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:4.838,-.0659,.2743;.1445,2.5263,1.5328;-2.0941,-1.6493,.7492;-2.2485,-.2605,-.7812;-1.0701,.799,-.4125;-3.5107,.6599,-.5433;-2.2097,-.8166,-2.1481;-2.4647,-3.2256,-.1196;-3.9194,-3.6488,-.0533;-4.888,-2.7237,-.7681;.2554,.5311,-.2764;-3.7808,1.3702,.687;.969,1.3193,.6219;.9234,-.4429,-1.0027;-3.704,2.856,.4513;2.3333,1.1512,.7891;2.2864,-.6287,-.8362;2.9828,.1717,.0545;-1.8304,-3.9529,.3879;-2.1069,-3.1465,-1.145;-3.9663,-4.6447,-.5039;-4.218,-3.7724,.9902;-4.9589,-1.7515,-.2787;-4.5972,-2.5587,-1.8066;-5.8911,-3.1511,-.7714;-4.7811,1.0697,.9962;-3.0899,1.0665,1.4767;.3982,-1.0564,-1.7223;-2.6998,3.1713,.1698;-4.4006,3.1739,-.3248;-3.9724,3.3756,1.3719;2.8654,1.782,1.4883;2.785,-1.3939,-1.4152; 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 2234.4571753040 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 7.628e-06 Time for diagonalization 0.256 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 0.397 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:4.838,-.0659,.2743;.1445,2.5263,1.5328;-2.0941,-1.6493,.7492;-2.2485,-.2605,-.7812;-1.0701,.799,-.4125;-3.5107,.6599,-.5433;-2.2097,-.8166,-2.1481;-2.4647,-3.2256,-.1196;-3.9194,-3.6488,-.0533;-4.888,-2.7237,-.7681;.2554,.5311,-.2764;-3.7808,1.3702,.687;.969,1.3193,.6219;.9234,-.4429,-1.0027;-3.704,2.856,.4513;2.3333,1.1512,.7891;2.2864,-.6287,-.8362;2.9828,.1717,.0545;-1.8304,-3.9529,.3879;-2.1069,-3.1465,-1.145;-3.9663,-4.6447,-.5039;-4.218,-3.7724,.9902;-4.9589,-1.7515,-.2787;-4.5972,-2.5587,-1.8066;-5.8911,-3.1511,-.7714;-4.7811,1.0697,.9962;-3.0899,1.0665,1.4767;.3982,-1.0564,-1.7223;-2.6998,3.1713,.1698;-4.4006,3.1739,-.3248;-3.9724,3.3756,1.3719;2.8654,1.782,1.4883;2.785,-1.3939,-1.4152; 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 "1-OCTANOL" 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:4.838,-.0659,.2743;.1445,2.5263,1.5328;-2.0941,-1.6493,.7492;-2.2485,-.2605,-.7812;-1.0701,.799,-.4125;-3.5107,.6599,-.5433;-2.2097,-.8166,-2.1481;-2.4647,-3.2256,-.1196;-3.9194,-3.6488,-.0533;-4.888,-2.7237,-.7681;.2554,.5311,-.2764;-3.7808,1.3702,.687;.969,1.3193,.6219;.9234,-.4429,-1.0027;-3.704,2.856,.4513;2.3333,1.1512,.7891;2.2864,-.6287,-.8362;2.9828,.1717,.0545;-1.8304,-3.9529,.3879;-2.1069,-3.1465,-1.145;-3.9663,-4.6447,-.5039;-4.218,-3.7724,.9902;-4.9589,-1.7515,-.2787;-4.5972,-2.5587,-1.8066;-5.8911,-3.1511,-.7714;-4.7811,1.0697,.9962;-3.0899,1.0665,1.4767;.3982,-1.0564,-1.7223;-2.6998,3.1713,.1698;-4.4006,3.1739,-.3248;-3.9724,3.3756,1.3719;2.8654,1.782,1.4883;2.785,-1.3939,-1.4152; Epsilon 9.8629 Refrac 1.4295 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 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1857 GEPOL Volume 2675.4623 GEPOL Surface-area 1335.5659 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4428.06635024 2234.45717530 -6662.52352555 -10580.80283111 3918.27930556 -0.02001233 -8847.47507210 4419.40872185 2.00195900 94.000038903708 94.000038903708 188.000077807416 -190.170173352809 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 -13141.3881 -2765.5446 -2420.8277 -2103.2310 -1703.9305 -1535.2577 -1535.1900 -1535.1886 -525.0940 -524.5287 -522.8423 -282.2617 -281.8444 -281.6143 -281.3453 -280.6099 -280.5065 -280.3515 -280.3094 -279.5671 -279.2955 -279.0972 -260.8117 -239.9602 -219.3780 -199.6523 -199.4119 -199.3986 -184.4773 -180.8012 -180.4977 -180.4907 -163.6896 -163.5936 -163.4667 -134.2445 -134.2091 -134.1463 -74.9990 -74.9134 -74.9091 -74.6588 -74.6587 -33.4960 -32.1010 -30.0642 -28.0591 -26.7860 -25.4700 -25.3185 -24.1665 -23.8147 -23.5457 -23.1976 -21.5370 -20.8574 -20.4772 -19.8935 -19.0423 -18.5999 -17.6581 -17.0810 -16.5451 -16.1394 -15.9792 -15.5007 -15.3427 -15.0890 -14.9609 -14.8255 -14.7994 -14.0683 -13.9180 -13.8660 -13.5352 -13.1801 -13.0626 -13.0163 -12.7787 -12.5863 -12.4654 -12.2093 -12.0088 -11.6969 -11.6290 -11.4891 -11.4315 -11.1880 -11.0328 -10.8467 -10.6499 -9.7486 -9.5259 -8.8959 1.0205 1.1923 1.9099 2.0964 2.8034 3.3646 3.6193 3.7150 3.9036 4.1002 4.1306 4.4222 4.5310 4.5750 4.8900 5.0912 5.2036 5.3787 5.3983 5.5548 5.6525 5.7373 5.8398 5.9409 6.0665 6.2020 6.3059 6.6996 7.0170 7.0846 7.1486 7.3124 7.4612 7.5940 7.7116 7.8281 7.9139 7.9875 8.2677 8.3166 8.4561 8.6246 8.7028 8.7541 8.8541 8.9928 9.1757 9.2542 9.4391 9.4777 9.6431 9.7238 9.8100 10.1802 10.2876 10.4732 10.5893 10.6781 10.9352 10.9903 11.1530 11.3721 11.5299 11.6291 11.9864 12.1324 12.1615 12.2253 12.3698 12.7123 12.7396 12.8203 13.1086 13.3741 13.4512 13.5358 13.6770 13.7667 13.8256 13.9663 13.9883 14.1036 14.3402 14.3948 14.4410 14.4882 14.5713 14.7612 14.8914 15.1179 15.1352 15.3520 15.5194 15.6409 15.7107 15.7373 16.0671 16.1672 16.3158 16.4396 16.6938 16.7767 17.0850 17.1863 17.3330 17.4338 17.5215 17.8072 17.9926 18.0306 18.1863 18.3673 18.5261 18.7636 19.0465 19.1367 19.3384 19.5535 19.9034 19.9922 20.1345 20.3164 20.5388 20.8004 20.8966 21.3400 21.4991 21.6209 21.7868 21.8476 22.1914 22.3726 22.4958 22.7647 22.9272 23.1206 23.2491 23.5823 23.7045 23.9115 24.1405 24.4412 24.6021 24.9231 25.0490 25.2477 25.5144 25.8234 25.8921 26.1963 26.3112 26.4664 26.7421 27.0353 27.0970 27.1697 27.6063 27.7322 27.8996 27.9869 28.1980 28.3444 28.4281 28.5847 28.7282 28.9981 29.1682 29.4706 29.5323 29.8326 29.9003 30.2627 30.4187 30.8236 30.9654 31.1040 31.3478 31.6105 31.7428 32.1088 32.2195 32.2772 32.4445 32.7730 32.9531 33.1887 33.3966 33.5020 33.7105 33.8639 33.9580 34.1351 34.2261 34.3257 34.3950 34.7660 34.9983 35.1190 35.2610 35.4188 35.6793 35.8707 36.0020 36.2944 36.6013 36.7116 37.1965 37.3373 37.7968 37.9867 38.0953 38.1898 38.5381 38.8090 38.9438 39.1609 39.3801 39.7268 39.7618 40.0425 40.1121 40.3027 40.4917 40.7354 40.8949 41.0998 41.2713 41.3045 41.4478 41.6453 41.7211 41.9091 42.0114 42.2188 42.2918 42.5435 42.6087 42.7057 42.8384 42.9191 43.1696 43.3043 43.4374 43.4934 43.7191 43.9090 44.2677 44.3564 44.4718 44.5764 44.8803 44.9594 45.1374 45.3495 45.4019 45.6754 45.8679 45.9506 46.0974 46.2903 46.4414 46.7025 46.8423 47.0233 47.1942 47.3207 47.4224 47.5933 47.7453 47.7798 48.2976 48.5205 48.9602 49.1101 49.4001 49.6024 49.8555 50.0546 50.2417 50.4353 50.8394 51.4202 51.6614 51.7034 51.7864 51.9104 51.9430 52.4662 52.5709 52.7233 52.9828 53.3428 53.6041 54.0825 54.1681 54.8137 55.0590 55.2004 55.4805 55.5143 55.9681 56.2068 56.5178 56.8501 57.0132 57.1555 57.6614 58.0255 58.5086 58.7044 59.0045 59.0940 59.2429 59.4608 59.6079 59.8026 59.8933 60.1319 60.6393 60.7963 61.1966 61.5313 61.6441 61.7214 61.9789 62.6834 62.8777 63.3322 63.5810 63.9836 64.0441 64.3992 64.5941 65.0225 65.0694 65.2194 65.6895 65.9967 66.3164 66.6600 67.0313 67.3926 67.7672 67.7852 67.9572 68.6393 68.8835 68.9627 69.4451 69.8929 70.2777 70.6607 71.1431 71.2394 71.7667 72.2518 72.4247 72.6642 72.7366 73.0731 73.3417 73.7180 74.0501 74.1402 74.6146 74.9595 75.2145 75.4487 75.5530 75.9058 76.1321 76.3708 77.0824 77.4214 77.5532 77.7910 78.1924 78.2833 78.7768 79.0854 79.2327 79.6088 79.7449 80.0563 80.2246 80.3365 80.5314 80.7490 81.1355 81.2081 81.4200 81.7101 81.9673 82.0543 82.4204 82.4923 82.6297 83.1123 83.1474 83.4068 83.6754 83.7888 83.8796 83.9972 84.2437 84.4798 84.7140 85.1414 85.2795 85.5682 85.7590 86.0544 86.1409 86.2661 86.4016 86.7179 86.9297 87.0320 87.1500 87.4241 87.6421 87.8188 88.1178 88.3251 88.5337 88.5742 88.8562 89.0655 89.2971 89.4033 89.5381 89.7802 89.8325 90.1043 90.1203 90.2106 90.6355 90.8957 91.1238 91.6433 91.8691 92.0417 92.1869 92.5572 92.7907 93.0293 93.3227 93.4448 93.8333 94.2040 94.4289 94.8200 94.9419 95.1652 95.5204 95.7517 95.9558 96.0731 96.3425 96.7259 96.9742 97.2267 97.5571 97.6837 98.0389 98.1776 98.2532 98.4315 98.9264 99.0701 99.3862 99.9103 99.9416 100.6873 100.7995 100.9788 101.1461 101.2910 101.3881 101.6821 102.1636 102.2660 102.4035 102.4906 102.9499 103.3583 103.4372 103.8901 104.0472 104.5981 104.8012 105.0898 105.3837 105.6561 105.8474 105.9705 106.4904 107.2003 107.2869 107.4256 107.5189 107.7066 107.7655 108.0997 108.2845 108.5435 108.9555 109.2477 109.9379 110.0544 110.3981 110.7858 110.8576 111.0015 111.1922 111.5204 111.5990 111.7822 111.9417 112.0615 112.4258 112.5049 112.9619 113.1619 113.3024 113.3858 113.8341 113.9391 114.0912 114.3207 114.6935 114.8190 114.9136 115.0113 115.2819 115.4704 115.5982 115.8097 116.4220 117.1550 117.2457 117.3586 117.3998 117.9301 118.0032 118.3471 118.6382 118.8152 119.0668 119.4282 119.5966 119.9788 120.0155 120.1281 120.5136 120.6601 121.1268 121.3559 121.4841 121.7132 122.4065 122.8587 122.9039 123.2038 123.5238 123.8089 125.4497 125.6569 126.1174 126.2933 126.6141 126.6823 127.2697 127.4615 128.5075 128.6363 129.0820 129.3885 129.4622 129.7036 130.4575 130.6308 131.3746 131.7998 132.4076 133.0399 133.1983 133.3374 133.7555 133.7940 134.3312 134.7716 134.8651 135.0437 135.1259 135.2988 136.2395 136.4537 137.1446 137.9960 138.1506 138.3591 138.7047 140.3372 141.1214 141.3952 141.6021 141.6807 141.9078 142.6301 142.8872 143.1548 143.4343 143.6997 143.7138 144.2078 145.1269 145.2781 145.6472 146.2267 146.6863 147.0407 147.2077 147.4064 147.6906 147.9558 148.1192 148.2203 148.3655 148.5122 149.3328 149.5579 149.8823 150.2619 150.6400 150.7496 150.9679 151.2452 151.8089 152.1762 152.2081 152.6632 153.1035 153.3479 153.8272 154.0174 154.2619 154.7258 154.8117 155.6630 156.0123 156.6532 156.7949 156.9136 157.4204 157.9442 158.1527 158.8727 159.4126 161.4543 161.7908 163.4797 163.8110 167.5927 168.3614 168.4554 169.7086 172.9260 173.9086 176.0562 177.3111 178.0233 180.1665 181.2512 182.7324 183.0439 185.9600 187.1719 187.5071 188.0699 188.9322 189.7094 190.2608 191.2799 191.5353 191.7320 192.6764 195.2282 197.2526 198.1731 202.4064 203.6289 214.6322 215.1082 221.9029 223.3625 223.5261 227.8611 229.6078 229.8150 237.7209 248.4446 255.8326 260.8699 295.1948 298.8484 312.7682 457.4220 530.1502 610.0840 624.3033 630.7752 631.4780 633.9207 634.3124 636.6184 640.5869 646.4215 647.3642 650.1417 714.8922 1196.0374 1204.6406 1207.6891 -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 -0.029647 -0.064663 -0.189078 0.812536 -0.322778 -0.342238 -0.592590 -0.080195 -0.082177 -0.265480 0.231062 0.050210 -0.015788 -0.180216 -0.243283 -0.049278 -0.089102 -0.076712 0.128329 0.116299 0.074625 0.066905 0.066914 0.086161 0.098334 0.110373 0.087903 0.151148 0.073694 0.095474 0.095665 0.129027 0.148566 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 35.0296 17.0647 16.1891 14.1875 8.3228 8.3422 8.5926 6.0802 6.0822 6.2655 5.7689 5.9498 6.0158 6.1802 6.2433 6.0493 6.0891 6.0767 0.8717 0.8837 0.9254 0.9331 0.9331 0.9138 0.9017 0.8896 0.9121 0.8489 0.9263 0.9045 0.9043 0.8710 0.8514 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 -0.0296 -0.0647 -0.1891 0.8125 -0.3228 -0.3422 -0.5926 -0.0802 -0.0822 -0.2655 0.2311 0.0502 -0.0158 -0.1802 -0.2433 -0.0493 -0.0891 -0.0767 0.1283 0.1163 0.0746 0.0669 0.0669 0.0862 0.0983 0.1104 0.0879 0.1511 0.0737 0.0955 0.0957 0.1290 0.1486 1.2227 1.2495 2.2672 5.5109 2.1433 2.1084 2.0123 3.8582 3.8852 3.9287 3.7819 3.8349 3.9966 3.9717 3.9451 3.8859 3.9053 4.0030 1.0030 1.0296 1.0089 1.0116 1.0099 1.0107 1.0077 0.9952 1.0021 1.0177 1.0203 1.0056 1.0056 1.0095 0.9946 1.2227 1.2495 2.2672 5.5109 2.1433 2.1084 2.0123 3.8582 3.8852 3.9287 3.7819 3.8349 3.9966 3.9717 3.9451 3.8859 3.9053 4.0030 1.0030 1.0296 1.0089 1.0116 1.0099 1.0107 1.0077 0.9952 1.0021 1.0177 1.0203 1.0056 1.0056 1.0095 0.9946 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1704 1.1033 1.1411 0.9219 1.0585 1.2367 1.9025 0.9983 0.8208 0.9543 0.9765 0.9797 0.9306 0.9901 1.0047 0.9861 0.9940 0.9935 1.3148 1.3679 0.9730 0.9781 0.9862 1.4048 1.4514 0.9549 0.9878 0.9888 0.9844 1.3551 0.9655 1.3631 0.9735 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 -0.017765659 -4428.084115902441 -81.08976 80.45008 -0.63968 -13.42822 12.75108 -0.67714 -5.12987 6.48963 1.35975 1.64823 4.18946