755 3.8755 4.3016 4.0637 4.0647 4.0724 3.8694 4.1326 4.0276 1.0390 1.0056 1.0117 1.0215 1.0050 1.0107 1.0200 1.0038 0.9927 0.9842 0.9951 1.2489 1.2176 1.0941 1.0985 1.0846 1.0838 2.0755 3.3308 2.8659 3.0184 3.7727 3.8972 3.9192 3.4256 3.9755 3.8755 4.3016 4.0637 4.0647 4.0724 3.8694 4.1326 4.0276 1.0390 1.0056 1.0117 1.0215 1.0050 1.0107 1.0200 1.0038 0.9927 0.9842 0.9951 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0856 1.0061 1.0533 1.0690 1.0636 1.0777 0.8707 1.1754 1.0410 0.8566 1.3595 0.1040 1.6219 1.5702 1.3798 0.8967 0.9574 0.8907 1.0109 0.9943 1.0029 1.0013 0.9845 1.2930 1.2275 1.4373 1.4806 1.0104 0.9498 1.3905 0.9658 1.3817 0.9752 0.9615 0.9833 0.9631 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.019813888 -2061.452724358132 -10.98466 10.99322 0.00856 -17.75378 17.21573 -0.53805 -3.16791 0.96223 -2.20568 2.27037 5.77083