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:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:.6424,.0561,3.0294;4.1482,2.6008,-.0696;-1.8867,-.0138,-.6826;-1.9053,.1411,1.5621;-.2159,-2.3222,-.5558;-.8977,-2.7391,-1.6243;1.3053,-2.884,-1.9969;-1.1397,-.2715,.4595;-3.256,.0708,-.3078;-3.1431,.6506,1.0905;-.8867,-1.7889,.6004;.174,.4898,.3659;-4.0162,.9234,-1.2978;-4.0804,.3177,-2.6913;1.0303,.66,1.4528;.5967,.9919,-.862;2.249,1.311,1.3292;1.8097,1.6414,-1.0138;1.0963,-2.4085,-.7942;2.6279,1.7964,.0906;.0526,-3.0675,-2.46;-3.6978,-.9347,-.2718;-3.1273,1.7465,1.0717;-3.9437,.3239,1.7544;-1.8352,-2.3133,.715;-.288,-2.0035,1.4843;-5.0292,1.0553,-.9077;-3.5653,1.9192,-1.3347;-4.6493,.9587,-3.3655;-3.0872,.1872,-3.1215;-4.5673,-.6591,-2.6787;-.0331,.8735,-1.7317;2.8907,1.4332,2.1907;2.1066,2.0159,-1.9834;1.8474,-2.1293,-.0713;-.1637,-3.4637,-3.4402; 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 2042.4343904340 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 6.662e-06 Time for diagonalization 0.291 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.467 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:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:.6424,.0561,3.0294;4.1482,2.6008,-.0696;-1.8867,-.0138,-.6826;-1.9053,.1411,1.5621;-.2159,-2.3222,-.5558;-.8977,-2.7391,-1.6243;1.3053,-2.884,-1.9969;-1.1397,-.2715,.4595;-3.256,.0708,-.3078;-3.1431,.6506,1.0905;-.8867,-1.7889,.6004;.174,.4898,.3659;-4.0162,.9234,-1.2978;-4.0804,.3177,-2.6913;1.0303,.66,1.4528;.5967,.9919,-.862;2.249,1.311,1.3292;1.8097,1.6414,-1.0138;1.0963,-2.4085,-.7942;2.6279,1.7964,.0906;.0526,-3.0675,-2.46;-3.6978,-.9347,-.2718;-3.1273,1.7465,1.0717;-3.9437,.3239,1.7544;-1.8352,-2.3133,.715;-.288,-2.0035,1.4843;-5.0292,1.0553,-.9077;-3.5653,1.9192,-1.3347;-4.6493,.9587,-3.3655;-3.0872,.1872,-3.1215;-4.5673,-.6591,-2.6787;-.0331,.8735,-1.7317;2.8907,1.4332,2.1907;2.1066,2.0159,-1.9834;1.8474,-2.1293,-.0713;-.1637,-3.4637,-3.4402; 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:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/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:.6424,.0561,3.0294;4.1482,2.6008,-.0696;-1.8867,-.0138,-.6826;-1.9053,.1411,1.5621;-.2159,-2.3222,-.5558;-.8977,-2.7391,-1.6243;1.3053,-2.884,-1.9969;-1.1397,-.2715,.4595;-3.256,.0708,-.3078;-3.1431,.6506,1.0905;-.8867,-1.7889,.6004;.174,.4898,.3659;-4.0162,.9234,-1.2978;-4.0804,.3177,-2.6913;1.0303,.66,1.4528;.5967,.9919,-.862;2.249,1.311,1.3292;1.8097,1.6414,-1.0138;1.0963,-2.4085,-.7942;2.6279,1.7964,.0906;.0526,-3.0675,-2.46;-3.6978,-.9347,-.2718;-3.1273,1.7465,1.0717;-3.9437,.3239,1.7544;-1.8352,-2.3133,.715;-.288,-2.0035,1.4843;-5.0292,1.0553,-.9077;-3.5653,1.9192,-1.3347;-4.6493,.9587,-3.3655;-3.0872,.1872,-3.1215;-4.5673,-.6591,-2.6787;-.0331,.8735,-1.7317;2.8907,1.4332,2.1907;2.1066,2.0159,-1.9834;1.8474,-2.1293,-.0713;-.1637,-3.4637,-3.4402; 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! ( 0.6s) GEPOL surface points 1637 GEPOL Volume 2418.3096 GEPOL Surface-area 1161.9484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -1777.72481571 2042.43439043 -3820.15920614 -6498.55060769 2678.39140155 -0.02247877 -3550.53417261 1772.80935691 2.00277269 84.999940563776 84.999940563776 169.999881127552 -124.638327345895 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 -2765.4788 -2765.4572 -523.9052 -523.8949 -394.9443 -393.1555 -392.3087 -283.1446 -281.9043 -281.7758 -281.4414 -281.1132 -280.9384 -280.9034 -280.8384 -280.5383 -280.3587 -280.2194 -280.1709 -279.5032 -279.1118 -260.7791 -260.7609 -199.6145 -199.5992 -199.3839 -199.3748 -199.3673 -199.3511 -33.6226 -33.0807 -30.7585 -28.3075 -28.1081 -27.2845 -26.4486 -25.9794 -25.3161 -24.0824 -23.6965 -23.2078 -22.6632 -20.8973 -20.5192 -20.1967 -20.0204 -19.5116 -19.0901 -18.8379 -17.6590 -17.5521 -17.3944 -16.5688 -16.2574 -16.0670 -15.6909 -15.4353 -14.9692 -14.8177 -14.7201 -14.6132 -14.4635 -14.1469 -14.1184 -13.8572 -13.6444 -13.5079 -13.0714 -12.8611 -12.7895 -12.4011 -12.1884 -11.8625 -11.7272 -11.6342 -11.5136 -11.4030 -11.0950 -10.8461 -10.5862 -10.3284 -10.1563 -9.6836 -9.4046 -9.2115 1.0229 1.1404 2.1823 2.5348 3.2753 3.4064 3.7085 3.7850 3.9441 4.0417 4.2992 4.5790 4.6866 4.9433 5.0306 5.1078 5.1874 5.3544 5.4257 5.4501 5.7121 5.8146 5.9007 6.0854 6.1827 6.2815 6.4280 6.6455 6.6745 7.0602 7.1857 7.2839 7.4459 7.4974 7.8202 7.8791 8.0124 8.3227 8.4201 8.4385 8.6133 8.6614 8.8282 8.9296 9.1145 9.2245 9.3232 9.4174 9.4979 9.8123 9.9560 10.1691 10.3679 10.4593 10.5400 10.6386 10.8418 10.8787 11.0041 11.0541 11.2282 11.3965 11.6046 11.7079 11.7921 12.0916 12.1243 12.1858 12.3144 12.4474 12.5014 12.5655 12.8054 12.8441 12.9683 13.1256 13.2469 13.4253 13.5360 13.6645 13.7218 13.7828 13.8534 13.9600 14.1561 14.2748 14.3232 14.4018 14.5026 14.5420 14.6914 14.7637 14.8642 15.0156 15.1662 15.3311 15.4302 15.5158 15.6240 15.7733 15.8827 15.9030 16.3323 16.4057 16.5331 16.7298 16.9081 17.0288 17.1652 17.3289 17.3696 17.7368 17.8839 17.9672 18.2202 18.2540 18.3967 18.5989 18.7189 18.9098 19.0905 19.1839 19.4154 19.6828 19.9160 19.9753 20.2016 20.3573 20.5274 20.5457 20.8080 20.9394 21.3818 21.4234 21.5739 21.8860 21.9790 22.2546 22.4228 22.5736 22.7671 22.8750 23.1421 23.2663 23.5137 23.6031 23.7328 24.0505 24.1556 24.4043 24.6254 24.7571 24.8661 25.2152 25.4468 25.6015 25.7380 26.1423 26.2823 26.3899 26.5496 26.8778 27.0607 27.1940 27.5486 27.6376 27.8375 27.9369 28.2359 28.3126 28.5699 28.7829 28.8880 28.9427 29.0495 29.2398 29.6097 29.6743 29.7822 30.0029 30.2031 30.3415 30.5809 30.6494 30.9586 31.1268 31.2134 31.3950 31.6108 31.9984 32.0389 32.3585 32.4836 32.6994 32.8069 33.2458 33.2847 33.3311 33.5931 33.8318 33.8940 34.1187 34.3777 34.4109 34.8373 34.9674 35.1255 35.3582 35.7096 36.0962 36.1445 36.5057 36.6949 36.7450 36.9518 37.2470 37.3295 37.7176 37.8407 38.0068 38.1484 38.2980 38.4516 38.6719 38.8375 39.0016 39.2770 39.4087 39.7245 39.7590 39.9336 40.1365 40.4004 40.5682 40.6546 40.7201 40.8299 41.4509 41.5604 41.7669 41.8892 42.0525 42.1897 42.3298 42.5198 42.5913 42.8239 42.8799 42.9443 43.0752 43.3578 43.5197 43.6563 43.7954 43.9244 44.0499 44.2153 44.4781 44.7015 44.9422 45.1471 45.4434 45.5170 45.7807 45.9988 46.2080 46.2663 46.4699 46.8734 47.0425 47.1967 47.3398 47.5281 47.6214 47.8339 48.1282 48.2615 48.4782 48.9798 48.9903 49.0642 49.3925 49.4678 49.7635 50.0583 50.2547 50.3915 50.8361 51.1113 51.3478 51.6159 51.8584 51.9103 52.0853 52.3167 52.5831 52.7537 52.9731 53.1188 53.3944 53.6960 53.8432 53.9638 54.5679 55.0226 55.1467 55.6418 55.7947 56.0479 56.0827 56.4372 56.5467 57.0400 57.0870 57.3698 57.6671 57.8450 58.0542 58.2987 58.3501 58.7030 58.7357 59.0793 59.3570 59.3821 59.4890 59.8106 59.9312 60.3451 60.4165 60.7418 61.1694 61.2191 61.4738 61.6401 61.9182 62.1134 62.4423 62.7012 62.7526 62.8861 63.4336 63.7485 64.0003 64.0909 64.3627 64.7086 64.8504 65.0704 65.3472 65.6694 65.7481 65.8642 66.0077 66.2682 66.4676 66.6228 66.8914 67.2624 67.3804 67.5859 68.1336 68.1684 68.3179 68.6175 69.1213 69.4157 69.6851 69.9760 69.9897 71.0683 71.4875 71.7136 72.0587 72.9828 73.1815 73.3083 73.4065 73.6846 74.2884 74.5293 74.6765 74.7527 74.9486 75.3939 75.5679 75.9686 76.3095 76.3575 76.6250 76.7956 77.1366 77.4075 77.7031 77.8825 78.1513 78.3657 78.6580 78.7217 79.0926 79.1931 79.3461 79.6224 80.0616 80.3101 80.4845 80.5674 80.8370 80.9430 81.1210 81.1503 81.2097 81.5147 81.7513 81.9261 82.0786 82.2943 82.3864 82.5391 82.9365 83.0743 83.2969 83.6481 83.8360 83.9289 84.1647 84.2757 84.4146 84.5584 84.6112 84.6973 85.1463 85.2685 85.4269 85.5870 85.7625 86.0124 86.0884 86.4325 86.5236 86.8238 86.9795 87.0629 87.5160 87.5839 87.6480 87.9151 88.0167 88.3154 88.4594 88.6303 88.6338 88.9501 89.2448 89.3659 89.4922 89.6153 89.7698 89.8815 90.1740 90.2050 90.2998 90.6438 90.7798 90.9708 91.1456 91.4308 91.5321 91.7083 92.1097 92.2654 92.4115 92.5290 92.8755 92.9392 93.1415 93.3967 93.5290 93.6589 93.8716 94.1515 94.2235 94.5231 94.7155 94.7327 95.2512 95.4241 95.4714 95.8841 96.1021 96.4238 96.4638 96.5597 97.0527 97.1004 97.3607 97.8196 97.8626 98.0551 98.1891 98.2868 98.7294 98.7851 99.0863 99.1574 99.2596 99.5015 99.7014 99.7722 100.3191 100.5705 100.5928 101.1180 101.2110 101.2269 101.5206 101.5372 101.9851 102.0360 102.1273 102.2986 102.5498 102.9808 103.1710 103.4317 103.5859 103.7043 103.8163 104.1505 104.5246 104.5388 104.9133 105.0331 105.2051 105.7833 106.1844 106.3566 106.5416 106.7514 106.8574 106.9158 107.0939 107.2019 107.4256 107.6738 107.7710 107.8507 108.1386 108.3955 108.6936 108.8739 109.0293 109.3070 109.3932 109.6489 109.8887 110.1005 110.1552 110.7007 110.9246 111.0821 111.1574 111.4431 111.5302 111.6886 112.0703 112.4090 112.7593 112.8064 112.9382 113.1486 113.2217 113.3822 113.4701 113.9181 114.3143 114.4705 114.5881 114.7577 114.8248 115.1787 115.4183 115.6369 115.8504 115.9476 116.5435 116.5674 116.7957 117.1365 117.1833 117.5400 117.7036 117.8526 118.1627 118.2702 118.6558 118.8014 118.9274 119.4583 119.6162 119.8409 120.0147 120.1911 120.4817 120.7173 121.0867 121.3280 121.4551 121.7492 122.1745 122.5145 122.7114 123.0840 123.3221 123.5464 123.8248 124.2012 124.6623 125.2783 125.4233 125.8178 126.5762 126.8180 127.1469 127.2623 127.5672 127.9518 128.4011 128.8871 129.1969 129.3933 129.8111 130.0376 130.3231 130.4243 130.6746 131.2369 131.4480 131.7623 131.8554 132.1356 132.4489 132.9435 133.2781 133.6009 133.6877 133.9981 134.3256 134.3832 134.4654 134.7226 135.2877 135.4999 135.5498 136.1025 136.1647 136.3111 136.6161 136.9642 137.0812 137.2170 137.8634 138.0726 138.4149 138.6644 139.0918 139.3112 139.4648 139.9855 140.1750 140.2192 140.8644 141.4333 141.6899 142.0406 142.4760 142.8567 142.8627 143.2437 143.5685 144.0770 144.1132 144.7992 144.9154 145.5423 146.0126 146.4340 146.7369 146.8897 146.9465 147.1282 147.4813 148.1838 148.4657 148.7576 149.0048 149.2340 149.3797 149.5878 150.0097 150.3207 150.8113 151.3451 151.4692 152.2297 152.5226 152.8614 153.1630 153.4381 153.5961 154.0770 154.2827 154.4534 154.7654 155.0763 155.2833 155.6823 156.1579 156.4771 156.7954 156.8461 157.7416 158.0097 158.3907 158.4929 158.7602 159.1420 159.4482 159.6815 159.7874 160.3656 160.7121 161.4108 163.6207 164.4438 165.2471 165.7949 166.6193 167.6709 168.7088 169.6097 170.8810 171.2070 172.1076 174.0492 175.0906 175.6013 176.7891 178.5630 183.3848 187.5189 189.4427 190.3643 194.0654 196.0716 196.4645 198.5223 201.4078 203.1341 207.2657 208.7398 221.4266 222.8231 222.9562 223.2918 224.4572 224.5813 227.2340 228.1381 229.1310 230.3887 294.6849 295.4938 297.2842 299.2349 312.3064 313.2167 612.3423 622.4850 627.4917 632.0100 633.9527 634.1095 635.3949 639.8976 640.5579 641.5600 643.5615 646.4537 649.3624 651.7252 712.8068 716.0990 877.9622 883.4266 902.0412 1213.7666 1218.5154 -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 -0.070244 -0.081312 -0.361222 -0.376761 0.137419 -0.335793 -0.405640 0.554820 0.121502 0.041905 -0.182246 -0.094770 -0.122880 -0.261192 0.007641 -0.133351 -0.142764 -0.170667 0.046661 0.115563 0.059102 0.070713 0.071506 0.100289 0.122546 0.147255 0.074917 0.059726 0.093898 0.085420 0.077517 0.151836 0.121342 0.145918 0.169948 0.161401 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 17.0702 17.0813 8.3612 8.3768 6.8626 7.3358 7.4056 5.4452 5.8785 5.9581 6.1822 6.0948 6.1229 6.2612 5.9924 6.1334 6.1428 6.1707 5.9533 5.8844 5.9409 0.9293 0.9285 0.8997 0.8775 0.8527 0.9251 0.9403 0.9061 0.9146 0.9225 0.8482 0.8787 0.8541 0.8301 0.8386 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 -0.0702 -0.0813 -0.3612 -0.3768 0.1374 -0.3358 -0.4056 0.5548 0.1215 0.0419 -0.1822 -0.0948 -0.1229 -0.2612 0.0076 -0.1334 -0.1428 -0.1707 0.0467 0.1156 0.0591 0.0707 0.0715 0.1003 0.1225 0.1473 0.0749 0.0597 0.0939 0.0854 0.0775 0.1518 0.1213 0.1459 0.1699 0.1614 1.2510 1.2226 2.0113 2.0044 3.3322 2.9012 3.0319 3.8955 3.9379 3.9757 3.9256 3.5525 3.9262 3.9312 3.9801 3.8927 4.0906 4.0479 4.0780 3.8632 4.0434 1.0034 0.9989 0.9933 1.0165 1.0151 1.0102 1.0186 1.0043 1.0069 1.0037 1.0164 1.0252 1.0050 0.9931 0.9949 1.2510 1.2226 2.0113 2.0044 3.3322 2.9012 3.0319 3.8955 3.9379 3.9757 3.9256 3.5525 3.9262 3.9312 3.9801 3.8927 4.0906 4.0479 4.0780 3.8632 4.0434 1.0034 0.9989 0.9933 1.0165 1.0151 1.0102 1.0186 1.0043 1.0069 1.0037 1.0164 1.0252 1.0050 0.9931 0.9949 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0888 1.0121 0.9888 0.9339 0.9641 0.9770 1.0627 0.8497 1.3465 0.1009 1.6451 1.5942 1.3686 0.9145 0.8945 0.9828 0.9577 0.9861 0.9900 0.9707 0.9796 1.0065 1.3113 1.2751 0.9421 0.9954 0.9999 0.9985 0.9927 0.9926 1.4468 1.4684 0.9829 1.3928 0.9648 1.3808 0.9791 0.9594 0.9629 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 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 -0.020538759 -1777.745354464835 -32.01208 30.34580 -1.66628 -4.52867 5.19533 0.66666 -14.95800 15.56362 0.60562 1.89412 4.81447