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 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 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 5 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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 1067 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 779 ENuc 1630.4070470335 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 7.600e-06 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.341 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 1 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;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 "1-OCTANOL" 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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 1262 GEPOL Volume 2227.9068 GEPOL Surface-area 1085.0957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1645.86110168 1630.40704703 -3276.26814871 -5496.73146895 2220.46332024 -0.02023609 -3287.31779290 1641.45669123 2.00268323 75.999956036518 75.999956036518 151.999912073036 -112.969103674458 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4905 -2765.3952 -524.7035 -393.9200 -392.4425 -281.8782 -281.8079 -281.0997 -280.6281 -280.6187 -280.5250 -280.5113 -280.3642 -280.3075 -280.2385 -280.2182 -280.1131 -280.0630 -279.8240 -260.7909 -260.6959 -199.6265 -199.5356 -199.3956 -199.3866 -199.3003 -199.2874 -33.4320 -29.0849 -28.4150 -27.6215 -27.0696 -25.9085 -25.5546 -24.4080 -23.9641 -23.5358 -22.6237 -21.6716 -20.2208 -20.1517 -19.9704 -19.5039 -18.3972 -17.3034 -17.1591 -16.5543 -16.3639 -16.3142 -15.9124 -15.6376 -15.3041 -15.1727 -14.7172 -14.4547 -14.3774 -14.1469 -13.7900 -13.6523 -13.4928 -13.1276 -12.9993 -12.8464 -12.7082 -12.5987 -12.1867 -11.6372 -11.4950 -11.3017 -10.5450 -10.1989 -9.8007 -9.7266 -9.4765 -9.3401 -8.8546 0.7583 1.0329 1.2260 1.4892 2.4746 2.5589 3.4345 3.8354 3.8853 4.1675 4.4159 4.5657 4.6610 4.7870 5.0736 5.2152 5.3089 5.3741 5.6323 5.7939 5.8558 5.9535 6.1809 6.2696 6.5197 6.7759 6.8765 6.9899 7.2045 7.4503 7.6753 7.7449 8.1256 8.1758 8.2271 8.3782 8.5102 8.5976 8.6645 8.8589 9.0314 9.1489 9.2151 9.4736 9.6198 9.7761 9.8515 10.1053 10.2116 10.4387 10.6080 10.7314 10.8907 10.9730 11.1397 11.1778 11.3589 11.4103 11.4502 11.6128 11.8288 11.8811 12.0313 12.1782 12.2524 12.3894 12.5342 12.7797 12.9115 13.0810 13.2461 13.2967 13.5617 13.6353 13.7144 13.7996 13.8564 13.9908 14.3110 14.3482 14.5465 14.5749 14.6801 14.6958 14.9593 15.0554 15.1030 15.3697 15.4035 15.5515 15.8187 15.9078 16.0423 16.1707 16.2749 16.3498 16.6056 16.8965 17.1386 17.4335 17.6139 17.6776 17.7784 17.9883 18.0529 18.2851 18.4966 18.6135 18.9321 19.0022 19.0149 19.3760 19.4979 19.5941 19.8546 19.9232 20.2170 20.4794 20.5442 20.9168 21.0645 21.1585 21.4428 21.4677 21.6211 21.8310 21.9809 22.1461 22.2454 22.4236 22.9904 23.2807 23.3004 23.7218 23.7343 23.7840 23.9446 24.2762 24.4563 24.6466 25.0123 25.1434 25.2940 25.5078 25.7128 25.9985 26.2122 26.4296 26.6549 26.7432 26.8696 27.2597 27.3965 27.7796 28.2562 28.3018 28.5720 28.6148 28.7933 28.9733 29.0507 29.4660 29.6593 29.7908 30.1138 30.2817 30.4789 30.5412 30.8371 30.8972 31.0712 31.3290 31.3674 31.7054 31.8620 32.1567 32.2949 32.5813 32.7067 32.9757 33.2419 33.4496 33.5735 34.0441 34.2905 34.5431 34.7086 34.9244 35.1748 35.2351 35.6193 35.7760 35.9945 36.1952 36.3793 36.6875 36.9195 37.1476 37.3705 37.6071 37.7822 38.1150 38.2413 38.5520 38.6817 38.8332 39.0674 39.1710 39.2619 39.4117 39.4854 39.9631 40.0223 40.3129 40.3930 40.8552 41.1807 41.2197 41.4053 41.6224 41.7706 42.1161 42.5302 42.6636 42.7888 42.9146 43.2250 43.4389 43.5051 43.7902 43.9192 44.2034 44.2514 44.2863 44.6342 44.7815 45.0744 45.1917 45.5925 45.6662 45.8991 46.0562 46.2924 46.6279 46.8259 47.0410 47.4310 47.6876 47.8344 47.9528 48.1425 48.2308 48.8477 48.9503 49.3648 49.4928 49.8944 50.0053 50.1933 50.4749 50.7441 51.0573 51.2824 51.3155 51.6393 51.7636 51.9570 52.0902 52.4318 52.6684 52.9975 53.0278 53.3516 53.6246 53.8850 54.2365 54.6849 54.7933 55.1551 55.3973 55.5511 55.8499 56.1046 56.6182 56.8469 57.2143 57.3479 57.5030 57.7755 58.0206 58.1750 58.3461 58.6696 59.1367 59.2969 59.3588 59.4712 59.6482 59.8273 60.0079 60.3044 60.5376 60.9113 61.1595 61.4339 61.7056 62.1125 62.5994 62.9340 63.1458 63.3476 63.7977 64.2942 64.4531 64.6057 64.7915 64.8683 65.1254 65.2794 65.5291 65.6184 66.0364 66.2550 66.4989 66.7788 67.0632 67.4006 67.7290 67.8931 68.0752 68.3777 68.8336 69.0624 69.5749 70.0530 70.3685 70.7727 71.0548 71.1645 71.7011 72.2746 72.3990 72.5995 73.2535 73.6658 73.9678 74.3067 74.8426 75.4889 75.6912 76.0344 76.2320 76.4570 76.7615 76.9090 76.9885 77.4480 77.9058 78.0323 78.2150 78.3113 78.7427 78.8211 78.9104 79.1644 79.4139 79.5386 79.7387 79.8344 80.2706 80.3329 80.5535 80.9181 81.2034 81.2868 81.4971 81.5839 81.8828 82.0854 82.1355 82.4329 82.5199 82.9183 82.9740 83.3657 83.3815 83.5711 83.7169 84.0924 84.2391 84.4115 84.5158 84.6896 84.7826 84.9048 85.2270 85.5815 85.7511 85.9544 86.1637 86.2921 86.4250 86.5953 86.7595 87.0454 87.3780 87.5666 87.6229 87.7939 88.2630 88.4786 88.7576 88.8157 89.0492 89.1860 89.4873 89.5597 89.7737 89.9873 90.1018 90.4284 90.7753 90.9062 91.0202 91.3849 91.4896 92.2115 92.3638 92.5912 92.8039 92.8986 93.0203 93.2018 93.3925 93.6552 93.7156 93.8387 94.2622 94.4938 94.6337 94.8248 95.0268 95.2316 95.5083 95.8446 95.9119 96.2556 96.2791 96.3903 96.6377 96.8409 97.0213 97.2668 97.5656 97.7092 97.8692 98.1331 98.2576 98.6975 98.8199 99.1924 99.3607 99.5854 99.7594 99.9750 100.1616 100.5496 100.7022 100.9409 101.1472 101.3726 101.7035 101.9626 102.1126 102.4530 102.9857 103.0393 103.2649 103.5118 103.7282 104.1677 104.4789 104.7817 105.0276 105.0875 105.3583 105.4932 105.7827 105.9534 106.0374 106.2318 106.8093 106.8501 107.0169 107.2689 107.5249 107.6584 107.8230 108.0965 108.1502 108.5632 108.9140 109.1645 109.4014 109.8524 110.1630 110.2334 110.4121 110.6415 110.8349 111.0292 111.3033 111.4673 112.0417 112.3361 112.6567 113.0119 113.1202 113.3826 113.4231 113.7007 113.8804 114.0773 114.3145 114.3952 114.8857 115.2090 115.5899 116.0800 116.1998 116.4434 116.6356 116.8606 116.9715 117.1196 117.2264 117.4072 117.7930 118.1255 118.3706 118.6988 119.0338 119.2798 119.6092 120.0746 120.1715 120.3111 120.3664 120.9813 121.2170 121.6765 121.8172 122.0068 122.4697 122.7289 123.0952 123.3345 123.4332 123.8264 123.9821 124.2463 124.5198 124.8882 125.4287 125.5558 126.1735 126.3398 126.6518 127.3609 127.5707 128.9256 129.2435 129.5641 129.9412 130.4113 130.6115 131.0784 131.4657 132.0023 132.3111 132.9150 133.0194 133.4056 133.5417 134.2305 134.4459 134.8100 134.9286 135.1332 135.4596 135.6581 135.9875 136.1492 136.6065 136.9279 137.2238 137.7635 138.1512 138.6735 138.8537 139.1534 139.6864 139.9683 140.4114 141.2805 141.4670 141.8276 142.4123 142.7025 142.9675 143.1266 143.4780 143.9443 144.3296 144.5339 144.9654 145.4922 145.7253 146.2662 146.4496 146.6792 147.2451 147.7346 148.1171 148.3603 149.0493 149.0817 149.3782 150.0474 150.2821 150.6679 151.3022 151.8479 152.3635 152.9935 153.3149 153.8658 154.2121 154.9885 155.6515 156.5090 156.6718 157.2766 157.4648 158.2182 158.9294 159.0808 159.2927 160.2022 160.4881 162.7819 163.9594 164.5360 165.1271 165.4731 168.0275 170.6846 171.6630 172.2207 174.0266 180.5293 184.1776 185.9307 187.5214 190.5423 196.3130 202.7471 214.9012 221.4097 222.6884 222.7876 223.2607 224.2208 224.2653 226.9833 227.9001 229.0498 230.4115 294.6722 295.9853 297.1935 299.0871 312.2331 313.4043 610.7265 622.4778 628.4292 630.7365 632.0406 633.3170 634.8012 635.0659 637.0262 639.1079 641.9215 644.0448 649.6730 651.5281 712.4468 716.6601 883.0195 888.2160 1205.7364 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 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 -0.066822 -0.081830 -0.230471 -0.107181 -0.358445 -0.044735 0.112360 -0.012184 0.054289 -0.001532 -0.116363 -0.208171 -0.021842 -0.138193 -0.177364 0.106663 -0.131493 0.001127 -0.111813 0.116481 0.100548 0.149160 0.150977 0.118834 0.125256 0.147021 0.156622 0.145497 0.106777 0.113497 0.103328 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 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 17.0668 17.0818 8.2305 7.1072 7.3584 6.0447 5.8876 6.0122 5.9457 6.0015 6.1164 6.2082 6.0218 6.1382 6.1774 5.8933 6.1315 5.9989 6.1118 0.8835 0.8995 0.8508 0.8490 0.8812 0.8747 0.8530 0.8434 0.8545 0.8932 0.8865 0.8967 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 -0.0668 -0.0818 -0.2305 -0.1072 -0.3584 -0.0447 0.1124 -0.0122 0.0543 -0.0015 -0.1164 -0.2082 -0.0218 -0.1382 -0.1774 0.1067 -0.1315 0.0011 -0.1118 0.1165 0.1005 0.1492 0.1510 0.1188 0.1253 0.1470 0.1566 0.1455 0.1068 0.1135 0.1033 1.2463 1.2220 1.9603 2.8997 3.0675 3.8153 3.8779 3.6503 3.5444 3.9603 3.9100 3.9849 4.0768 4.0594 4.0264 3.8650 3.8937 4.0041 3.8900 1.0110 1.0351 1.0001 0.9973 1.0234 1.0227 1.0047 0.9900 0.9980 0.9953 0.9945 0.9953 1.2463 1.2220 1.9603 2.8997 3.0675 3.8153 3.8779 3.6503 3.5444 3.9603 3.9100 3.9849 4.0768 4.0594 4.0264 3.8650 3.8937 4.0041 3.8900 1.0110 1.0351 1.0001 0.9973 1.0234 1.0227 1.0047 0.9900 0.9980 0.9953 0.9945 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0842 1.0127 0.8863 0.9235 1.8981 1.5157 1.4623 0.9450 0.8420 1.0028 1.0196 0.9114 1.3086 1.3311 1.3566 1.3625 1.4259 1.4751 0.9764 1.4439 0.9956 1.0013 1.3938 0.9648 1.3688 0.9788 1.4175 0.9775 0.9779 0.9789 0.9789 0.9816 0 9 1 15 2 3 2 18 3 6 4 12 4 17 5 6 5 8 5 19 5 20 6 7 7 9 7 10 8 11 8 12 9 13 10 14 10 21 11 16 11 22 12 23 13 15 13 24 14 15 14 25 16 17 16 26 17 27 18 28 18 29 18 30 -0.016258333 -1645.877360007935 20.22732 -20.59124 -0.36392 6.57148 -6.90546 -0.33398 4.05104 -2.64155 1.40949 1.49353 3.79626