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:4.2689,-1.0656,.2276;-.1853,1.4403,2.2682;-2.7315,-.495,.6735;-2.3242,.6996,-.9684;-1.0512,1.6346,-.5412;-3.4546,1.7937,-1.0925;-2.1056,-.054,-2.2225;-2.4177,-2.1656,-.0164;-.9466,-2.5305,-.0757;-.7626,-3.9536,-.5832;.1734,1.0417,-.378;-4.1797,2.4331,-.0164;.6858,.863,.9018;.9145,.6349,-1.476;-3.3723,3.4888,.6961;1.9104,.2403,1.0896;2.1415,.017,-1.3044;2.6207,-.1896,-.0198;-2.9058,-2.2473,-.9861;-2.9524,-2.8233,.6715;-.4133,-1.8396,-.7315;-.505,-2.4261,.9175;-1.1673,-4.0744,-1.5892;.295,-4.2152,-.6197;-1.2598,-4.6774,.0644;-5.0469,2.8742,-.5029;-4.5429,1.6715,.6765;.5361,.8059,-2.4745;-2.9655,4.2211,-.0006;-4.0331,4.0155,1.3849;-2.5568,3.0689,1.2831;2.2881,.0993,2.0932;2.7008,-.2997,-2.1738; 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 2307.0858532871 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 7.410e-06 Time for diagonalization 0.253 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 0.394 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:4.2689,-1.0656,.2276;-.1853,1.4403,2.2682;-2.7315,-.495,.6735;-2.3242,.6996,-.9684;-1.0512,1.6346,-.5412;-3.4546,1.7937,-1.0925;-2.1056,-.054,-2.2225;-2.4177,-2.1656,-.0164;-.9466,-2.5305,-.0757;-.7626,-3.9536,-.5832;.1734,1.0417,-.378;-4.1797,2.4331,-.0164;.6858,.863,.9018;.9145,.6349,-1.476;-3.3723,3.4888,.6961;1.9104,.2403,1.0896;2.1415,.017,-1.3044;2.6207,-.1896,-.0198;-2.9058,-2.2473,-.9861;-2.9524,-2.8233,.6715;-.4133,-1.8396,-.7315;-.505,-2.4261,.9175;-1.1673,-4.0744,-1.5892;.295,-4.2152,-.6197;-1.2598,-4.6774,.0644;-5.0469,2.8742,-.5029;-4.5429,1.6715,.6765;.5361,.8059,-2.4745;-2.9655,4.2211,-.0006;-4.0331,4.0155,1.3849;-2.5568,3.0689,1.2831;2.2881,.0993,2.0932;2.7008,-.2997,-2.1738; 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 cpcm smd true smdsolvent "WATER" 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:4.2689,-1.0656,.2276;-.1853,1.4403,2.2682;-2.7315,-.495,.6735;-2.3242,.6996,-.9684;-1.0512,1.6346,-.5412;-3.4546,1.7937,-1.0925;-2.1056,-.054,-2.2225;-2.4177,-2.1656,-.0164;-.9466,-2.5305,-.0757;-.7626,-3.9536,-.5832;.1734,1.0417,-.378;-4.1797,2.4331,-.0164;.6858,.863,.9018;.9145,.6349,-1.476;-3.3723,3.4888,.6961;1.9104,.2403,1.0896;2.1415,.017,-1.3044;2.6207,-.1896,-.0198;-2.9058,-2.2473,-.9861;-2.9524,-2.8233,.6715;-.4133,-1.8396,-.7315;-.505,-2.4261,.9175;-1.1673,-4.0744,-1.5892;.295,-4.2152,-.6197;-1.2598,-4.6774,.0644;-5.0469,2.8742,-.5029;-4.5429,1.6715,.6765;.5361,.8059,-2.4745;-2.9655,4.2211,-.0006;-4.0331,4.0155,1.3849;-2.5568,3.0689,1.2831;2.2881,.0993,2.0932;2.7008,-.2997,-2.1738; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl S P O C H 3.0600 2.3800 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1872 GEPOL Volume 2631.3165 GEPOL Surface-area 1311.4182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4428.05327172 2307.08585329 -6735.13912501 -10726.38442819 3991.24530318 -0.02476609 -8847.47304956 4419.41977783 2.00195354 93.999928928498 93.999928928498 187.999857856996 -190.172838880692 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 -13141.4029 -2765.5341 -2420.8259 -2103.2514 -1703.9459 -1535.2727 -1535.2055 -1535.2044 -524.9759 -524.6194 -522.8788 -282.1179 -281.8802 -281.6620 -281.3534 -280.5871 -280.4959 -280.3263 -280.2833 -279.5040 -279.2864 -279.1119 -260.8030 -239.9761 -219.3763 -199.6441 -199.4012 -199.3905 -184.4999 -180.8165 -180.5144 -180.5060 -163.6902 -163.5890 -163.4648 -134.2562 -134.2358 -134.1747 -75.0147 -74.9296 -74.9235 -74.6750 -74.6747 -33.3859 -32.1156 -30.0901 -28.0500 -26.7933 -25.4500 -25.3047 -24.1584 -23.8071 -23.5939 -23.1364 -21.4040 -20.7561 -20.4118 -19.8051 -19.1416 -18.5947 -17.5527 -16.9220 -16.7213 -16.2597 -16.0596 -15.6896 -15.2859 -15.0904 -14.8250 -14.7101 -14.5524 -14.2225 -13.9006 -13.7614 -13.5243 -13.4737 -13.0693 -12.9566 -12.7854 -12.6294 -12.1740 -12.0481 -11.8783 -11.8181 -11.7102 -11.5907 -11.4346 -11.2012 -11.1125 -10.7972 -10.6600 -9.6165 -9.5839 -9.0170 1.0470 1.1032 1.9415 1.9951 2.8814 3.3596 3.4898 3.7062 3.9788 4.1646 4.2052 4.3632 4.4582 4.6542 4.8267 4.9274 5.1469 5.4462 5.4710 5.5225 5.7059 5.8264 5.8825 5.9224 6.1418 6.2370 6.4353 6.4799 6.7629 7.0808 7.3455 7.3783 7.5494 7.6498 7.8079 7.8315 7.9443 8.1156 8.2841 8.3258 8.4788 8.6222 8.8494 9.0028 9.1305 9.2231 9.3740 9.4896 9.5485 9.6045 9.7091 9.8041 10.0447 10.2274 10.3636 10.5738 10.7143 10.7679 10.8354 10.8899 11.4324 11.4591 11.7039 11.7880 11.8100 11.9891 12.1743 12.2804 12.4120 12.6111 12.9297 13.1937 13.3121 13.4419 13.5221 13.6059 13.6338 13.7346 13.8300 13.9642 14.0012 14.1959 14.2348 14.4645 14.6500 14.6884 14.7621 14.8854 14.9375 15.1344 15.2917 15.3613 15.5699 15.7656 15.9473 16.1420 16.3322 16.3963 16.5576 16.6966 16.7292 16.9477 17.0688 17.2257 17.4125 17.5818 17.8083 17.8783 18.1141 18.3175 18.6240 18.7790 19.0183 19.1295 19.2977 19.6218 19.7377 19.8399 20.1435 20.2656 20.4671 20.5777 20.7442 20.8841 21.0704 21.4177 21.6841 21.7914 21.8715 22.0051 22.1605 22.6208 22.6625 22.8827 23.0808 23.2746 23.3972 23.6643 23.8466 24.0215 24.2583 24.4382 24.5634 24.9262 25.2095 25.5603 25.6412 25.7085 26.0292 26.1305 26.3442 26.3682 26.8888 27.1437 27.4178 27.5299 27.6624 27.8379 27.9647 28.2410 28.4185 28.6197 28.6756 28.8864 29.0926 29.3269 29.3742 29.5345 29.7408 30.0727 30.3437 30.4911 30.8362 30.9035 31.1048 31.1877 31.3031 31.6913 31.7530 32.2611 32.3261 32.5258 32.8379 32.8936 33.0641 33.1685 33.7722 33.8480 34.0308 34.1456 34.3597 34.4900 34.6179 34.6808 34.8730 35.0274 35.2381 35.5997 35.8423 35.9485 36.1558 36.3965 36.5645 36.6184 36.7596 37.3917 37.4159 37.5668 37.6118 37.7585 38.0458 38.4318 38.5088 38.6732 38.7707 38.8157 39.3165 39.6984 39.9500 40.2426 40.3201 40.4659 40.5686 40.6632 40.7786 41.1058 41.2448 41.4569 41.5915 41.6624 41.9716 42.0647 42.1749 42.2349 42.3306 42.6284 42.8912 42.9497 43.0349 43.2127 43.7150 43.7433 43.8330 43.8871 44.2667 44.3027 44.3506 44.4650 44.6113 44.7766 44.8845 45.0825 45.3660 45.5527 45.6994 45.9207 46.0218 46.1857 46.3434 46.4082 46.8474 47.0443 47.1948 47.4258 47.5062 47.6364 47.8051 47.8237 48.2187 48.4518 48.6398 48.8931 49.2145 49.3318 49.5678 49.7416 49.9682 50.1580 50.3566 50.5884 50.7293 51.1575 51.5047 51.7167 51.9098 52.2353 52.6219 52.8341 53.0435 53.3013 53.4389 53.7633 53.8169 54.1309 54.2321 54.7666 55.0088 55.2599 55.6381 55.7660 56.2619 56.4687 56.5468 56.8861 57.1140 57.5755 57.6963 57.8308 58.2154 58.6324 58.7912 58.9973 59.0915 59.6001 59.6996 60.0792 60.2975 60.3796 60.5946 60.6336 60.7400 61.1548 61.5029 61.6608 62.0517 62.2151 62.7147 63.1576 63.5820 63.9450 64.3940 64.4970 64.7616 64.8055 65.4052 65.6847 65.9692 66.2272 66.4950 66.8499 67.0367 67.6043 67.7914 68.0714 68.3674 68.6689 68.9547 69.1167 69.6371 69.8744 69.9839 71.0734 71.4009 71.7638 71.9954 72.1600 72.5258 72.8324 73.2469 73.7279 73.8875 74.2617 74.5001 74.6794 74.9073 75.0386 75.5740 75.7019 75.7779 76.0023 76.1849 76.3947 77.1677 77.5172 77.6558 77.9091 78.2726 78.6001 78.9969 79.1078 79.3389 79.4333 79.8236 80.1037 80.2799 80.3420 80.5464 80.7106 80.9784 81.1114 81.3394 81.6688 81.9111 82.0158 82.2083 82.4218 82.5578 82.9009 83.1082 83.3849 83.6755 83.7886 84.1061 84.1872 84.4780 84.8545 85.1631 85.1776 85.4879 85.5391 85.6440 85.9059 86.0044 86.4406 86.6012 86.8295 86.9707 87.1054 87.2942 87.4374 87.6870 87.8652 88.1109 88.1736 88.5136 88.7324 88.8759 89.0554 89.2800 89.3845 89.6431 89.9276 90.2584 90.3291 90.6392 90.8023 91.0619 91.1863 91.4851 91.7238 91.7987 91.9814 92.2385 92.5907 92.7543 93.3049 93.5496 93.7203 93.9181 94.3382 94.5125 94.6213 94.9132 95.3416 95.6401 95.9536 96.2879 96.5523 96.9580 97.1814 97.3123 97.5263 97.6161 97.6988 97.9454 98.3069 98.3694 98.6690 98.7681 99.2110 99.4314 99.7441 99.9809 100.0920 100.4816 100.6533 101.1247 101.2875 101.6027 102.2174 102.4100 102.5104 102.7834 102.9536 103.2526 103.4288 103.8563 104.1310 104.7556 104.9035 105.1183 105.3620 105.9401 106.2215 106.2752 106.5019 106.6520 107.0874 107.3487 107.4847 107.6784 107.8144 108.2229 108.7156 108.8867 108.9394 109.2205 109.3651 109.7284 110.0338 110.3845 110.7456 110.9455 111.2025 111.4843 111.6643 111.8272 111.9939 112.2680 112.4043 112.6564 112.7100 112.9320 113.1157 113.4012 113.5362 113.7876 114.2113 114.2405 114.3151 114.6474 114.7680 114.9423 115.1584 115.5433 115.8013 115.8592 116.0164 116.5999 116.7850 117.1743 117.4998 117.6121 117.7544 118.1062 118.4434 118.7706 119.0028 119.1649 119.5128 119.6179 119.7704 120.0318 120.3327 120.3995 120.4683 121.1693 121.4365 121.5493 121.6816 122.2265 122.6010 122.7119 123.3725 123.7214 124.0092 125.5958 126.1721 126.4018 126.7058 126.7598 127.1273 127.3151 128.2561 128.3665 128.6070 129.5161 129.6729 129.7692 130.1543 130.6299 131.2543 131.6169 132.1124 132.3897 133.2881 133.4951 133.6279 133.9591 134.1628 134.4047 134.7166 134.7871 134.9350 135.0167 135.2767 135.9498 136.7213 137.2692 137.9273 138.1617 138.4040 139.3069 140.4833 141.0138 141.1595 141.5506 141.7981 142.3822 142.7854 142.8886 143.1927 143.3186 143.6243 143.7308 144.1841 145.0388 145.1968 145.3234 146.2299 146.5691 146.7085 147.2610 147.4660 147.5853 147.8918 148.1330 148.3685 148.8607 148.8810 149.0064 149.6379 149.8539 150.0123 150.1537 150.6899 151.1111 152.1118 152.2559 152.5149 152.8697 153.1009 153.1753 153.3094 154.0002 154.4085 154.6713 154.7852 155.1232 155.8216 155.9950 156.3560 156.9363 156.9993 157.3356 158.2250 158.4468 159.7615 159.9311 161.2609 161.8128 163.4526 164.0215 166.7408 168.2027 168.7857 170.9052 171.6111 174.4012 175.9970 177.2751 177.8919 180.0110 181.0843 183.0143 183.4500 184.9823 186.1944 187.0095 188.4353 189.0688 189.5219 189.7501 190.7254 191.1030 191.6874 194.3417 195.3615 196.4101 199.0149 200.3892 202.2615 214.3268 214.8687 222.3499 223.7976 224.1751 227.7887 229.3405 230.0977 237.8219 248.1988 256.4179 260.8627 295.6257 299.4125 312.8399 455.1625 530.8804 613.4646 624.0364 630.5973 632.1315 633.8332 634.4612 635.9306 641.1233 646.2464 646.8730 650.1299 715.8975 1195.3518 1203.7894 1207.2765 -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 -0.027358 -0.060632 -0.191722 0.837861 -0.346673 -0.352699 -0.631568 -0.063742 -0.080804 -0.268436 0.223861 0.024192 0.003223 -0.162762 -0.231037 -0.073895 -0.083684 -0.062006 0.112399 0.132799 0.048272 0.071198 0.086374 0.092009 0.088639 0.114294 0.098914 0.151224 0.093383 0.101829 0.075150 0.131028 0.150369 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 35.0274 17.0606 16.1917 14.1621 8.3467 8.3527 8.6316 6.0637 6.0808 6.2684 5.7761 5.9758 5.9968 6.1628 6.2310 6.0739 6.0837 6.0620 0.8876 0.8672 0.9517 0.9288 0.9136 0.9080 0.9114 0.8857 0.9011 0.8488 0.9066 0.8982 0.9248 0.8690 0.8496 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 -0.0274 -0.0606 -0.1917 0.8379 -0.3467 -0.3527 -0.6316 -0.0637 -0.0808 -0.2684 0.2239 0.0242 0.0032 -0.1628 -0.2310 -0.0739 -0.0837 -0.0620 0.1124 0.1328 0.0483 0.0712 0.0864 0.0920 0.0886 0.1143 0.0989 0.1512 0.0934 0.1018 0.0752 0.1310 0.1504 1.2237 1.2455 2.2910 5.4736 2.0795 2.1473 1.9721 3.8525 3.8959 3.9625 3.7662 3.8571 3.9989 3.9774 3.9073 3.9020 3.8709 3.9838 1.0277 1.0027 1.0202 1.0122 1.0007 1.0035 1.0010 0.9889 1.0013 1.0104 1.0070 1.0106 1.0170 1.0086 0.9934 1.2237 1.2455 2.2910 5.4736 2.0795 2.1473 1.9721 3.8525 3.8959 3.9625 3.7662 3.8571 3.9989 3.9774 3.9073 3.9020 3.8709 3.9838 1.0277 1.0027 1.0202 1.0122 1.0007 1.0035 1.0010 0.9889 1.0013 1.0104 1.0070 1.0106 1.0170 1.0086 0.9934 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1764 1.0758 1.1442 0.9243 1.0546 1.2673 1.8709 0.8719 0.8415 0.9494 0.9968 0.9697 0.9448 0.9917 0.9938 0.9926 0.9939 0.9975 1.3466 1.3806 0.9699 0.9775 0.9899 1.3941 1.4344 0.9792 0.9895 0.9841 0.9733 1.3666 0.9631 1.3494 0.9777 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 -0.019251921 -4428.072523644867 -58.51865 57.99226 -0.52640 1.78873 -1.84811 -0.05938 -6.31797 7.57480 1.25683 1.36390 3.46677