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:4.2242,-1.2826,-.3311;.159,.5937,2.8704;-2.8621,-.5983,1.0328;-2.3562,.9933,-.198;-.9816,1.6376,.384;-3.2979,2.1706,.299;-2.3294,.6441,-1.6302;-2.5716,-2.0221,-.0766;-1.1159,-2.4435,-.1602;-.9517,-3.709,-.9897;.1953,.9747,.203;-4.6598,2.2346,-.149;.8455,.4308,1.3057;.7641,.8505,-1.0559;-4.7815,3.0028,-1.4453;2.051,-.2372,1.1519;1.9643,.1815,-1.2212;2.5976,-.3638,-.1149;-2.9801,-1.7882,-1.0586;-3.1825,-2.8173,.3551;-.5289,-1.6389,-.6062;-.721,-2.5957,.8464;-1.3154,-3.5661,-2.0081;.0972,-3.9971,-1.0531;-1.4984,-4.5479,-.5561;-5.0768,1.2278,-.2471;-5.2019,2.732,.6542;.2595,1.2767,-1.9116;-4.3704,4.0073,-1.3465;-4.2663,2.4952,-2.2592;-5.8339,3.0972,-1.7159;2.5431,-.6546,2.0192;2.394,.0873,-2.2086; 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 2282.9076494920 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 7.347e-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 0.306 sec Total time needed 0.561 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:4.2242,-1.2826,-.3311;.159,.5937,2.8704;-2.8621,-.5983,1.0328;-2.3562,.9933,-.198;-.9816,1.6376,.384;-3.2979,2.1706,.299;-2.3294,.6441,-1.6302;-2.5716,-2.0221,-.0766;-1.1159,-2.4435,-.1602;-.9517,-3.709,-.9897;.1953,.9747,.203;-4.6598,2.2346,-.149;.8455,.4308,1.3057;.7641,.8505,-1.0559;-4.7815,3.0028,-1.4453;2.051,-.2372,1.1519;1.9643,.1815,-1.2212;2.5976,-.3638,-.1149;-2.9801,-1.7882,-1.0586;-3.1825,-2.8173,.3551;-.5289,-1.6389,-.6062;-.721,-2.5957,.8464;-1.3154,-3.5661,-2.0081;.0972,-3.9971,-1.0531;-1.4984,-4.5479,-.5561;-5.0768,1.2278,-.2471;-5.2019,2.732,.6542;.2595,1.2767,-1.9116;-4.3704,4.0073,-1.3465;-4.2663,2.4952,-2.2592;-5.8339,3.0972,-1.7159;2.5431,-.6546,2.0192;2.394,.0873,-2.2086; 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:4.2242,-1.2826,-.3311;.159,.5937,2.8704;-2.8621,-.5983,1.0328;-2.3562,.9933,-.198;-.9816,1.6376,.384;-3.2979,2.1706,.299;-2.3294,.6441,-1.6302;-2.5716,-2.0221,-.0766;-1.1159,-2.4435,-.1602;-.9517,-3.709,-.9897;.1953,.9747,.203;-4.6598,2.2346,-.149;.8455,.4308,1.3057;.7641,.8505,-1.0559;-4.7815,3.0028,-1.4453;2.051,-.2372,1.1519;1.9643,.1815,-1.2212;2.5976,-.3638,-.1149;-2.9801,-1.7882,-1.0586;-3.1825,-2.8173,.3551;-.5289,-1.6389,-.6062;-.721,-2.5957,.8464;-1.3154,-3.5661,-2.0081;.0972,-3.9971,-1.0531;-1.4984,-4.5479,-.5561;-5.0768,1.2278,-.2471;-5.2019,2.732,.6542;.2595,1.2767,-1.9116;-4.3704,4.0073,-1.3465;-4.2663,2.4952,-2.2592;-5.8339,3.0972,-1.7159;2.5431,-.6546,2.0192;2.394,.0873,-2.2086; -4428.04719548 2282.90764949 -6710.95484497 -10677.55185818 3966.59701321 -8847.51892357 4419.47172809 2.00194038 93.999964262585 93.999964262585 187.999928525169 -190.176421952125 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 -13141.4331 -2765.4373 -2420.7560 -2103.0141 -1703.9753 -1535.3026 -1535.2347 -1535.2334 -524.8968 -524.5510 -522.6062 -282.1695 -281.9027 -281.7368 -281.6054 -280.7358 -280.5964 -280.4735 -280.4061 -279.7550 -279.5722 -279.4425 -260.7052 -240.0051 -219.3052 -199.5485 -199.3028 -199.2910 -184.2758 -180.8480 -180.5415 -180.5343 -163.6167 -163.5195 -163.3945 -134.0319 -134.0093 -133.9473 -75.0456 -74.9591 -74.9543 -74.7019 -74.7017 -33.4109 -32.1493 -29.8164 -28.0831 -26.8107 -25.5936 -25.3775 -24.3879 -23.8759 -23.6633 -23.1812 -21.5120 -20.8800 -20.4935 -19.7989 -19.3480 -18.7331 -17.6562 -16.9680 -16.7384 -16.2838 -16.1265 -15.7487 -15.4512 -15.1529 -15.0505 -14.9300 -14.5265 -14.2532 -14.0347 -13.8905 -13.6581 -13.4669 -13.1952 -13.0722 -12.9711 -12.6062 -12.3598 -12.2895 -12.1313 -11.9638 -11.6921 -11.3728 -11.3147 -11.1565 -11.1056 -10.6887 -10.6176 -9.6565 -9.5496 -8.9947 0.9600 1.0759 1.9073 2.0968 2.9949 3.2460 3.3879 3.5867 3.7539 3.9331 4.0123 4.1829 4.3253 4.5271 4.6314 4.8186 4.9586 5.1716 5.1954 5.3226 5.5486 5.6844 5.7395 5.8109 6.0394 6.0983 6.1539 6.2734 6.5940 7.0749 7.1810 7.2521 7.3789 7.5053 7.6354 7.7664 7.8814 8.0386 8.0965 8.2540 8.3595 8.5615 8.6552 8.7802 8.8885 9.0319 9.1711 9.3040 9.4586 9.5112 9.6579 9.6790 9.8654 10.1603 10.4454 10.5681 10.6166 10.7476 10.9255 11.0335 11.1046 11.4759 11.6304 11.7411 11.9613 12.1329 12.2082 12.2729 12.5090 12.5952 12.6539 12.7627 12.9511 13.2182 13.2974 13.3937 13.4308 13.6185 13.6964 13.8090 13.9378 14.0365 14.2642 14.3319 14.4228 14.5082 14.5623 14.7512 14.8198 15.0135 15.1096 15.1718 15.3438 15.4439 15.5406 15.7932 16.0403 16.2269 16.2900 16.5050 16.6020 16.8803 16.9893 17.0446 17.0933 17.4111 17.4747 17.6325 17.7666 17.9752 18.2437 18.3714 18.6608 18.8335 19.0234 19.2700 19.5214 19.6595 19.9099 20.2725 20.5534 20.6691 20.8081 21.0601 21.2357 21.4072 21.5584 21.7371 21.7983 22.1057 22.1421 22.4455 22.5049 22.7503 22.8928 23.1701 23.2893 23.5624 23.8561 24.0163 24.2971 24.5534 24.7243 24.8782 25.1688 25.4015 25.5163 25.7331 25.9656 26.1362 26.2669 26.5253 26.7248 26.8976 26.9724 27.2385 27.4549 27.7465 27.8810 28.0408 28.2385 28.2777 28.5541 28.6056 28.9365 29.1170 29.2714 29.3925 29.6310 29.7399 29.9924 30.0142 30.1685 30.5102 30.9468 31.1295 31.3162 31.5301 31.7610 32.0289 32.1564 32.3543 32.6712 32.8114 32.9888 33.0479 33.4286 33.5797 33.8692 34.1550 34.1892 34.3375 34.4363 34.5246 34.7130 34.7609 35.1516 35.2545 35.5540 35.7808 35.8325 36.1842 36.3350 36.4107 36.7068 37.2097 37.4820 37.6060 37.6982 37.8991 38.0015 38.2645 38.5615 38.7136 38.7375 38.9459 39.1191 39.4326 39.7350 39.8404 40.0974 40.3018 40.4771 40.5460 40.7293 40.9456 41.0780 41.2211 41.3037 41.4661 41.6420 41.7518 41.8941 41.9481 42.0538 42.1866 42.3833 42.4784 42.6124 43.0024 43.1507 43.4665 43.6404 43.7375 43.8835 44.1131 44.3071 44.4750 44.6173 44.8087 44.9620 44.9876 45.1705 45.2281 45.4622 45.6802 45.8255 45.9465 46.0171 46.4193 46.5704 46.8129 47.0216 47.1619 47.3204 47.5378 47.7920 47.8742 48.2060 48.4581 48.5653 48.7700 49.0627 49.1106 49.3956 49.7471 50.0038 50.1306 50.4193 50.7552 51.1053 51.1675 51.2530 51.4682 51.8910 51.9678 52.2988 52.8569 53.0106 53.1510 53.3359 53.6233 53.6917 54.1184 54.5588 54.8791 55.1221 55.3706 55.5811 55.8446 56.1387 56.1901 56.6299 56.8164 57.1976 57.5213 57.6470 58.0106 58.1425 58.6628 58.7749 58.9796 59.0479 59.2241 59.5534 59.7330 60.0502 60.2396 60.4902 60.8301 60.9965 61.4946 61.5685 61.8249 62.0007 62.3591 62.4375 63.2318 63.3579 63.7644 64.0309 64.3767 64.6134 64.7343 65.0221 65.3862 65.8485 66.2536 66.3363 66.5768 67.0920 67.3431 67.7246 67.9680 68.2142 68.3210 68.8821 68.9936 69.5196 69.6649 70.0746 70.7042 71.2162 71.4911 71.8755 72.0494 72.2725 72.5806 72.7698 72.9337 73.2000 73.6010 73.8905 74.3063 74.6683 75.0028 75.1170 75.1934 75.4598 75.9776 76.3218 76.4983 76.9682 77.3635 77.6379 77.7822 78.3328 78.6813 78.8140 78.8815 79.3820 79.4597 79.7788 80.0827 80.1144 80.4243 80.5092 80.5699 80.6745 81.0037 81.0927 81.3318 81.7588 81.9232 82.3141 82.5759 82.8409 83.2542 83.4706 83.6713 83.7911 83.8425 83.9900 84.1965 84.4163 84.6869 84.8457 84.9710 85.2159 85.3881 85.5541 85.7576 85.8817 86.2438 86.2849 86.5106 86.7602 87.0069 87.0653 87.1056 87.4524 87.7462 87.9769 88.2227 88.4510 88.5580 88.7584 88.9678 89.1027 89.2797 89.5871 89.9460 90.0388 90.1751 90.3880 90.5978 90.7730 91.1495 91.4832 91.6971 91.9071 91.9833 92.0809 92.2237 92.9332 93.1692 93.2754 93.3578 93.7322 93.9378 94.1311 94.5357 94.8624 94.9757 95.2338 95.8461 96.3076 96.6565 96.7109 96.8526 97.1318 97.3163 97.4152 97.5281 97.6411 98.0338 98.3551 98.5371 98.8267 98.8622 99.2637 99.5858 99.9904 100.1141 100.2726 100.3796 100.8798 101.2284 101.4270 101.8252 102.0397 102.1881 102.4611 102.9845 102.9876 103.4602 103.5801 103.9652 104.4303 104.6428 105.0002 105.1138 105.4452 105.7184 106.0575 106.2266 106.8337 107.0979 107.1860 107.3734 107.4491 107.5441 107.9554 108.2252 108.5114 108.9766 109.0573 109.2252 109.6002 109.8622 110.2479 110.5463 110.7982 110.9825 111.2315 111.2467 111.4575 111.7542 111.8282 112.1882 112.3377 112.5293 112.5872 112.8712 113.1172 113.1718 113.5476 113.7273 113.9837 114.0510 114.2125 114.3399 114.6297 114.8193 114.9085 115.3446 115.5446 115.7846 116.3508 116.5314 116.9176 117.4091 117.5616 117.6395 118.0121 118.2439 118.6941 118.7635 119.0182 119.3070 119.4222 119.4436 119.8113 120.0470 120.2912 120.3463 120.7652 121.0090 121.3168 121.4720 121.8897 122.2519 122.6230 123.0395 123.6715 124.0150 125.4351 125.9275 126.1009 126.3532 126.5930 126.6756 127.0482 127.9826 128.0559 128.5619 129.0706 129.6294 129.7207 129.8905 130.5353 131.0865 131.5981 131.9251 132.2450 132.8770 133.1281 133.2178 133.3511 134.0267 134.3016 134.5210 134.6375 134.7067 134.9654 135.1273 135.6830 135.8952 137.0430 137.5777 137.8494 138.0863 139.3295 140.4079 141.1466 141.4756 141.8038 142.0428 142.4604 142.5968 142.8758 143.1045 143.3661 143.5173 143.9381 144.3122 144.7733 144.8264 145.6939 146.1173 146.3566 146.7671 146.8271 147.2306 147.6395 147.7874 147.8300 147.9683 148.0688 148.5617 148.7113 149.4344 149.6353 149.8337 150.1362 150.8207 151.1591 151.8388 151.9307 152.5323 152.6583 153.0429 153.2650 153.5859 153.6963 153.9987 154.5804 154.7456 154.9161 155.6231 156.1313 156.3436 156.7301 156.8039 157.4086 157.8208 157.9804 159.5625 160.0636 161.7721 162.6282 163.9244 164.1568 166.6508 168.6523 168.6767 170.7685 172.3982 174.9516 175.9055 176.0902 178.4695 180.3042 180.8183 184.2916 184.4262 185.5951 185.7673 187.1931 188.3248 189.2643 189.8752 190.1815 191.2122 191.5576 192.2713 194.0856 195.6059 197.2591 198.0135 201.4773 202.0407 214.3410 214.9690 221.9834 223.4608 224.2815 227.7414 229.4368 230.2935 237.3833 248.4860 256.5451 261.1317 295.5670 298.1631 313.0384 458.0565 530.1395 614.2158 624.0241 631.1029 631.9284 633.8143 634.3424 636.1891 640.9584 645.9943 646.1009 649.9008 716.4675 1194.9014 1203.3033 1207.0897 -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 -0.016518 -0.040968 -0.164127 0.771755 -0.311629 -0.322579 -0.519890 -0.093413 -0.077738 -0.253418 0.151947 0.033114 0.005857 -0.093171 -0.240168 -0.084185 -0.087217 -0.062231 0.116970 0.109399 0.043613 0.068895 0.083040 0.090490 0.076972 0.075748 0.097692 0.130420 0.086565 0.094915 0.080869 0.118533 0.130455 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 35.0165 17.0410 16.1641 14.2282 8.3116 8.3226 8.5199 6.0934 6.0777 6.2534 5.8481 5.9669 5.9941 6.0932 6.2402 6.0842 6.0872 6.0622 0.8830 0.8906 0.9564 0.9311 0.9170 0.9095 0.9230 0.9243 0.9023 0.8696 0.9134 0.9051 0.9191 0.8815 0.8695 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 -0.0165 -0.0410 -0.1641 0.7718 -0.3116 -0.3226 -0.5199 -0.0934 -0.0777 -0.2534 0.1519 0.0331 0.0059 -0.0932 -0.2402 -0.0842 -0.0872 -0.0622 0.1170 0.1094 0.0436 0.0689 0.0830 0.0905 0.0770 0.0757 0.0977 0.1304 0.0866 0.0949 0.0809 0.1185 0.1305 1.2337 1.2680 2.3036 5.5344 2.1470 2.1548 2.0739 3.8801 3.8960 3.9641 3.9311 3.9028 3.9912 3.9362 3.9252 3.9235 3.8897 4.0323 1.0273 1.0069 1.0260 1.0135 1.0019 1.0059 1.0040 1.0080 0.9905 1.0215 1.0047 1.0199 1.0099 1.0162 1.0020 1.2337 1.2680 2.3036 5.5344 2.1470 2.1548 2.0739 3.8801 3.8960 3.9641 3.9311 3.9028 3.9912 3.9362 3.9252 3.9235 3.8897 4.0323 1.0273 1.0069 1.0260 1.0135 1.0019 1.0059 1.0040 1.0080 0.9905 1.0215 1.0047 1.0199 1.0099 1.0162 1.0020 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1720 1.1056 1.1486 0.9376 1.0938 1.2178 1.9244 0.9479 0.8760 0.9515 0.9911 0.9783 0.9474 0.9833 0.9971 0.9926 0.9931 0.9983 1.3470 1.4106 0.9751 0.9830 0.9807 1.4002 1.4272 0.9632 0.9870 0.9822 0.9854 1.3793 0.9606 1.3702 0.9717 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 -0.018496354 -4428.065691831975 -65.01814 64.28079 -0.73734 4.16586 -4.47207 -0.30622 -11.36665 11.17945 -0.18720 0.82006 2.08441