Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 Br Cl S P O O O 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 2 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.2317,.0372,1.5732;.4936,-1.0657,-2.3143;-2.3629,-1.1071,.0046;-2.4359,.8465,-.68;-.9555,1.2345,-1.2188;-2.4601,1.692,.677;-3.4656,1.1114,-1.691;-3.0629,-1.9604,-1.4624;-3.0926,-3.4596,-1.2115;-1.7165,-4.0985,-1.0974;.1957,.9506,-.5506;-3.6582,1.7803,1.4609;.9906,-.1089,-.9758;.6225,1.7356,.5091;-3.433,2.8046,2.5458;2.1946,-.3863,-.3476;1.8221,1.4687,1.1458;2.5993,.4051,.7152;-2.4466,-1.7269,-2.3297;-4.0616,-1.566,-1.6354;-3.6869,-3.6726,-.3194;-3.635,-3.9076,-2.0484;-1.1573,-3.7124,-.2452;-1.8004,-5.178,-.9758;-1.1201,-3.9094,-1.9904;-4.4945,2.0686,.8209;-3.8835,.8,1.8887;.0157,2.5701,.83;-3.2265,3.7873,2.1243;-4.3268,2.8857,3.1639;-2.603,2.5229,3.1925;2.7988,-1.2132,-.6932;2.1424,2.0913,1.9691; 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 functions 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 818 ENuc 2259.2957424096 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 7.453e-06 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.393 sec 35 17 16 15 8 8 8 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 1 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.2316,.0372,1.5732;.4936,-1.0657,-2.3143;-2.3629,-1.1071,.0046;-2.4359,.8465,-.68;-.9554,1.2345,-1.2188;-2.4601,1.692,.677;-3.4656,1.1114,-1.691;-3.0629,-1.9604,-1.4624;-3.0926,-3.4596,-1.2115;-1.7165,-4.0985,-1.0974;.1957,.9506,-.5506;-3.6582,1.7803,1.4609;.9906,-.1089,-.9758;.6225,1.7356,.5091;-3.433,2.8046,2.5458;2.1946,-.3863,-.3476;1.8221,1.4687,1.1458;2.5993,.4051,.7152;-2.4466,-1.7269,-2.3297;-4.0616,-1.566,-1.6354;-3.6869,-3.6726,-.3194;-3.635,-3.9076,-2.0484;-1.1573,-3.7124,-.2452;-1.8004,-5.178,-.9758;-1.1201,-3.9094,-1.9904;-4.4945,2.0686,.8209;-3.8835,.8,1.8887;.0157,2.5701,.83;-3.2265,3.7873,2.1243;-4.3268,2.8857,3.1639;-2.603,2.5229,3.1925;2.7988,-1.2132,-.6932;2.1424,2.0913,1.9691; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.2317,.0372,1.5732;.4936,-1.0657,-2.3143;-2.3629,-1.1071,.0046;-2.4359,.8465,-.68;-.9555,1.2345,-1.2188;-2.4601,1.692,.677;-3.4656,1.1114,-1.691;-3.0629,-1.9604,-1.4624;-3.0926,-3.4596,-1.2115;-1.7165,-4.0985,-1.0974;.1957,.9506,-.5506;-3.6582,1.7803,1.4609;.9906,-.1089,-.9758;.6225,1.7356,.5091;-3.433,2.8046,2.5458;2.1946,-.3863,-.3476;1.8221,1.4687,1.1458;2.5993,.4051,.7152;-2.4466,-1.7269,-2.3297;-4.0616,-1.566,-1.6354;-3.6869,-3.6726,-.3194;-3.635,-3.9076,-2.0484;-1.1573,-3.7124,-.2452;-1.8004,-5.178,-.9758;-1.1201,-3.9094,-1.9904;-4.4945,2.0686,.8209;-3.8835,.8,1.8887;.0157,2.5701,.83;-3.2265,3.7873,2.1243;-4.3268,2.8857,3.1639;-2.603,2.5229,3.1925;2.7988,-1.2132,-.6932;2.1424,2.0913,1.9691; -4428.04515272 2259.29574241 -6687.34089513 -10630.10182702 3942.76093189 -8847.50893242 4419.46377970 2.00194172 94.000135043268 94.000135043268 188.000270086536 -190.174534022480 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.4487 -2765.5702 -2420.7479 -2102.9645 -1703.9913 -1535.3188 -1535.2507 -1535.2490 -524.8987 -524.6041 -522.4529 -282.2217 -281.9504 -281.7569 -281.6277 -280.7099 -280.6296 -280.5133 -280.4622 -279.9650 -279.8087 -279.4323 -260.8384 -240.0217 -219.3029 -199.6794 -199.4363 -199.4268 -184.2252 -180.8651 -180.5575 -180.5506 -163.6067 -163.5234 -163.3929 -133.9894 -133.9591 -133.8883 -75.0628 -74.9755 -74.9707 -74.7179 -74.7177 -33.3857 -32.1213 -29.7443 -28.1271 -26.8785 -25.6563 -25.3941 -24.5071 -23.9334 -23.6258 -23.2372 -21.5788 -20.9690 -20.4291 -20.0493 -19.1863 -18.8104 -18.0160 -17.0511 -16.6804 -16.3544 -16.1092 -15.7715 -15.5241 -15.4420 -15.0917 -14.9247 -14.4667 -14.1858 -14.1050 -13.8503 -13.6166 -13.4920 -13.1832 -13.1219 -12.8645 -12.6812 -12.5138 -12.3660 -12.1540 -11.9467 -11.6541 -11.5018 -11.3294 -11.3011 -11.0197 -10.7091 -10.6582 -9.7092 -9.5482 -9.0452 0.9345 1.0113 1.8438 2.1493 2.8593 3.1078 3.3707 3.5183 3.7518 3.8336 3.9097 4.1700 4.3647 4.4993 4.7428 4.7570 4.8975 5.0758 5.2315 5.2694 5.4141 5.5307 5.6317 5.6970 5.8200 5.9375 6.1477 6.3404 6.6009 6.8284 6.9117 7.1658 7.2494 7.4191 7.5500 7.6674 7.8376 7.9568 8.1631 8.3264 8.3539 8.4206 8.4948 8.6825 8.8947 8.9976 9.0423 9.1202 9.1712 9.4138 9.5583 9.7376 9.7791 10.0166 10.0951 10.4399 10.5132 10.6627 10.7167 10.8420 11.0642 11.1474 11.2505 11.5676 11.6418 12.0835 12.1383 12.2026 12.2695 12.5731 12.7072 12.8312 13.0246 13.0575 13.2039 13.3424 13.3893 13.4579 13.7374 13.7763 13.8760 13.9562 14.0352 14.1552 14.2215 14.2975 14.4090 14.4967 14.6142 14.7552 14.8043 15.1003 15.1685 15.3404 15.4061 15.4739 15.7731 15.9972 16.0519 16.2680 16.3753 16.5444 16.7618 16.9502 17.1408 17.3017 17.4309 17.6757 17.9036 17.9450 18.1662 18.3524 18.4490 18.7235 18.8005 19.0981 19.3641 19.4173 19.5351 19.9556 20.2077 20.4389 20.4632 20.6466 20.9661 21.1268 21.4300 21.6275 21.7134 21.8181 22.0593 22.1834 22.4538 22.6206 22.7826 23.1281 23.1828 23.3603 23.6144 23.6600 24.0318 24.3049 24.5337 24.8304 24.9776 25.2799 25.5372 25.8469 25.8824 25.9869 26.1128 26.4262 26.4682 26.7171 26.9725 27.2246 27.3228 27.5574 27.6697 27.7205 27.9434 28.1997 28.3228 28.4304 28.5748 28.8084 28.8851 29.2181 29.3453 29.5665 29.6816 29.8532 30.1366 30.2559 30.5208 30.6297 30.8378 30.8791 31.2480 31.4121 31.7050 31.8084 32.0357 32.2315 32.6601 33.0563 33.1517 33.3237 33.5854 33.6134 33.8261 33.9931 34.0622 34.1883 34.4143 34.5818 34.7434 34.8152 35.1976 35.3571 35.4697 35.7522 35.7690 36.0964 36.2786 36.6387 36.8852 37.1850 37.5249 37.6763 37.7349 38.1450 38.2925 38.6492 38.6682 38.7717 38.9280 39.0101 39.3387 39.6169 39.7307 40.2068 40.3667 40.5853 40.6354 40.6707 40.8054 41.0488 41.1348 41.2614 41.3581 41.4057 41.6141 41.6542 41.7977 41.8132 41.9632 42.1531 42.3060 42.4969 42.6391 42.7814 43.0338 43.1728 43.2488 43.7035 43.9556 44.1376 44.2679 44.3436 44.6498 44.8247 44.9143 44.9986 45.1311 45.2169 45.5257 45.7436 45.8609 46.0516 46.1813 46.2761 46.6140 46.9228 47.0536 47.3376 47.4591 47.4918 47.6054 47.8525 48.2919 48.4975 48.5684 48.8220 49.1307 49.6184 49.9098 49.9582 50.1833 50.4536 50.6098 51.2140 51.3954 51.4627 51.6427 51.8149 52.2742 52.4444 52.7619 53.2064 53.4411 53.5572 53.7847 54.0540 54.1433 54.3171 54.6896 54.9543 55.4372 55.6894 55.7792 56.1684 56.3584 56.5973 56.7889 57.2547 57.7466 57.9239 58.4761 58.5833 58.8792 59.3535 59.4706 59.6014 59.8637 60.2457 60.5143 60.6521 60.8147 60.9531 61.1167 61.3829 61.5405 61.6551 62.0126 62.2162 62.6191 62.7100 63.0459 63.4454 64.1072 64.4689 64.7423 64.9195 65.1649 65.4915 65.6401 65.6549 66.5382 66.7078 66.9131 67.1943 67.6600 67.9302 67.9944 68.4189 68.6671 68.8360 68.9083 69.7446 69.9686 70.5348 70.7661 71.2619 71.6433 71.6926 71.8963 72.3396 72.5083 72.6940 72.8614 73.1472 73.4051 73.6262 73.9369 74.2298 74.5999 74.8430 75.3635 75.7357 75.8727 76.5174 77.0181 77.1292 77.5165 77.6831 78.3049 78.3939 78.5572 78.9981 79.1328 79.5663 79.8126 79.9398 80.1856 80.2713 80.3720 80.5262 80.7398 81.0797 81.1413 81.3161 81.7271 82.0578 82.1506 82.3550 82.5128 82.6457 83.1059 83.2167 83.3092 83.5793 83.7466 83.7618 84.0231 84.1398 84.2648 84.5845 84.8877 85.0304 85.3116 85.4927 85.7299 85.8422 86.0896 86.2454 86.3432 86.6185 86.8302 87.0968 87.2763 87.4274 87.5764 87.9415 88.0570 88.2614 88.4449 88.8102 88.9075 89.0802 89.1909 89.2303 89.3776 89.5068 89.8134 90.0244 90.1859 90.7002 90.9095 91.1419 91.4561 91.6480 91.8355 92.1794 92.6425 92.9898 93.0453 93.3243 93.6210 93.9501 94.1203 94.3297 94.6139 94.8197 95.2143 95.6274 95.9791 96.0820 96.4466 96.5710 96.7319 97.1025 97.4515 97.6336 97.8576 97.9195 98.2342 98.2657 98.8596 98.9978 99.0527 99.5174 99.6945 100.0151 100.3159 100.6699 100.9172 101.1430 101.1927 101.3635 101.4882 102.1250 102.2823 102.5932 102.8918 102.9707 103.2707 103.5256 103.9348 104.1231 104.6006 104.7625 105.0210 105.1042 105.4314 105.7415 106.3357 106.7287 106.8403 107.0175 107.0969 107.2754 107.4066 107.6306 107.7545 108.5519 108.6113 109.1189 109.3361 109.8087 109.9886 110.2710 110.5600 110.8866 111.0100 111.0756 111.4253 111.7130 112.0205 112.2143 112.2523 112.5403 112.6988 112.7412 112.9951 113.0422 113.0887 113.5931 113.8683 114.0544 114.1069 114.3283 114.5764 114.7976 114.9573 115.0902 115.1462 115.5474 116.2088 116.3912 116.5107 116.9096 117.1868 117.3230 117.9046 118.0876 118.2309 118.4361 118.5987 119.0514 119.2196 119.3465 119.4378 119.9335 120.0840 120.2620 120.6358 120.9584 121.1536 121.1985 121.4123 121.4567 122.5113 122.9683 123.3390 123.7930 125.2452 125.5787 125.7438 125.9786 126.0477 126.3325 126.5468 126.6560 127.9797 128.1459 128.7937 129.0910 129.5122 130.0775 130.3065 130.7157 131.1739 132.1118 132.3141 132.5358 132.8739 133.0294 133.1254 133.2082 133.6585 134.0280 134.5297 134.6270 134.9267 135.0644 135.7250 135.7629 137.4356 137.6629 137.7320 137.9115 138.1474 140.5344 141.0821 141.2798 141.3867 141.5738 142.0779 142.4511 142.7061 143.0241 143.3371 143.5205 143.7648 143.9552 144.5902 145.4525 145.8895 146.0910 146.5046 146.8423 147.2043 147.2813 147.5621 147.7417 147.9092 148.0229 148.1410 148.3852 148.8442 148.8976 149.7518 150.0350 150.2705 150.3747 151.0306 151.1456 151.5887 151.7407 151.8405 151.9674 152.6753 153.0218 153.6251 153.6621 154.1431 154.4995 154.9933 155.1140 156.0651 156.3998 156.5053 156.9738 157.2033 157.7173 157.8329 158.0304 158.7385 161.7511 163.1548 163.3280 165.2606 166.8380 168.7258 169.0330 169.7107 171.5185 174.8662 175.9985 177.0701 177.8425 180.1183 181.3510 183.0691 183.9147 186.0337 186.5054 187.4324 188.2420 189.3344 189.5921 190.1258 190.9096 191.6213 193.1169 194.2676 195.6283 196.7762 197.7168 201.4001 203.0801 214.7654 214.8783 222.7462 223.5014 223.8249 227.6998 229.8373 230.1267 237.7658 249.2003 255.8900 260.8228 296.8308 298.8253 312.7717 457.0879 531.8146 610.1504 624.0222 630.3618 631.5032 634.0087 634.3120 636.0007 639.7889 645.9142 646.2282 650.0040 716.4270 1194.7192 1203.2839 1206.7369 -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 Br Cl S P O O O 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 -0.016846 -0.056292 -0.186179 0.780559 -0.320327 -0.331677 -0.497952 -0.115449 -0.105844 -0.241178 0.162563 0.018235 0.040556 -0.105102 -0.240078 -0.080465 -0.093304 -0.060799 0.103677 0.128229 0.069703 0.074469 0.081240 0.092112 0.069519 0.106769 0.087911 0.129741 0.088578 0.083422 0.084350 0.121597 0.128261 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 Br Cl S P O O O 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 35.0168 17.0563 16.1862 14.2194 8.3203 8.3317 8.4980 6.1154 6.1058 6.2412 5.8374 5.9818 5.9594 6.1051 6.2401 6.0805 6.0933 6.0608 0.8963 0.8718 0.9303 0.9255 0.9188 0.9079 0.9305 0.8932 0.9121 0.8703 0.9114 0.9166 0.9156 0.8784 0.8717 35.0000 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 -0.0168 -0.0563 -0.1862 0.7806 -0.3203 -0.3317 -0.4980 -0.1154 -0.1058 -0.2412 0.1626 0.0182 0.0406 -0.1051 -0.2401 -0.0805 -0.0933 -0.0608 0.1037 0.1282 0.0697 0.0745 0.0812 0.0921 0.0695 0.1068 0.0879 0.1297 0.0886 0.0834 0.0844 0.1216 0.1283 1.2344 1.2569 2.2720 5.5284 2.1476 2.1125 2.1458 3.9265 3.8926 3.9274 3.9066 3.8733 3.9587 3.9984 3.9558 3.9395 3.9133 4.0542 1.0141 1.0216 1.0132 1.0058 1.0091 1.0081 1.0092 0.9948 0.9977 1.0135 1.0055 1.0101 1.0039 1.0134 1.0015 1.2344 1.2569 2.2720 5.5284 2.1476 2.1125 2.1458 3.9265 3.8926 3.9274 3.9066 3.8733 3.9587 3.9984 3.9558 3.9395 3.9133 4.0542 1.0141 1.0216 1.0132 1.0058 1.0091 1.0081 1.0092 0.9948 0.9977 1.0135 1.0055 1.0101 1.0039 1.0134 1.0015 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1662 1.0726 1.0975 0.9649 1.1065 1.1556 2.0502 0.9166 0.8890 0.9531 0.9847 0.9863 0.9395 1.0027 0.9919 0.9902 0.9938 0.9929 1.3428 1.4312 0.9767 0.9802 0.9765 1.3969 1.4365 0.9584 0.9911 0.9856 0.9906 1.3841 0.9533 1.3802 0.9686 0 17 1 12 2 3 2 7 3 4 3 5 3 6 4 10 5 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.017112048 -4428.062264766811 -67.23920 66.93366 -0.30554 -7.24877 6.90447 -0.34430 -7.40319 8.51979 1.11661 1.20777 3.06991