Orca 4.2.1 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 35 Cl Cl O O N N N 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 H H H 1 1 2 2 3 3 3 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 5 5 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2028.6599098179 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 7.378e-06 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.576 sec Total time needed 0.982 sec 17 17 8 8 7 7 7 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 1 1 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 "1-OCTANOL" 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 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! ( 0.3s) GEPOL surface points 1296 GEPOL Volume 2383.7693 GEPOL Surface-area 1163.0252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -1777.72595310 2028.65990982 -3806.38586292 -6470.80036698 2664.41450406 -0.02305825 -3550.52270130 1772.79674820 2.00278047 84.999915152040 84.999915152040 169.999830304079 -124.638578865434 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4812 -2765.4309 -523.9616 -523.8753 -394.9206 -393.1752 -392.3056 -283.1566 -281.8942 -281.7711 -281.4148 -281.1305 -280.9658 -280.9155 -280.8532 -280.5222 -280.3448 -280.2127 -280.1689 -279.4984 -279.1227 -260.7815 -260.7346 -199.6167 -199.5726 -199.3865 -199.3774 -199.3409 -199.3252 -33.6589 -33.0333 -30.7657 -28.2698 -28.0994 -27.2693 -26.4267 -25.9969 -25.3211 -24.1223 -23.6794 -23.1621 -22.5862 -21.0987 -20.5883 -20.1918 -20.0343 -19.3413 -19.0301 -18.8861 -17.9004 -17.6719 -17.0378 -16.6255 -16.1958 -15.9573 -15.6519 -15.3022 -15.1080 -14.9097 -14.7198 -14.6301 -14.5133 -14.3706 -14.1095 -13.9452 -13.6509 -13.2137 -12.8974 -12.8391 -12.8087 -12.4582 -12.3351 -11.8897 -11.8694 -11.6108 -11.4688 -11.4256 -11.1844 -10.7734 -10.5776 -10.2759 -10.0241 -9.6889 -9.5489 -9.1768 1.0240 1.1487 2.2172 2.5606 3.3067 3.3886 3.7069 3.8562 3.8817 4.2112 4.5721 4.5834 4.6689 4.9549 4.9733 5.0401 5.1535 5.2196 5.3937 5.4943 5.6017 5.8670 5.8849 6.0145 6.1535 6.3145 6.4082 6.7252 6.9828 7.0912 7.2452 7.3962 7.4832 7.5576 7.6825 7.7504 8.1277 8.2339 8.4913 8.5150 8.5966 8.7000 8.7917 8.8082 9.0733 9.2185 9.4367 9.4989 9.6192 9.6506 9.8415 10.1947 10.3996 10.5673 10.6112 10.7812 10.8655 11.0257 11.1693 11.2628 11.4453 11.4968 11.6709 11.7585 11.7978 11.8850 12.0469 12.1139 12.2870 12.2977 12.3997 12.6699 12.7320 12.9413 13.0989 13.1797 13.1993 13.2706 13.4208 13.4620 13.5678 13.7031 13.8010 14.0407 14.1341 14.2102 14.2799 14.3506 14.4667 14.5617 14.7058 14.7700 14.9354 15.2280 15.2856 15.3552 15.4740 15.6607 15.8614 15.9766 16.0846 16.1754 16.2435 16.3877 16.7222 16.8234 16.9842 17.0997 17.3367 17.3666 17.3871 17.5886 17.9153 17.9938 18.1486 18.3251 18.4193 18.6012 18.8772 19.0303 19.1638 19.3005 19.4012 19.5773 19.8609 20.0908 20.2811 20.4038 20.7776 20.8545 20.9031 21.0901 21.3043 21.4427 21.6257 21.9174 21.9840 22.0629 22.2576 22.4735 22.6085 22.8972 23.2132 23.2783 23.3828 23.4291 23.6157 23.7674 24.0875 24.2680 24.3143 24.5162 24.9392 25.1059 25.2441 25.6189 25.7670 25.8489 26.0280 26.4501 26.6771 26.8680 26.9977 27.2417 27.4912 27.6108 27.8481 27.8552 28.1897 28.4081 28.4395 28.7687 28.8611 29.0513 29.0886 29.3150 29.4056 29.6126 29.7605 30.1060 30.2354 30.3411 30.6173 30.7920 30.8892 31.0790 31.1775 31.4522 31.6587 31.8783 32.1119 32.1794 32.5531 32.7492 33.0152 33.0594 33.3958 33.6460 33.7732 33.9434 34.3355 34.4110 34.5588 34.6826 34.8715 35.1659 35.3682 35.6805 35.7640 35.8512 36.3422 36.5714 36.7900 36.8197 36.9070 37.2020 37.2609 37.4677 37.7314 37.8417 38.0467 38.1661 38.2584 38.5692 38.6438 38.9974 39.3754 39.5170 39.6816 39.8172 40.0067 40.1497 40.3454 40.5527 40.7853 40.9443 41.2117 41.3003 41.5322 41.8111 41.9060 42.0821 42.1205 42.4706 42.5773 42.6018 42.8838 42.9739 43.0689 43.2666 43.4125 43.5318 43.6549 43.8368 43.9261 44.3021 44.4213 44.6467 44.7707 45.1288 45.3297 45.5105 45.6512 45.7961 46.1437 46.2494 46.3625 46.6991 46.9249 47.0017 47.1597 47.3748 47.5416 47.7467 47.9113 48.2686 48.3339 48.5851 48.7738 49.0770 49.2879 49.5510 49.6433 50.0013 50.4010 50.4465 50.7632 51.0787 51.3702 51.5833 51.7226 51.7720 51.8950 51.9886 52.2083 52.4352 52.4605 52.8193 52.8432 53.3293 53.5462 53.7005 53.7869 54.1437 54.5383 54.9077 55.2481 55.5029 55.8602 56.0341 56.5191 56.6133 56.7825 57.0001 57.3775 58.0161 58.1763 58.3170 58.4178 58.7053 58.8733 58.9469 59.1668 59.3702 59.5276 59.7957 60.0331 60.3679 60.4306 60.6898 61.0085 61.2437 61.4279 61.6092 61.8881 62.0596 62.4799 62.6333 62.8632 62.9954 63.3169 63.7730 63.9498 64.1572 64.3056 64.4273 64.4979 64.7340 64.9351 65.0650 65.5581 65.7334 65.8967 66.0499 66.1498 66.4320 66.5270 66.9286 67.1337 67.3003 67.6757 68.0754 68.4565 68.6553 68.8935 69.2825 69.5359 69.6610 70.0488 70.5417 70.7918 71.3032 71.6070 72.0508 72.5245 72.8237 73.1541 73.3921 73.7494 74.0467 74.4003 74.6983 74.7303 74.8903 75.6005 75.8560 75.9084 76.2033 76.2506 76.6295 76.8798 77.4357 77.6373 77.7460 78.0554 78.1118 78.4979 78.7974 79.0604 79.2772 79.4215 79.6741 79.9928 80.0874 80.2318 80.3229 80.6231 80.7881 80.8575 81.1175 81.3354 81.5137 81.7336 81.8970 81.9738 82.0375 82.3486 82.3616 82.5897 82.7050 83.0986 83.2151 83.3762 83.5291 83.8110 84.1828 84.2341 84.3650 84.6746 84.7541 84.8783 85.1881 85.3980 85.5628 85.7593 85.9487 86.2253 86.4408 86.5325 86.5476 86.7913 87.1075 87.2182 87.4556 87.6166 87.8293 87.8792 88.0929 88.2271 88.3508 88.7755 88.9285 89.1243 89.1971 89.3029 89.4715 89.6041 89.8459 90.0765 90.1080 90.4206 90.4425 90.6140 90.7162 90.8229 91.0736 91.1925 91.4377 91.5031 91.7594 92.2753 92.4546 92.6811 92.8967 93.1544 93.2408 93.2967 93.7457 93.8786 93.9344 94.1688 94.3440 94.4911 94.5612 94.9295 95.2866 95.5303 95.5953 95.7362 95.9470 96.1710 96.3008 96.6460 96.7491 96.9944 97.2208 97.2908 97.9454 98.2298 98.2972 98.4792 98.8172 99.0021 99.0831 99.4339 99.6460 99.8193 100.0789 100.3597 100.4119 100.5810 100.6905 100.8697 101.0676 101.5867 101.6451 101.8458 102.0717 102.2356 102.4940 102.6120 102.7214 102.8719 103.1694 103.3921 103.7104 103.8290 104.0927 104.2698 104.4099 104.5545 104.7983 104.9769 105.0219 105.5270 105.7767 106.0002 106.2527 106.3670 106.7319 106.9155 106.9794 107.2314 107.2667 107.4456 107.7524 107.8798 108.1046 108.3276 108.4212 108.8547 108.9732 109.2269 109.3180 109.5093 109.8676 110.3405 110.5345 110.6010 110.8040 110.9226 111.2923 111.5663 111.6761 111.8133 112.0949 112.3377 112.5167 112.7295 112.9315 113.0015 113.3249 113.7187 114.0098 114.1555 114.3758 114.5519 114.7273 114.7948 115.0770 115.1954 115.5328 115.7972 115.9226 115.9972 116.4412 116.9412 117.0009 117.2039 117.2846 117.6011 117.8238 117.9794 118.2285 118.2967 118.5951 119.1982 119.3144 119.4498 119.6285 119.8396 119.9168 120.3249 120.6858 120.9169 121.2530 121.2889 121.6037 121.8097 122.1801 122.5115 122.6292 122.8745 123.0852 123.5847 123.8605 124.0610 124.7255 124.8342 125.3492 126.2583 126.5937 126.6927 126.9050 127.0065 127.9357 128.2160 128.6235 128.7149 129.2389 129.5603 129.7850 129.8865 130.1558 130.7312 130.9248 131.2617 131.6639 131.9006 132.1113 132.2478 132.7653 132.8425 133.0081 133.4745 133.5738 133.6826 134.0936 134.4185 134.6329 134.9145 135.2969 135.5013 135.7499 136.0625 136.2105 136.3968 136.5085 136.8105 137.1437 137.4302 137.6547 137.8652 138.1726 138.8460 139.2600 139.4077 139.7711 140.0790 140.4487 140.9362 141.2202 141.4640 141.7608 142.1251 142.3758 142.5872 143.1260 143.2630 143.3983 144.1194 144.4628 144.6126 144.8199 145.0532 145.8174 146.3712 146.6247 146.9874 147.2088 147.2436 147.8517 148.0308 148.5906 148.9399 148.9663 149.2656 149.5298 149.6063 150.5535 150.8985 151.1233 151.5246 151.8102 151.9968 152.5421 152.8983 153.2502 153.8103 153.8934 153.9771 154.3469 154.6642 154.8106 155.2262 155.4641 155.5360 155.9940 156.5168 157.2156 157.2452 157.7583 158.2041 158.4088 158.6275 158.8037 159.1072 159.4585 159.7450 160.0884 160.3113 160.3255 161.6789 163.9209 164.6439 165.2570 166.6768 167.3160 167.5895 169.0569 169.2480 170.6247 171.5107 172.2407 174.3299 175.6033 175.9028 176.6734 178.7133 183.3839 187.7423 189.4859 191.1198 194.0932 195.8308 196.7850 198.9259 201.7031 202.2774 205.1795 209.5075 221.4125 222.8172 222.8864 223.2850 224.2832 224.5858 227.2460 228.0679 229.1042 230.3859 294.6795 295.5001 297.2657 299.5765 312.3518 313.2655 611.8577 622.5178 628.1875 631.5532 633.4418 634.2459 635.4496 640.3596 640.9609 641.6927 643.7136 647.0103 649.3214 651.7168 712.8115 716.7620 878.5721 883.1975 901.7351 1216.1521 1218.1444 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 35 Cl Cl O O N N N 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 H H H -0.074308 -0.082222 -0.391680 -0.371964 0.122847 -0.350114 -0.406595 0.572104 0.095427 0.023195 -0.131417 -0.039316 -0.107158 -0.282669 -0.018314 -0.196401 -0.149872 -0.166415 0.061349 0.108288 0.054932 0.081967 0.093085 0.114545 0.144851 0.129745 0.076664 0.071508 0.078123 0.088758 0.100494 0.157487 0.121693 0.145179 0.166344 0.159859 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 Cl Cl O O N N N 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 H H H 17.0743 17.0822 8.3917 8.3720 6.8772 7.3501 7.4066 5.4279 5.9046 5.9768 6.1314 6.0393 6.1072 6.2827 6.0183 6.1964 6.1499 6.1664 5.9387 5.8917 5.9451 0.9180 0.9069 0.8855 0.8551 0.8703 0.9233 0.9285 0.9219 0.9112 0.8995 0.8425 0.8783 0.8548 0.8337 0.8401 17.0000 17.0000 8.0000 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 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 1.0000 1.0000 1.0000 -0.0743 -0.0822 -0.3917 -0.3720 0.1228 -0.3501 -0.4066 0.5721 0.0954 0.0232 -0.1314 -0.0393 -0.1072 -0.2827 -0.0183 -0.1964 -0.1499 -0.1664 0.0613 0.1083 0.0549 0.0820 0.0931 0.1145 0.1449 0.1297 0.0767 0.0715 0.0781 0.0888 0.1005 0.1575 0.1217 0.1452 0.1663 0.1599 1.2446 1.2221 2.0015 1.9843 3.3753 2.8812 3.0307 3.8691 3.9979 3.9136 3.8168 3.5352 3.9060 3.9507 4.0043 3.9708 4.0821 4.0411 4.0676 3.8734 4.0488 0.9983 1.0050 0.9974 1.0154 1.0219 1.0077 1.0100 1.0034 1.0012 1.0049 1.0180 1.0256 1.0071 1.0047 0.9965 1.2446 1.2221 2.0015 1.9843 3.3753 2.8812 3.0307 3.8691 3.9979 3.9136 3.8168 3.5352 3.9060 3.9507 4.0043 3.9708 4.0821 4.0411 4.0676 3.8734 4.0488 0.9983 1.0050 0.9974 1.0154 1.0219 1.0077 1.0100 1.0034 1.0012 1.0049 1.0180 1.0256 1.0071 1.0047 0.9965 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0807 1.0134 0.9791 0.9423 0.9620 0.9348 1.0612 0.8706 1.3438 1.6437 1.5898 1.3727 0.8902 0.8850 0.9590 0.9668 0.9952 0.9968 0.9737 0.9951 0.9897 1.3035 1.3102 0.9332 0.9987 0.9873 0.9927 0.9903 0.9956 1.4469 1.4817 0.9658 1.3927 0.9657 1.3811 0.9779 0.9578 0.9647 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.020813036 -1777.746766138150 -28.73905 28.23177 -0.50728 -6.56948 7.76087 1.19138 -5.74597 6.07921 0.33324 1.33708 3.39858