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:4.4726,-.4283,1.0458;.6346,.2038,-2.8502;-2.3145,-1.1664,.874;-2.5185,.6456,-.1017;-1.0767,1.0826,-.7027;-2.6503,1.6838,1.0936;-3.543,.6849,-1.164;-2.8408,-2.3375,-.4335;-1.8306,-2.5139,-1.551;-2.2763,-3.597,-2.5233;.158,.7372,-.2507;-3.9108,1.8605,1.7857;1.0867,.3017,-1.1917;.5354,.834,1.0794;-4.7119,2.9808,1.1737;2.3741,-.0434,-.8148;1.818,.486,1.4714;2.7273,.0469,.5223;-3.8161,-2.0265,-.8068;-2.9859,-3.2726,.1114;-1.705,-1.5728,-2.0896;-.8569,-2.7687,-1.1275;-2.3738,-4.5646,-2.0275;-3.24,-3.3571,-2.9759;-1.5537,-3.7126,-3.3317;-4.4762,.9251,1.7909;-3.6406,2.0854,2.8162;-.1592,1.1942,1.8267;-4.1448,3.912,1.1537;-5.0336,2.7449,.1594;-5.6053,3.1481,1.7772;3.0769,-.3792,-1.5655;2.087,.567,2.5156; 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 2245.2805871542 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 7.435e-06 Time for diagonalization 0.254 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.136 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:4.4726,-.4283,1.0458;.6346,.2038,-2.8502;-2.3145,-1.1664,.874;-2.5185,.6456,-.1017;-1.0767,1.0826,-.7027;-2.6503,1.6838,1.0936;-3.543,.6849,-1.164;-2.8408,-2.3375,-.4335;-1.8306,-2.5139,-1.551;-2.2763,-3.597,-2.5233;.158,.7372,-.2507;-3.9108,1.8605,1.7857;1.0867,.3017,-1.1917;.5354,.834,1.0794;-4.7119,2.9808,1.1737;2.3741,-.0434,-.8148;1.818,.486,1.4714;2.7273,.0469,.5223;-3.8161,-2.0265,-.8068;-2.9859,-3.2726,.1114;-1.705,-1.5728,-2.0896;-.8569,-2.7687,-1.1275;-2.3738,-4.5646,-2.0275;-3.24,-3.3571,-2.9759;-1.5537,-3.7126,-3.3317;-4.4762,.9251,1.7909;-3.6406,2.0854,2.8162;-.1592,1.1942,1.8267;-4.1448,3.912,1.1537;-5.0336,2.7449,.1594;-5.6053,3.1481,1.7772;3.0769,-.3792,-1.5655;2.087,.567,2.5156; 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:4.4726,-.4283,1.0458;.6346,.2038,-2.8502;-2.3145,-1.1664,.874;-2.5185,.6456,-.1017;-1.0767,1.0826,-.7027;-2.6503,1.6838,1.0936;-3.543,.6849,-1.164;-2.8408,-2.3375,-.4335;-1.8306,-2.5139,-1.551;-2.2763,-3.597,-2.5233;.158,.7372,-.2507;-3.9108,1.8605,1.7857;1.0867,.3017,-1.1917;.5354,.834,1.0794;-4.7119,2.9808,1.1737;2.3741,-.0434,-.8148;1.818,.486,1.4714;2.7273,.0469,.5223;-3.8161,-2.0265,-.8068;-2.9859,-3.2726,.1114;-1.705,-1.5728,-2.0896;-.8569,-2.7687,-1.1275;-2.3738,-4.5646,-2.0275;-3.24,-3.3571,-2.9759;-1.5537,-3.7126,-3.3317;-4.4762,.9251,1.7909;-3.6406,2.0854,2.8162;-.1592,1.1942,1.8267;-4.1448,3.912,1.1537;-5.0336,2.7449,.1594;-5.6053,3.1481,1.7772;3.0769,-.3792,-1.5655;2.087,.567,2.5156; 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 1874 GEPOL Volume 2679.6548 GEPOL Surface-area 1352.5701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4428.06732280 2245.28058715 -6673.34790996 -10602.61267478 3929.26476482 -0.02170941 -8847.46725849 4419.39993569 2.00196121 93.999981479881 93.999981479881 187.999962959762 -190.166912883930 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 -13141.3988 -2765.5260 -2420.8534 -2103.2132 -1703.9414 -1535.2687 -1535.2009 -1535.1997 -525.0281 -524.5743 -522.8160 -282.2406 -281.8480 -281.6366 -281.3237 -280.5987 -280.5066 -280.3579 -280.3214 -279.5570 -279.2871 -279.1536 -260.7934 -239.9713 -219.4007 -199.6341 -199.3936 -199.3800 -184.4596 -180.8123 -180.5089 -180.5015 -163.7121 -163.6132 -163.4929 -134.2255 -134.1896 -134.1306 -75.0102 -74.9245 -74.9198 -74.6698 -74.6696 -33.4449 -32.1043 -30.0304 -28.0514 -26.7848 -25.4885 -25.3248 -24.2021 -23.8185 -23.5470 -23.2180 -21.4476 -20.7378 -20.3266 -19.9030 -19.1889 -18.7081 -17.7512 -16.9183 -16.5426 -16.2301 -15.9315 -15.6428 -15.3918 -15.1045 -14.9058 -14.8167 -14.4053 -14.0612 -13.9726 -13.6914 -13.5765 -13.4424 -13.0753 -12.9503 -12.7513 -12.5839 -12.3387 -12.1602 -12.0281 -11.8831 -11.6395 -11.5381 -11.3602 -11.2400 -11.0322 -10.7710 -10.6588 -9.7801 -9.5199 -8.9234 1.0006 1.1440 1.9268 2.2020 3.0441 3.2905 3.3816 3.8105 3.8936 4.1241 4.2421 4.3114 4.5121 4.5820 4.6801 4.8808 5.1010 5.4018 5.5071 5.5523 5.7240 5.8699 5.9677 5.9694 6.0338 6.2472 6.2741 6.4386 6.7564 6.7640 7.2844 7.3485 7.3946 7.5404 7.6266 7.6450 7.9191 8.0603 8.1662 8.2843 8.4415 8.5858 8.6292 8.8948 9.0321 9.1913 9.2978 9.3914 9.5031 9.5840 9.6667 9.7704 9.9053 10.2336 10.3884 10.4369 10.4755 10.6099 10.8382 10.8879 11.1473 11.2265 11.4511 11.6238 11.7673 12.0321 12.1060 12.3020 12.4088 12.5794 12.7364 12.9868 13.1448 13.1742 13.3679 13.5128 13.5767 13.6850 13.7736 13.9166 13.9910 14.0591 14.2683 14.3385 14.4616 14.6393 14.7466 14.8543 14.8960 14.9896 15.1545 15.3727 15.4158 15.5736 15.7086 15.9265 16.0388 16.1216 16.3677 16.4612 16.4865 16.6690 16.8379 17.0574 17.2656 17.3978 17.5389 17.6639 17.8283 18.0489 18.2124 18.2488 18.5542 18.6490 18.8084 19.0662 19.2488 19.5893 19.6905 19.8837 20.1929 20.3984 20.6250 20.8280 20.9219 21.4246 21.7495 21.7724 21.8487 22.0280 22.1550 22.3956 22.4976 22.8541 23.2496 23.3112 23.6077 23.8240 23.9640 24.0569 24.0959 24.4661 24.4912 24.7483 25.0331 25.0862 25.3455 25.6616 25.9035 26.2511 26.5316 26.5771 26.7969 26.9529 27.0599 27.2795 27.3290 27.7861 27.9138 28.0576 28.2053 28.2534 28.3594 28.6281 28.7921 28.9720 29.0932 29.3712 29.6272 29.7263 29.9090 30.1624 30.3061 30.4305 30.8810 31.1768 31.2657 31.4475 31.4862 32.0433 32.2556 32.3284 32.5691 32.8894 33.0178 33.2071 33.4856 33.5343 33.7550 33.9769 34.1775 34.2548 34.4587 34.6121 34.6986 34.9351 35.1184 35.3872 35.4670 35.6586 35.7739 35.8530 36.0953 36.2467 36.7492 36.8562 37.0761 37.3311 37.8191 37.9115 38.2436 38.3039 38.4101 38.7413 38.7700 38.9467 39.1294 39.3663 39.7053 39.8593 40.1349 40.3146 40.4453 40.5126 40.8141 41.0659 41.1646 41.2880 41.4347 41.4407 41.5234 41.6849 41.9649 42.0102 42.1997 42.3035 42.3444 42.4734 42.6376 42.6785 42.7321 43.0390 43.3848 43.5362 43.6793 44.0948 44.1805 44.3103 44.3708 44.6720 44.9484 44.9961 45.1021 45.3407 45.4469 45.5238 45.7074 45.9577 46.1945 46.2200 46.4646 46.7095 46.7374 46.9612 47.2547 47.3829 47.5775 47.7025 47.8786 48.1532 48.4286 48.5891 48.9660 49.1233 49.5908 49.7922 49.9252 50.1710 50.2412 50.4887 50.9325 51.3079 51.5407 51.6921 51.7691 51.7921 52.1246 52.4180 52.6592 53.0385 53.1576 53.3417 53.6373 53.9448 54.2610 54.5178 54.8727 55.0607 55.2581 55.7036 55.8263 55.9219 56.7329 56.7356 57.0231 57.2625 57.5351 57.8011 58.1463 58.3059 58.5018 58.9168 58.9960 59.2874 59.5563 59.7862 59.8601 60.0859 60.2205 60.5719 61.0788 61.2785 61.4415 61.8409 62.2963 62.5038 62.5430 62.9349 63.3454 63.6952 64.1569 64.1966 64.4270 64.7357 65.1994 65.2588 65.6845 66.0465 66.1975 66.3385 66.9612 67.4421 67.5395 67.9348 68.1385 68.3703 68.8201 68.9659 69.5786 69.9971 70.2970 70.8380 71.2823 71.3214 71.6837 71.8516 72.6392 72.8030 72.9567 73.2065 73.2888 73.6625 74.0201 74.1486 74.3700 74.7207 75.2641 75.5767 75.6768 75.9342 76.2344 76.3252 77.0504 77.3541 77.6476 77.9481 78.2012 78.6130 78.8566 79.0628 79.3873 79.6659 79.7208 79.9968 80.0847 80.2958 80.5989 80.7912 80.9116 81.0286 81.2211 81.3273 81.5187 81.9983 82.3326 82.6742 82.7143 82.8789 83.1608 83.3975 83.7245 83.7575 83.8514 84.0065 84.2785 84.3184 85.0380 85.1838 85.2901 85.3981 85.5675 85.9014 85.9225 86.1725 86.3349 86.7970 86.8540 86.9725 86.9965 87.1632 87.2629 87.9208 88.1324 88.2556 88.3778 88.5471 88.8951 89.1728 89.2332 89.3634 89.5663 89.6418 89.9002 89.9472 90.2992 90.4024 90.5827 90.6966 91.3439 91.3690 91.7700 91.9102 92.0272 92.6055 92.7947 92.9192 93.2469 93.3630 93.5269 94.1783 94.3239 94.4073 94.6517 94.6682 95.2113 95.8758 96.1638 96.2575 96.7971 96.8807 96.9059 97.2996 97.4764 97.5899 97.8927 97.9458 98.1138 98.2375 98.5247 98.9528 99.0884 99.3553 99.9158 100.0392 100.3519 100.6395 100.8832 101.3855 101.5694 101.8711 102.2172 102.3313 102.4527 102.7013 103.3137 103.5413 103.7642 103.9140 104.6055 104.9284 105.1031 105.2659 105.6442 105.8443 106.0785 106.3225 106.8132 107.1584 107.2220 107.4402 107.5068 107.6097 107.9146 108.1959 108.4089 108.7091 109.2537 109.3587 109.4811 109.8682 110.1071 110.4434 110.8642 110.9339 111.3265 111.5077 111.5795 111.7313 111.8223 112.0156 112.3398 112.6314 112.7957 112.8573 113.1919 113.4616 113.7431 113.9915 114.1356 114.2026 114.4343 114.6185 114.8537 114.8685 114.9607 115.5028 115.5901 115.8235 116.4000 116.6445 116.9396 117.2307 117.4136 117.8383 117.9771 118.3498 118.7401 118.9333 119.0406 119.3761 119.5128 119.6135 119.8265 120.0001 120.1385 120.6547 121.0851 121.2223 121.2694 121.5212 122.1091 122.4623 122.7954 123.2049 123.5439 123.8965 125.3640 126.0790 126.3554 126.5185 126.5350 126.8720 127.0100 127.9535 128.2877 128.3638 129.2779 129.5179 129.6808 129.9729 130.3604 130.8753 131.3123 131.9144 132.1631 133.2476 133.3705 133.4327 133.7609 133.9763 134.2760 134.4417 134.6121 134.7619 135.1185 135.1642 135.8406 136.6233 137.2056 137.6258 137.7622 138.2784 138.3120 140.5342 140.9624 141.4137 141.5994 141.9933 142.1495 142.6030 142.6486 143.1412 143.1899 143.3932 143.6917 143.9414 145.0109 145.3776 145.5055 146.0338 146.4653 146.7997 147.0577 147.3738 147.6474 147.7068 148.0433 148.2325 148.2876 148.6350 148.9135 149.3732 149.6104 149.7537 150.4192 150.6034 151.1135 151.9039 152.0124 152.5785 152.7135 152.7796 152.8974 153.6935 153.8376 154.1609 154.2681 154.5734 154.6957 155.3165 156.1116 156.5224 156.6439 156.7498 157.2830 158.0280 158.1357 158.4165 159.5269 160.5472 161.9713 162.8786 165.0484 166.1485 168.2418 169.2037 170.1995 172.5224 174.2909 175.7863 176.8116 177.2489 179.5282 181.8138 183.7840 184.0677 184.3974 185.8943 187.0242 188.0234 189.1905 190.0635 190.1851 190.3778 191.2098 191.6813 193.4099 195.3508 197.2134 198.9718 201.7192 202.9922 214.5052 214.9472 222.3948 223.1708 223.7109 227.7032 229.6037 230.0569 236.9497 248.1889 256.3055 261.2069 295.8048 298.2698 312.8579 456.5138 530.9989 610.2771 624.2294 630.7333 631.4798 633.9845 634.1761 635.9476 640.1514 646.0073 646.3344 650.0442 715.3201 1195.2385 1203.3745 1207.2776 -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 -0.028372 -0.064624 -0.178185 0.798944 -0.329859 -0.338285 -0.599046 -0.071296 -0.082170 -0.266345 0.216858 0.049445 0.000630 -0.167758 -0.242684 -0.052185 -0.099554 -0.068094 0.117474 0.125786 0.044907 0.069208 0.085554 0.086062 0.093052 0.090518 0.105540 0.161610 0.088224 0.081891 0.095175 0.128944 0.148633 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 35.0284 17.0646 16.1782 14.2011 8.3299 8.3383 8.5990 6.0713 6.0822 6.2663 5.7831 5.9506 5.9994 6.1678 6.2427 6.0522 6.0996 6.0681 0.8825 0.8742 0.9551 0.9308 0.9144 0.9139 0.9069 0.9095 0.8945 0.8384 0.9118 0.9181 0.9048 0.8711 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 -0.0284 -0.0646 -0.1782 0.7989 -0.3299 -0.3383 -0.5990 -0.0713 -0.0822 -0.2663 0.2169 0.0494 0.0006 -0.1678 -0.2427 -0.0522 -0.0996 -0.0681 0.1175 0.1258 0.0449 0.0692 0.0856 0.0861 0.0931 0.0905 0.1055 0.1616 0.0882 0.0819 0.0952 0.1289 0.1486 1.2239 1.2454 2.2878 5.4956 2.1188 2.1107 2.0169 3.8523 3.8877 3.9632 3.8156 3.8576 3.9612 3.9533 3.9394 3.9025 3.9172 4.0063 1.0236 1.0033 1.0322 1.0118 1.0010 1.0009 1.0039 1.0038 0.9915 1.0085 1.0045 1.0189 1.0073 1.0105 0.9947 1.2239 1.2454 2.2878 5.4956 2.1188 2.1107 2.0169 3.8523 3.8877 3.9632 3.8156 3.8576 3.9612 3.9533 3.9394 3.9025 3.9172 4.0063 1.0236 1.0033 1.0322 1.0118 1.0010 1.0009 1.0039 1.0038 0.9915 1.0085 1.0045 1.0189 1.0073 1.0105 0.9947 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1727 1.0890 1.1559 0.9276 1.0765 1.1936 1.9183 0.9829 0.8360 0.9470 0.9951 0.9684 0.9470 0.9932 0.9917 0.9964 0.9934 0.9935 1.3246 1.3699 0.9782 0.9832 0.9778 1.4046 1.4539 0.9507 0.9879 0.9845 0.9840 1.3657 0.9633 1.3632 0.9744 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 -0.017471589 -4428.084794389843 -72.42884 72.09222 -0.33662 -3.35122 2.68520 -0.66602 -7.38765 9.13515 1.74751 1.90018 4.82987