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 Cl Cl O 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 1 1 2 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 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/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 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1697.8666042287 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 6.517e-06 Time for diagonalization 0.226 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.399 sec 17 17 8 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/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 "WATER" 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.3s) GEPOL surface points 1293 GEPOL Volume 2273.6657 GEPOL Surface-area 1100.7261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1647.09559667 1697.86660423 -3344.96220090 -5632.11236882 2287.15016792 -0.02861785 -3289.69407969 1642.59848302 2.00273780 77.000035491435 77.000035491435 154.000070982870 -113.423656371735 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5494 -2765.4440 -523.8192 -394.0449 -391.9965 -281.8084 -281.7074 -281.5595 -280.9856 -280.9155 -280.8456 -280.4838 -280.3206 -280.1946 -280.1318 -280.1128 -279.8309 -279.7291 -279.3357 -260.8505 -260.7448 -199.6852 -199.5794 -199.4555 -199.4470 -199.3498 -199.3413 -32.0168 -31.1732 -28.2596 -27.5231 -27.2535 -25.9556 -24.9489 -24.2005 -23.7220 -23.5073 -22.8657 -21.9632 -20.6942 -19.9660 -19.3137 -19.1727 -18.5671 -18.1289 -17.5270 -16.9246 -16.8202 -16.3175 -16.1054 -15.5895 -15.3723 -15.2459 -14.6851 -14.6259 -14.4890 -14.2973 -14.1654 -13.9127 -13.7018 -13.5545 -13.3146 -12.9567 -12.7872 -12.5447 -12.4462 -11.7444 -11.5884 -11.4372 -11.2280 -10.5376 -10.3378 -9.7679 -9.6378 -9.5329 -9.1399 -8.6768 1.1545 1.1864 2.3431 2.5346 2.6341 3.3740 3.5944 3.7724 3.9005 4.1668 4.4175 4.6200 4.6496 4.8499 4.9028 5.0110 5.1929 5.3543 5.4291 5.5298 5.7156 5.8344 5.9267 6.0976 6.2433 6.3993 6.7652 6.8490 7.2386 7.4076 7.4166 7.7225 7.8829 8.0989 8.1871 8.3504 8.4418 8.6331 8.6478 8.8863 9.0134 9.0255 9.1751 9.2970 9.4324 9.5382 9.7564 10.0393 10.1593 10.2881 10.4307 10.5380 10.5879 10.7955 10.9499 11.1109 11.1820 11.2128 11.5095 11.6087 11.7965 11.8836 12.0302 12.0407 12.2538 12.2899 12.3613 12.6102 12.7705 12.8839 13.0498 13.1822 13.3633 13.4483 13.5355 13.5819 13.6927 13.7855 13.9360 14.0596 14.0851 14.2372 14.2862 14.4978 14.5665 14.6168 14.7803 15.0235 15.1819 15.2347 15.4431 15.5723 15.7756 15.8952 15.9632 16.2818 16.3053 16.5598 16.7797 16.9103 16.9858 17.1938 17.2621 17.3996 17.5087 17.6843 17.9529 18.1464 18.1731 18.4277 18.4453 18.7681 19.0229 19.1108 19.4677 19.6362 19.8914 20.0835 20.1830 20.3980 20.5057 20.6648 20.9213 21.3182 21.4150 21.5279 21.5863 21.8771 21.9872 22.0860 22.4369 22.6922 22.7251 22.8633 23.0804 23.3007 23.3636 23.6798 23.8167 23.8688 24.2238 24.4241 24.7001 25.1272 25.2140 25.5155 25.6577 26.2250 26.3074 26.6375 27.0344 27.2245 27.3306 27.6052 27.7527 27.9195 28.1581 28.4995 28.7521 28.9112 29.0079 29.2243 29.2720 29.3596 29.4524 29.9815 30.1030 30.2970 30.4155 30.5345 30.5381 30.7997 30.8884 31.1964 31.4394 31.5471 31.6236 32.0026 32.1867 32.4916 32.5962 32.7284 33.0156 33.1072 33.2059 33.6552 33.7335 33.8616 34.0669 34.2834 34.5584 34.6653 34.9518 35.1206 35.4629 35.7861 35.9422 36.3356 36.4540 36.6492 36.7818 36.9200 37.1361 37.2891 37.5502 37.8821 38.0198 38.1066 38.2836 38.3727 38.8253 39.1457 39.2406 39.4255 39.4298 39.6218 39.8393 40.1213 40.4791 40.6672 40.9032 41.0657 41.1139 41.4846 41.5846 41.7726 42.2914 42.3900 42.4453 42.7687 42.8701 43.1097 43.2134 43.5923 43.7043 43.7905 44.0220 44.1317 44.2873 44.5686 44.7120 44.7546 45.2535 45.3079 45.6080 45.8939 46.0434 46.2403 46.3084 46.4899 46.9079 47.1924 47.4020 47.5843 47.8332 47.9770 48.1708 48.5100 48.6704 48.6865 49.1291 49.2203 49.5402 49.8458 49.9350 50.0131 50.3936 50.5659 50.8732 51.0346 51.3031 51.6852 51.7302 51.9027 52.0932 52.2836 52.4165 52.5923 52.9310 53.0814 53.3122 53.7676 53.9594 54.1956 54.5471 54.8300 55.1629 55.3037 55.6063 55.8813 56.3932 56.4938 56.9979 57.2460 57.5747 57.7299 57.8811 58.2423 58.2919 58.4045 58.9714 59.1968 59.3278 59.4242 59.4816 59.6478 59.9073 60.0947 60.6566 60.7823 61.0166 61.3225 61.4122 61.4768 62.3187 62.6149 62.8615 63.0418 63.2903 63.4122 63.7114 64.0922 64.1728 64.4873 64.5371 64.8519 65.0483 65.2605 65.5568 65.7724 65.9113 66.1791 66.4274 66.8022 66.9516 67.0705 67.6402 67.8839 67.9099 68.2608 68.4625 69.1378 69.6205 70.4887 70.6876 71.3579 71.5768 71.6181 72.0750 72.5835 73.3089 73.5078 73.8411 74.1730 74.3833 74.6127 74.8727 75.2036 75.4673 75.8150 75.9837 76.2770 76.7887 76.9657 77.0809 77.2471 77.4577 77.6118 78.0053 78.1249 78.3862 78.7909 78.9321 79.3646 79.6985 79.7502 80.2793 80.3299 80.4785 80.6148 80.8193 80.8922 81.0508 81.1690 81.2691 81.6633 81.8202 81.9212 82.1124 82.2431 82.3536 82.6371 82.9321 83.0528 83.1669 83.7058 83.7433 83.8658 84.1654 84.2707 84.4415 84.6443 84.8007 84.9345 85.0741 85.2260 85.3626 85.6907 86.0706 86.2245 86.3725 86.8085 86.9394 87.0866 87.4075 87.4433 87.7982 88.0083 88.2276 88.5475 88.5768 88.9228 89.1068 89.1450 89.5031 89.7530 89.8167 89.9568 90.1107 90.1701 90.3248 90.6567 90.8612 91.0269 91.1770 91.3815 91.4138 91.6713 91.8183 91.8944 92.1519 92.1749 92.5360 92.7442 92.9189 93.1874 93.4168 93.5154 93.9259 94.0039 94.2533 94.6467 94.6809 94.9511 95.2009 95.3294 95.6381 95.8066 95.9247 96.1590 96.4871 96.6798 96.8031 97.1132 97.2774 97.5467 97.7006 98.0281 98.0439 98.1520 98.4538 98.6781 99.0342 99.2516 99.4602 99.5127 99.6116 99.6707 99.9580 100.3700 100.7924 100.9698 101.1928 101.5763 102.0387 102.0440 102.3192 102.6361 102.7872 103.1171 103.1758 103.4182 103.6607 103.9926 104.3862 104.5123 104.7089 104.8431 105.2725 105.5844 105.6796 105.8898 106.0085 106.0965 106.3160 106.4093 106.5891 106.7345 106.9618 107.2771 107.8730 108.0993 108.3624 108.4261 108.6158 108.8745 108.9578 109.2171 109.3097 109.4853 109.7676 110.0569 110.3440 110.4513 110.7995 111.2212 111.3559 111.5976 111.7434 111.9991 112.1471 112.4458 112.6805 112.8279 113.1927 113.3708 113.6533 113.7754 114.0476 114.2523 114.7353 114.8332 115.3209 115.5610 115.7040 115.9940 116.3355 116.7621 116.8723 117.0177 117.1191 117.4978 117.7521 117.8926 118.1583 118.3645 118.5805 118.7019 118.8530 119.3909 119.7129 119.8041 120.1452 120.4828 120.8127 121.1101 121.3392 121.4170 121.7818 122.1804 122.7062 122.9855 123.2076 123.4350 123.6036 123.9011 124.0613 124.2978 125.1834 125.5509 125.8643 126.0943 126.3650 126.9549 127.3484 128.0700 128.4845 128.9000 129.2351 129.6876 130.1160 130.2975 130.7095 130.7457 131.0846 131.3411 131.7818 132.0757 132.1557 132.3423 132.9980 133.2263 133.9053 134.3127 134.3851 134.5848 134.7054 134.9313 135.3087 135.4925 135.8247 135.9769 136.1329 136.3727 136.7834 137.4901 137.6400 138.2612 138.4919 138.8337 139.1398 139.5489 139.9934 140.1577 140.7890 141.0758 141.4134 141.8420 142.2108 143.3322 143.4200 143.6297 143.6909 143.9946 144.4382 144.9198 145.3055 145.5765 146.1069 146.4622 146.8087 147.1039 147.5042 147.7317 148.0363 148.8332 149.0161 149.2658 149.4423 150.1033 150.7469 151.1934 151.7397 151.7923 152.4927 152.5655 153.0934 153.4521 153.8938 154.1757 154.4758 154.6399 155.1483 155.5763 156.3366 156.6645 156.9908 157.1310 157.9190 158.1646 158.9107 159.4923 159.6511 159.7826 161.3043 162.7013 163.0452 164.3482 165.4393 166.4958 168.2445 168.5984 170.1132 171.6148 173.3587 175.2312 175.9410 176.0002 178.5731 186.0657 189.3884 191.3696 197.9907 203.5922 206.8793 221.4653 222.5242 222.8679 223.3258 224.0686 224.3163 227.2539 227.9061 229.0688 230.2952 294.7103 295.2622 297.2873 299.1553 312.2858 313.1879 613.1784 622.7885 626.4220 630.8874 632.8252 634.0813 635.2666 636.5924 639.1466 643.2967 645.6821 645.9466 647.4094 651.9871 712.6011 715.5523 883.4244 906.0748 1216.2691 -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 Cl Cl O 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 -0.081121 -0.087552 -0.387298 -0.018497 -0.400004 0.189069 -0.131225 -0.011744 0.013703 -0.105860 -0.130868 0.032770 0.099629 -0.140578 -0.195596 0.118312 -0.154136 -0.191358 -0.292939 0.119278 0.128238 0.129801 0.140548 0.170589 0.159654 0.092246 0.107536 0.124564 0.147669 0.163816 0.135852 0.134777 0.120722 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 Cl Cl O 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 17.0811 17.0876 8.3873 7.0185 7.4000 5.8109 6.1312 6.0117 5.9863 6.1059 6.1309 5.9672 5.9004 6.1406 6.1956 5.8817 6.1541 6.1914 6.2929 0.8807 0.8718 0.8702 0.8595 0.8294 0.8403 0.9078 0.8925 0.8754 0.8523 0.8362 0.8641 0.8652 0.8793 17.0000 17.0000 8.0000 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 -0.0811 -0.0876 -0.3873 -0.0185 -0.4000 0.1891 -0.1312 -0.0117 0.0137 -0.1059 -0.1309 0.0328 0.0996 -0.1406 -0.1956 0.1183 -0.1541 -0.1914 -0.2929 0.1193 0.1282 0.1298 0.1405 0.1706 0.1597 0.0922 0.1075 0.1246 0.1477 0.1638 0.1359 0.1348 0.1207 1.2477 1.2156 1.9236 3.2678 3.1029 3.8036 3.9081 3.4485 3.9554 3.8496 3.9019 4.0520 3.9096 4.0825 4.0717 3.8380 4.0444 3.7873 3.9361 1.0026 1.0032 1.0104 1.0249 0.9903 1.0073 0.9958 0.9947 1.0201 1.0039 1.0028 1.0028 1.0036 1.0061 1.2477 1.2156 1.9236 3.2678 3.1029 3.8036 3.9081 3.4485 3.9554 3.8496 3.9019 4.0520 3.9096 4.0825 4.0717 3.8380 4.0444 3.7873 3.9361 1.0026 1.0032 1.0104 1.0249 0.9903 1.0073 0.9958 0.9947 1.0201 1.0039 1.0028 1.0028 1.0036 1.0061 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0878 1.0032 0.8718 0.9635 0.8474 1.1388 1.2561 1.6795 1.3680 0.9136 0.8765 1.0256 0.9999 1.0055 1.3022 1.2652 1.4373 1.4710 0.9932 1.6644 0.9679 0.9637 0.9513 0.9889 0.9654 1.3915 0.9649 1.3773 0.9798 0.9731 1.8861 0.9814 0.9945 0.9937 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.019219475 -1647.114816141886 -16.01427 15.56898 -0.44529 17.01867 -15.14659 1.87208 7.80793 -9.45255 -1.64462 2.53135 6.43418