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:4.5448,.055,1.0415;.4976,-.3531,-2.6626;-1.7923,-1.4164,.0575;-2.3567,.5324,-.3758;-1.0194,1.333,-.8261;-2.5566,1.1559,1.0832;-3.447,.693,-1.3463;-2.3285,-2.3001,-1.4593;-3.5102,-3.2185,-1.1949;-4.7831,-2.4932,-.7906;.2277,1.0352,-.373;-3.7351,.8312,1.8368;1.0677,.2549,-1.1602;.6882,1.5237,.8382;-3.9663,1.9191,2.8568;2.3566,-.0337,-.7462;1.9755,1.2417,1.2652;2.7994,.4596,.4708;-1.4574,-2.8613,-1.7948;-2.5663,-1.5657,-2.2273;-3.6843,-3.7832,-2.1158;-3.2398,-3.9564,-.4357;-5.6111,-3.1946,-.6921;-4.663,-1.9892,.1683;-5.0623,-1.7382,-1.525;-4.5945,.7464,1.1674;-3.5889,-.1377,2.3203;.0344,2.1347,1.4453;-4.8463,1.6786,3.4532;-3.1193,2.0174,3.5351;-4.1391,2.8807,2.3753;2.9953,-.6428,-1.3701;2.3241,1.6295,2.2119; 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 2259.8444345531 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 7.406e-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 0.160 sec Total time needed 0.415 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:4.5448,.055,1.0415;.4976,-.3531,-2.6626;-1.7923,-1.4164,.0575;-2.3567,.5324,-.3758;-1.0194,1.333,-.8261;-2.5566,1.1559,1.0832;-3.447,.693,-1.3463;-2.3285,-2.3001,-1.4593;-3.5102,-3.2185,-1.1949;-4.7831,-2.4932,-.7906;.2277,1.0352,-.373;-3.7351,.8312,1.8368;1.0677,.2549,-1.1602;.6882,1.5237,.8382;-3.9663,1.9191,2.8568;2.3566,-.0337,-.7462;1.9755,1.2417,1.2652;2.7994,.4596,.4708;-1.4574,-2.8613,-1.7948;-2.5663,-1.5657,-2.2273;-3.6843,-3.7832,-2.1158;-3.2398,-3.9564,-.4357;-5.6111,-3.1946,-.6921;-4.663,-1.9892,.1683;-5.0623,-1.7382,-1.525;-4.5945,.7464,1.1674;-3.5889,-.1377,2.3203;.0344,2.1347,1.4453;-4.8463,1.6786,3.4532;-3.1193,2.0174,3.5351;-4.1391,2.8807,2.3753;2.9953,-.6428,-1.3701;2.3241,1.6295,2.2119; 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:4.5448,.055,1.0415;.4976,-.3531,-2.6626;-1.7923,-1.4164,.0575;-2.3567,.5324,-.3758;-1.0194,1.333,-.8261;-2.5566,1.1559,1.0832;-3.447,.693,-1.3463;-2.3285,-2.3001,-1.4593;-3.5102,-3.2185,-1.1949;-4.7831,-2.4932,-.7906;.2277,1.0352,-.373;-3.7351,.8312,1.8368;1.0677,.2549,-1.1602;.6882,1.5237,.8382;-3.9663,1.9191,2.8568;2.3566,-.0337,-.7462;1.9755,1.2417,1.2652;2.7994,.4596,.4708;-1.4574,-2.8613,-1.7948;-2.5663,-1.5657,-2.2273;-3.6843,-3.7832,-2.1158;-3.2398,-3.9564,-.4357;-5.6111,-3.1946,-.6921;-4.663,-1.9892,.1683;-5.0623,-1.7382,-1.525;-4.5945,.7464,1.1674;-3.5889,-.1377,2.3203;.0344,2.1347,1.4453;-4.8463,1.6786,3.4532;-3.1193,2.0174,3.5351;-4.1391,2.8807,2.3753;2.9953,-.6428,-1.3701;2.3241,1.6295,2.2119; -4428.04448922 2259.84443455 -6687.88892377 -10631.26356093 3943.37463716 -8847.51317481 4419.46868559 2.00194046 94.000022276941 94.000022276941 188.000044553882 -190.175463218340 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 -13141.4483 -2765.5706 -2420.7743 -2102.9831 -1703.9903 -1535.3179 -1535.2499 -1535.2480 -524.8846 -524.5778 -522.4962 -282.2103 -281.9279 -281.7597 -281.6087 -280.7496 -280.6270 -280.5287 -280.4743 -279.8466 -279.7728 -279.2430 -260.8386 -240.0202 -219.3298 -199.6796 -199.4380 -199.4253 -184.2446 -180.8635 -180.5559 -180.5494 -163.6361 -163.5488 -163.4187 -134.0075 -133.9793 -133.9076 -75.0611 -74.9737 -74.9701 -74.7165 -74.7164 -33.3806 -32.1141 -29.7608 -28.1303 -26.8804 -25.6066 -25.3992 -24.4719 -23.9381 -23.5587 -23.2305 -21.5690 -20.9598 -20.4411 -20.0201 -19.1610 -18.7784 -17.9623 -17.0558 -16.7273 -16.2773 -16.1794 -15.7581 -15.4384 -15.2891 -15.1494 -14.9810 -14.5286 -14.1606 -14.1204 -13.7748 -13.6234 -13.4606 -13.2053 -13.0511 -12.6995 -12.5708 -12.5093 -12.3422 -12.1880 -11.9568 -11.5659 -11.4799 -11.3296 -11.2599 -11.0033 -10.7126 -10.7003 -9.7266 -9.6135 -9.0282 0.9083 1.0138 1.8645 2.1659 2.8229 3.2074 3.3512 3.4881 3.6746 3.7760 4.0755 4.1492 4.2716 4.4520 4.7406 4.9098 5.0005 5.0185 5.2273 5.3049 5.4497 5.4826 5.6622 5.7262 5.9513 6.0504 6.1086 6.2576 6.5818 6.8770 7.0466 7.2217 7.3316 7.4670 7.6793 7.7416 7.9545 7.9649 8.1634 8.2662 8.3748 8.5705 8.6075 8.6970 8.8063 9.0505 9.1384 9.2872 9.4006 9.4364 9.4980 9.6261 9.8146 9.9768 10.2040 10.3709 10.4640 10.6319 10.6954 10.9291 11.0538 11.2819 11.4119 11.4798 11.7421 11.7878 12.0974 12.1341 12.5517 12.6364 12.7146 12.9690 13.0570 13.0839 13.2434 13.3125 13.3573 13.4972 13.6327 13.7588 13.8308 13.9698 14.0318 14.1176 14.2664 14.3304 14.5092 14.5998 14.6703 14.8334 15.0540 15.1441 15.2874 15.4337 15.5255 15.7387 15.9972 16.1119 16.1694 16.4716 16.5457 16.7158 16.8488 16.9309 17.2309 17.3206 17.5668 17.6616 17.7691 17.9862 18.1869 18.5603 18.6230 18.8203 18.8880 19.0594 19.2535 19.4661 19.7439 19.9367 20.2222 20.4608 20.5573 20.7827 20.9724 21.2339 21.3404 21.5041 21.7070 21.7863 21.9798 22.1534 22.3886 22.7699 23.0120 23.2165 23.3397 23.5832 23.6884 23.7634 24.0017 24.3536 24.5411 24.7045 25.1263 25.2393 25.6248 25.6796 26.0731 26.1786 26.3376 26.5298 26.8339 26.8962 27.1068 27.3193 27.5255 27.6794 27.8409 27.9445 28.0147 28.1641 28.3506 28.4546 28.6668 28.8440 28.8566 29.1139 29.3555 29.5956 29.9166 30.0852 30.2645 30.4425 30.6390 31.0130 31.1283 31.2323 31.3299 31.6095 31.9016 32.1220 32.1813 32.2068 32.8574 32.9890 33.1844 33.3030 33.4508 33.7189 33.8359 34.1160 34.1854 34.2471 34.5441 34.7151 34.9285 35.0745 35.2040 35.3237 35.4720 35.6332 35.8844 35.9832 36.1631 36.6341 36.9740 37.2547 37.5112 37.7633 38.0012 38.2308 38.2916 38.4545 38.6845 38.9371 39.1044 39.2873 39.5367 39.7762 39.9966 40.1513 40.4812 40.5436 40.6590 40.9194 41.0305 41.1239 41.2563 41.3897 41.5079 41.6509 41.6899 41.8520 41.9502 42.1024 42.2712 42.4619 42.6035 42.6121 42.7235 43.0248 43.0623 43.4099 43.5596 43.7302 43.9180 44.2853 44.4472 44.5283 44.6601 44.8224 44.9308 45.2951 45.4218 45.6550 45.8154 45.9351 46.0475 46.4022 46.5931 46.6926 46.7557 46.7965 47.0795 47.1866 47.5037 47.6745 47.9485 48.0124 48.3486 48.6826 48.9512 49.0050 49.4409 49.6413 49.7592 49.9627 50.0413 50.7032 50.8461 51.2934 51.3972 51.4051 51.6766 51.8894 52.4027 52.4594 52.6673 53.2399 53.2721 53.4105 53.8379 53.9783 54.4284 54.5467 54.8390 55.0590 55.5330 55.7546 55.9143 56.0366 56.4780 56.7926 57.0142 57.4955 57.6406 57.9768 58.1958 58.4385 58.9127 59.0949 59.4691 59.5313 59.9208 60.2613 60.4713 60.6979 60.8447 60.9907 61.1722 61.3961 61.6606 61.7794 62.0136 62.4126 62.6977 62.8192 63.4956 63.7907 64.1997 64.3635 64.7664 64.9911 65.3850 65.5477 65.6855 65.8512 66.2718 66.6945 67.0182 67.3821 67.6363 67.8875 68.0468 68.2529 68.4770 68.7059 69.5064 69.6021 70.0758 70.4720 70.9785 71.4791 71.7012 71.9226 72.1105 72.4990 72.5935 73.0493 73.2072 73.3144 73.5851 73.9053 74.0169 74.6179 74.7630 75.2134 75.3690 75.8294 76.0403 76.2882 76.7333 76.9935 77.5062 77.7018 78.1688 78.4370 78.6873 78.7838 79.2611 79.5040 80.0306 80.0958 80.1945 80.3336 80.5524 80.6670 80.7968 81.0152 81.3212 81.4155 81.9203 82.1246 82.2566 82.4089 82.5483 82.7292 82.8335 83.1370 83.3677 83.5826 83.6738 83.9568 84.1608 84.1985 84.5301 84.6008 84.8049 84.8599 85.3053 85.6925 85.8277 86.0751 86.3246 86.4382 86.6517 87.0289 87.0626 87.1620 87.2576 87.5476 87.8908 88.0554 88.1808 88.4663 88.5777 88.7296 89.0571 89.1480 89.2111 89.3153 89.4073 89.6611 90.0234 90.0561 90.2859 91.0262 91.1923 91.5877 91.7641 91.7948 91.9420 92.5371 92.6764 93.0504 93.2039 93.3293 93.4534 94.0760 94.4613 94.5883 94.9841 95.0075 95.2894 95.5624 95.8563 96.0381 96.2253 96.4661 96.8470 97.1460 97.4541 97.5750 97.8157 98.1132 98.1774 98.4421 98.7933 98.9675 99.6118 99.6943 99.8835 100.1977 100.3411 100.7230 100.9129 101.0813 101.1723 101.3975 101.9175 102.0226 102.2212 102.5710 102.9223 102.9809 103.2732 103.8947 104.1684 104.3298 104.7287 104.8832 105.0196 105.1572 105.2352 105.7125 106.2222 106.5861 106.8775 106.9828 107.2313 107.3329 107.4918 107.7135 108.0717 108.5942 108.8257 109.0395 109.6916 109.9441 110.0571 110.3408 110.6745 110.7381 110.9100 111.0697 111.3538 111.7028 111.9177 112.2872 112.3877 112.5509 112.6383 112.8496 112.9151 113.1078 113.4084 113.7319 113.9101 114.0548 114.3032 114.4436 114.5728 114.8612 115.2454 115.4974 115.5268 115.6257 116.3331 116.6771 116.8136 117.0671 117.1806 117.3182 117.9486 118.1488 118.4441 118.5565 118.6918 119.0964 119.3084 119.4283 119.7994 119.9389 120.1071 120.2899 120.8959 121.0867 121.2721 121.3951 121.5032 121.6847 122.6372 123.2726 123.3869 123.7652 125.2807 125.5082 125.9923 126.2196 126.3095 126.5596 126.8353 127.1086 127.9738 128.3933 128.8899 129.1253 129.5485 130.1000 130.2499 130.6981 131.1047 131.9339 132.2264 132.5150 132.9707 133.0910 133.3123 133.5940 133.6787 134.1075 134.4818 134.7045 134.9511 135.0752 135.7868 135.9745 137.1623 137.7388 137.8267 138.0356 138.1924 140.6338 140.9647 141.2910 141.5058 141.6469 142.0491 142.4124 142.6948 143.0539 143.4065 143.4894 143.9034 144.0300 144.9069 145.2945 145.8967 146.1495 146.7727 146.8093 147.0306 147.2546 147.6522 147.7658 148.0528 148.1161 148.4066 148.7427 149.0335 149.2923 149.8879 150.0769 150.2704 150.7193 151.0386 151.2438 151.5829 151.7549 151.8984 152.1748 152.8186 153.2735 153.6481 153.7003 154.5593 154.5864 155.2414 155.5558 156.0764 156.3390 156.4295 156.7990 157.1732 157.7366 157.8210 158.5015 159.2040 161.5865 162.9871 163.4255 164.5844 167.3233 168.7565 169.1220 169.5394 172.3428 174.4787 176.4953 177.5649 177.7101 180.1188 181.4314 182.5096 183.4625 186.1550 187.0893 187.7901 188.5950 189.6201 189.6894 190.3911 191.0694 191.8610 192.6002 194.6503 195.2934 196.5116 197.9487 201.1006 202.9554 214.6672 214.8897 223.0260 223.4622 223.7793 227.7186 229.9348 230.1534 237.6204 249.3971 256.1707 260.8136 296.0175 298.5054 312.7965 456.9643 531.4848 610.5968 624.0135 630.4157 631.6704 633.7584 634.2107 636.0059 640.1092 645.9588 646.9969 649.9826 715.8203 1195.0034 1203.3736 1206.8050 -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 -0.017829 -0.050517 -0.183985 0.779239 -0.326241 -0.328206 -0.497073 -0.102904 -0.096785 -0.244226 0.151512 0.018614 0.037281 -0.103928 -0.235206 -0.080682 -0.094759 -0.053897 0.114014 0.109945 0.069772 0.063178 0.089775 0.059032 0.097084 0.102881 0.088591 0.134896 0.079480 0.082396 0.090558 0.119902 0.128090 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 35.0178 17.0505 16.1840 14.2208 8.3262 8.3282 8.4971 6.1029 6.0968 6.2442 5.8485 5.9814 5.9627 6.1039 6.2352 6.0807 6.0948 6.0539 0.8860 0.8901 0.9302 0.9368 0.9102 0.9410 0.9029 0.8971 0.9114 0.8651 0.9205 0.9176 0.9094 0.8801 0.8719 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 -0.0178 -0.0505 -0.1840 0.7792 -0.3262 -0.3282 -0.4971 -0.1029 -0.0968 -0.2442 0.1515 0.0186 0.0373 -0.1039 -0.2352 -0.0807 -0.0948 -0.0539 0.1140 0.1099 0.0698 0.0632 0.0898 0.0590 0.0971 0.1029 0.0886 0.1349 0.0795 0.0824 0.0906 0.1199 0.1281 1.2332 1.2659 2.2642 5.5399 2.1568 2.1187 2.1299 3.8860 3.9254 3.9402 3.8993 3.8794 3.9686 3.9983 3.9781 3.9537 3.9205 4.0505 1.0095 1.0312 1.0091 1.0114 1.0084 1.0103 1.0074 0.9919 0.9923 1.0121 1.0087 1.0035 1.0067 1.0149 1.0014 1.2332 1.2659 2.2642 5.5399 2.1568 2.1187 2.1299 3.8860 3.9254 3.9402 3.8993 3.8794 3.9686 3.9983 3.9781 3.9537 3.9205 4.0505 1.0095 1.0312 1.0091 1.0114 1.0084 1.0103 1.0074 0.9919 0.9923 1.0121 1.0087 1.0035 1.0067 1.0149 1.0014 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1627 1.0931 1.1032 0.9270 1.1103 1.1673 2.0176 0.9158 0.8836 0.9652 0.9793 0.9773 0.9415 0.9932 1.0061 0.9954 0.9878 0.9897 1.3282 1.4383 0.9859 0.9747 0.9745 1.4048 1.4343 0.9545 0.9855 0.9918 0.9919 1.3851 0.9521 1.3843 0.9690 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 -0.017676673 -4428.062165888965 -79.38534 79.14713 -0.23822 -8.63359 8.08323 -0.55036 0.42569 0.63609 1.06178 1.21943 3.09954