Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-2.7381,-2.2299,-2.5341;-.8216,1.0631,1.3299;3.3687,-1.129,-.1404;3.5268,3.2458,1.4137;-.6254,.7068,-1.9569;-2.8306,1.0155,-1.7289;1.4511,-.0893,.5403;1.5288,2.1357,1.3278;-1.3211,-.5493,.7919;-1.7661,-.7277,-.5152;-1.322,-1.6085,1.6873;-2.1996,-1.9858,-.909;-1.7538,-2.8582,1.2721;-2.1919,-3.0543,-.0277;.9171,1.0092,1.0199;2.7637,-.0563,.3404;2.8405,2.1537,1.125;3.5351,1.0628,.6178;-1.8157,.4298,-1.4628;2.5847,-2.2846,-.423;2.8306,4.3776,1.9265;-.9854,-1.4569,2.7039;-1.7522,-3.689,1.9646;-2.5286,-4.0298,-.3512;4.6032,1.0836,.4545;1.8265,-2.0842,-1.1809;2.0994,-2.6736,.4727;3.2822,-3.0275,-.8019;3.5873,5.1435,2.0774;2.3482,4.1587,2.8794;2.0838,4.7464,1.2228;-.6727,1.4769,-2.548; 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 1154 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 827 ENuc 1978.6677112812 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 6.027e-06 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.419 sec 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-2.7381,-2.2299,-2.5341;-.8216,1.0631,1.3299;3.3687,-1.129,-.1404;3.5268,3.2458,1.4137;-.6254,.7068,-1.9569;-2.8306,1.0155,-1.7289;1.4511,-.0893,.5403;1.5288,2.1357,1.3278;-1.3211,-.5493,.7919;-1.7661,-.7277,-.5152;-1.322,-1.6085,1.6873;-2.1996,-1.9858,-.909;-1.7538,-2.8582,1.2721;-2.1919,-3.0543,-.0277;.9171,1.0092,1.0199;2.7637,-.0563,.3404;2.8405,2.1537,1.125;3.5351,1.0628,.6178;-1.8157,.4298,-1.4628;2.5847,-2.2846,-.423;2.8306,4.3776,1.9265;-.9854,-1.4569,2.7039;-1.7522,-3.689,1.9646;-2.5286,-4.0298,-.3512;4.6032,1.0836,.4545;1.8265,-2.0842,-1.1809;2.0994,-2.6736,.4727;3.2822,-3.0275,-.8019;3.5873,5.1435,2.0774;2.3482,4.1587,2.8794;2.0838,4.7464,1.2228;-.6727,1.4769,-2.548; 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" 315.6680999999998 AuxInfo=1/0/N:20,21,13,14,11,18,12,9,16,17,10,19,15,1,7,8,5,6,3,4,2/E:(1,2)(9,10)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:32nClSOOOO1N2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s2;s9;s9;s1s10;s11;s12s13;s2s7s8;s3s7;s4s8;s16s17;s5s6s10;s3;s4;s11;s13;s14;s18;s20;s20;s20;s21;s21;s21;s5;/rC:-2.7381,-2.2299,-2.5341;-.8216,1.0631,1.3299;3.3687,-1.129,-.1404;3.5268,3.2458,1.4137;-.6254,.7068,-1.9569;-2.8306,1.0155,-1.7289;1.4511,-.0893,.5403;1.5288,2.1357,1.3278;-1.3211,-.5493,.7919;-1.7661,-.7277,-.5152;-1.322,-1.6085,1.6873;-2.1996,-1.9858,-.909;-1.7538,-2.8582,1.2721;-2.1919,-3.0543,-.0277;.9171,1.0092,1.0199;2.7637,-.0563,.3404;2.8405,2.1537,1.125;3.5351,1.0628,.6178;-1.8157,.4298,-1.4628;2.5847,-2.2846,-.423;2.8306,4.3776,1.9265;-.9854,-1.4569,2.7039;-1.7522,-3.689,1.9646;-2.5286,-4.0298,-.3512;4.6032,1.0836,.4545;1.8265,-2.0842,-1.1809;2.0994,-2.6736,.4727;3.2822,-3.0275,-.8019;3.5873,5.1435,2.0774;2.3482,4.1587,2.8794;2.0838,4.7464,1.2228;-.6727,1.4769,-2.548; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.6280 1.8900 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 1833 GEPOL Volume 2178.2678 GEPOL Surface-area 1173.0494 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1770.94054195 1978.66771128 -3749.60825323 -6365.83407178 2616.22581855 -0.02946603 -3536.93906976 1765.99852781 2.00279842 84.000032307661 84.000032307661 168.000064615322 -125.429587052396 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5463 -2421.0102 -524.9923 -524.6726 -524.6694 -523.4850 -392.5265 -392.5021 -283.9193 -282.7769 -282.7721 -282.7079 -281.9539 -281.2218 -280.8984 -280.8431 -280.8410 -280.3578 -280.2614 -280.2360 -279.7286 -260.8187 -219.5457 -199.6560 -199.4173 -199.4091 -163.8715 -163.7566 -163.6296 -33.9788 -33.2359 -33.0965 -31.4530 -30.4537 -28.1995 -27.5895 -26.7405 -25.6093 -24.8718 -24.1196 -23.2829 -23.1112 -22.0434 -21.5514 -20.8180 -19.8956 -19.5426 -19.3837 -18.1198 -17.9056 -17.5349 -16.7323 -16.6465 -16.4553 -16.3757 -16.1874 -15.8128 -15.7371 -15.2703 -15.1074 -14.9671 -14.5420 -14.5081 -14.2748 -14.0739 -13.9424 -13.5149 -13.0094 -12.6572 -12.5699 -12.5140 -12.4099 -12.3448 -11.9880 -11.9134 -11.5003 -11.1190 -10.9452 -10.2592 -10.1640 -10.0183 -9.7638 -9.4040 -8.7286 0.6910 0.9593 1.3208 1.7942 2.1493 2.5840 3.2077 3.3428 3.8104 4.0039 4.2005 4.3431 4.6613 4.7963 4.8542 4.9389 5.0029 5.3801 5.5012 5.5515 5.6174 5.8152 5.8702 6.0600 6.1244 6.4340 6.5228 7.2287 7.3100 7.4349 7.5781 7.6210 7.9288 7.9844 8.0616 8.1080 8.2006 8.2167 8.4806 8.6338 8.7262 9.0399 9.1841 9.3540 9.4558 9.5150 9.6833 9.9210 9.9899 10.1501 10.3250 10.3877 10.5289 10.6010 10.7255 10.9039 10.9767 11.1013 11.3797 11.4688 11.6278 11.7178 11.8258 11.9478 11.9935 12.0979 12.2320 12.3848 12.6081 12.8505 12.9446 13.1453 13.1875 13.2801 13.4204 13.5116 13.6855 13.7113 13.9003 14.0675 14.1804 14.2139 14.2772 14.4672 14.6062 14.7806 14.9609 15.0841 15.2382 15.3267 15.3873 15.5767 15.6761 15.9102 15.9604 16.1688 16.4649 16.4973 16.6032 16.7543 17.0199 17.2113 17.3417 17.3751 17.5118 17.7941 17.8850 18.3429 18.3983 18.5216 18.5940 18.6432 18.8153 19.0373 19.1735 19.3318 19.4463 19.5952 19.7177 19.8620 20.2220 20.3914 20.5478 20.6491 20.7267 20.8666 21.0941 21.5702 21.6888 21.8510 22.0633 22.1735 22.3029 22.4102 22.7213 22.8973 23.1489 23.2765 23.3468 23.5422 23.6941 23.8709 24.2309 24.3518 24.6544 24.7715 24.8352 25.0819 25.1494 25.4944 25.6190 25.6892 25.8919 26.0985 26.4199 26.5809 26.9341 27.0834 27.4367 27.6791 27.7659 27.9157 28.0661 28.1661 28.2881 28.7012 28.8221 28.8919 29.0700 29.2208 29.5579 29.7878 29.9661 30.0723 30.3368 30.5027 30.7178 30.9461 31.2091 31.4020 31.6264 31.8259 32.0780 32.3161 32.6228 32.6820 32.7712 33.0359 33.0615 33.1433 33.3599 33.5477 33.9564 34.4531 34.6533 34.7343 34.8101 35.3424 35.5421 35.7262 35.7530 36.1553 36.4381 36.9095 36.9563 37.0388 37.4054 37.5567 37.7485 38.2519 38.3806 38.4747 38.6166 38.9225 39.0988 39.3711 39.4321 39.6604 40.0886 40.2232 40.2857 40.3240 40.7177 41.1840 41.2756 41.4788 41.7222 41.8801 42.1300 42.2457 42.3736 42.5008 42.8537 43.0125 43.2421 43.3945 43.6419 43.9350 44.2341 44.3420 44.3809 44.4546 44.7763 44.9247 44.9981 45.3971 45.6450 45.7755 46.0597 46.2339 46.4571 46.6972 46.9238 46.9958 47.1424 47.5260 47.6751 48.0365 48.1530 48.2451 48.5184 48.7420 48.8771 49.1951 49.4146 49.6606 49.8136 49.9067 50.2227 50.4295 50.7327 50.9903 51.3660 51.8208 51.9630 52.0432 52.4627 52.6805 52.7400 52.9219 53.0613 53.1743 53.2867 53.4411 53.6239 53.8563 53.9830 54.5238 54.6255 54.9848 55.1224 55.3303 55.7280 56.1959 56.3194 56.3401 56.8398 57.0727 57.4047 57.5284 57.6414 57.9128 58.0712 58.4162 58.7381 58.9779 59.2325 59.4152 59.6568 59.8481 60.0076 60.2036 60.3205 60.4839 60.9535 60.9737 61.5943 61.7948 61.8827 62.3352 62.6263 62.6912 63.1876 63.5407 63.6258 63.8641 64.0664 64.3708 64.6461 64.7822 65.0616 65.3366 65.5263 65.6591 65.8260 66.8661 67.0388 67.3622 67.6326 67.8429 68.1869 68.2841 68.4149 68.7793 69.1966 69.3754 69.9648 70.1338 70.7220 71.0144 72.1912 72.3283 72.5874 72.7450 73.3335 73.6863 73.9850 74.5039 74.7076 75.4582 75.6317 75.9320 76.4602 76.6588 76.9110 77.1186 77.3754 77.5621 77.6522 77.7928 77.8855 78.1172 78.1909 78.7431 78.7831 78.9640 79.0033 79.2767 79.7180 80.0732 80.1937 80.4321 80.6639 80.8297 81.0986 81.2559 81.3080 81.4387 81.9134 81.9171 82.0301 82.2289 82.4352 82.5494 82.8388 82.9529 83.1958 83.2707 83.3280 83.4410 83.8561 83.9416 84.1927 84.3021 84.3245 84.4438 84.5586 84.8351 85.3023 85.5018 85.6029 86.1712 86.3128 86.4176 86.5667 86.7319 86.8738 86.9294 87.4323 87.5317 87.6271 87.8096 87.8933 88.0751 88.1910 88.2802 88.3833 88.6243 88.7196 88.8991 89.1077 89.2854 89.4385 89.4575 89.8477 90.0839 90.3154 90.8668 91.1767 91.7226 91.8423 91.9120 92.1080 92.3817 92.5773 92.7637 92.8933 93.0120 93.2161 93.2938 93.3917 93.6310 93.6541 93.8175 94.0482 94.1553 94.3955 94.6610 94.7435 94.8570 95.1038 95.2449 95.3009 95.5666 95.8190 95.9055 96.0580 96.3858 96.4115 96.6674 96.9544 97.2682 97.5420 97.6576 97.8917 98.0868 98.2166 98.5157 98.6982 98.8431 99.2520 99.5876 99.8422 99.9946 100.3748 100.4975 100.9180 100.9950 101.5563 101.6779 102.2468 102.4109 102.6583 102.8035 103.2229 103.7348 104.0311 104.3008 104.4292 104.7438 104.8091 104.9960 105.1006 105.4271 105.5340 105.9481 106.0184 106.3785 106.6261 106.6917 106.9217 107.2567 107.4543 107.5511 107.8951 108.0671 108.1345 108.4234 108.9624 109.3007 109.5605 109.7522 110.2233 110.3917 110.6796 111.0422 111.2581 111.3840 111.6164 111.8977 112.3462 112.5733 113.1340 113.5505 113.6641 114.0164 114.1871 114.2865 114.4904 114.8359 114.9107 115.1414 115.3794 115.7408 116.0101 116.3923 116.4257 116.7823 117.1195 117.3323 117.4986 117.6775 117.8211 117.9681 118.1221 118.2362 118.8864 118.9885 119.4220 119.7102 119.9905 120.4880 120.7544 121.0915 121.6840 121.9768 122.5096 122.8062 122.9350 123.8885 124.0032 124.3495 125.5942 125.8003 125.9726 126.0794 126.5359 126.6176 126.7164 127.1678 128.1520 128.6027 128.6217 128.8499 129.2684 129.8846 130.0627 130.3824 130.9729 131.3485 131.7862 132.5516 132.8984 133.3468 133.6830 134.3762 134.6837 134.7205 134.7993 135.0571 136.2723 136.3447 136.6197 137.1008 137.6428 137.7885 138.4499 139.7662 139.9753 140.4612 140.5600 140.8987 140.9645 141.4223 141.7046 141.8146 142.0531 142.8706 142.9239 143.0832 143.3864 143.6174 143.7936 144.3352 144.7700 144.8349 145.1188 145.7700 146.1702 146.2695 146.5630 147.2465 147.4678 148.0145 148.3728 148.5411 148.6189 149.3094 149.7396 150.3049 150.4321 150.7746 150.8859 151.8830 152.6211 152.6833 153.7672 153.8583 154.1435 154.3179 154.6839 155.1850 155.3414 155.8118 155.9531 156.4409 156.8706 157.3286 159.0781 160.3530 160.4422 161.1863 162.3876 163.4972 164.1526 164.8661 165.4076 165.7349 166.0986 166.7202 167.4104 168.1865 168.4422 170.2770 170.3564 172.6043 175.4162 175.6915 176.0273 176.3131 177.8495 179.1830 180.4472 180.5893 181.5623 184.0771 184.9282 185.1553 185.7326 186.9326 187.0120 187.5433 188.2540 189.0450 189.3524 190.1830 191.0278 191.4711 191.6811 192.3183 192.7546 193.8328 196.1981 200.9618 201.0339 201.1725 203.2679 205.6404 205.9751 206.9536 207.1369 221.9159 223.8622 223.9382 227.4240 229.7766 248.4647 259.5394 264.5058 294.9754 297.6741 312.8061 557.2356 608.6825 625.9116 628.9991 631.3461 632.8254 634.0497 634.4469 634.9567 642.1024 643.3977 645.4210 646.1198 651.6380 713.3169 886.4276 895.5167 1197.3385 1200.7788 1207.7959 1209.4902 -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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.063300 -0.050562 -0.295663 -0.294279 -0.257160 -0.397055 -0.408566 -0.392512 0.106602 -0.003487 -0.135129 0.067113 -0.143193 -0.139654 0.232972 0.406495 0.431691 -0.323670 0.332358 -0.113031 -0.111948 0.138328 0.162049 0.145466 0.141194 0.109345 0.110046 0.131351 0.128910 0.111807 0.111229 0.262251 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0633 16.0506 8.2957 8.2943 8.2572 8.3971 7.4086 7.3925 5.8934 6.0035 6.1351 5.9329 6.1432 6.1397 5.7670 5.5935 5.5683 6.3237 5.6676 6.1130 6.1119 0.8617 0.8380 0.8545 0.8588 0.8907 0.8900 0.8686 0.8711 0.8882 0.8888 0.7377 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 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 -0.0633 -0.0506 -0.2957 -0.2943 -0.2572 -0.3971 -0.4086 -0.3925 0.1066 -0.0035 -0.1351 0.0671 -0.1432 -0.1397 0.2330 0.4065 0.4317 -0.3237 0.3324 -0.1130 -0.1119 0.1383 0.1620 0.1455 0.1412 0.1093 0.1100 0.1314 0.1289 0.1118 0.1112 0.2623 1.2614 2.3915 2.1244 2.1227 2.2012 2.0878 2.9530 2.9614 3.7692 3.6767 3.9985 3.9250 3.9279 3.9863 4.2308 4.0298 3.9907 3.9373 4.3433 3.8597 3.8478 1.0041 0.9866 1.0032 1.0173 0.9946 0.9936 0.9953 0.9937 0.9967 0.9972 0.9884 1.2614 2.3915 2.1244 2.1227 2.2012 2.0878 2.9530 2.9614 3.7692 3.6767 3.9985 3.9250 3.9279 3.9863 4.2308 4.0298 3.9907 3.9373 4.3433 3.8597 3.8478 1.0041 0.9866 1.0032 1.0173 0.9946 0.9936 0.9953 0.9937 0.9967 0.9972 0.9884 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0783 0.9776 1.1459 1.1925 0.8729 1.1888 0.8724 1.2669 0.9231 2.0035 1.4417 1.3409 1.4775 1.3186 1.3395 1.4028 1.3415 0.9127 1.4238 0.9879 1.4006 1.4147 0.9800 0.9774 1.3857 1.3820 0.9741 0.9795 0.9794 0.9839 0.9814 0.9790 0.9791 0 11 1 8 1 14 2 15 2 19 3 16 3 20 4 18 4 31 5 18 6 14 6 15 7 14 7 16 8 9 8 10 9 11 9 18 10 12 10 21 11 13 12 13 12 22 13 23 15 17 16 17 17 24 19 25 19 26 19 27 20 28 20 29 20 30 -0.016144020 -1770.956685969895 16.11979 -14.73320 1.38659 2.82112 -3.83689 -1.01577 9.45424 -8.88230 0.57193 1.81150 4.60447