Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 35 36 Cl N N N N C C C C 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 H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1638.9018575231 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.302e-06 Time for diagonalization 0.280 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.220 sec Total time needed 0.503 sec 17 7 7 7 7 6 6 6 6 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 1 1 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.4s) GEPOL surface points 1456 GEPOL Volume 2271.7950 GEPOL Surface-area 1136.7535 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1261.11477244 1638.90185752 -2900.01662996 -4974.70028046 2074.68365050 -0.03221966 -2518.04421747 1256.92944503 2.00332980 76.000084829479 76.000084829479 152.000169658959 -100.363250356885 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3994 -395.0410 -393.2493 -392.6795 -392.3758 -281.6682 -281.6285 -281.5308 -281.3747 -281.0472 -280.9310 -280.5694 -280.1931 -280.1756 -280.1615 -280.1441 -279.9995 -279.4538 -279.3440 -279.0527 -260.7000 -199.5339 -199.3055 -199.2969 -33.2146 -28.6118 -28.1339 -27.8535 -26.9875 -26.2921 -25.7137 -24.6746 -24.0756 -23.3038 -22.9784 -21.7604 -20.6058 -20.3066 -19.9385 -19.4669 -19.2890 -18.8093 -17.9191 -17.6811 -16.7899 -16.2832 -15.8278 -15.6858 -15.4717 -15.1578 -14.9483 -14.6204 -14.5248 -14.3506 -14.1078 -13.9814 -13.7750 -13.7480 -13.2672 -12.9573 -12.6925 -12.5418 -12.3036 -12.0773 -12.0394 -11.8880 -11.8575 -11.5541 -11.3734 -11.2737 -11.2591 -10.7079 -10.6221 -9.9214 -9.7731 -9.1775 1.0953 1.2521 2.0677 2.7336 2.8074 2.9361 3.4188 3.4464 3.6977 3.7712 3.9863 4.5291 4.5707 4.6704 4.8523 4.8945 5.0065 5.1990 5.3100 5.3852 5.5053 5.7077 5.8068 5.8715 5.9083 6.2130 6.4304 6.5198 6.5763 6.8515 6.9295 7.0621 7.1266 7.3782 7.6685 7.7463 7.9536 8.0042 8.3086 8.4322 8.4493 8.5991 8.6177 8.8164 8.9096 9.0044 9.3280 9.4151 9.4689 9.7534 9.8176 9.9334 10.2033 10.3128 10.3769 10.4822 10.6041 10.8554 11.0279 11.1502 11.2911 11.3118 11.4789 11.6533 11.8044 11.8729 12.1271 12.2058 12.2723 12.3603 12.4284 12.6537 12.7237 12.7880 12.9544 13.1530 13.2436 13.3354 13.4607 13.6129 13.7985 13.8849 13.9768 14.0456 14.2614 14.2877 14.5644 14.6471 14.7618 14.8779 14.9733 15.0549 15.1088 15.2142 15.2323 15.3838 15.4504 15.5651 15.8191 15.8537 15.9843 16.0952 16.2729 16.4256 16.5100 16.6151 16.7943 16.9139 17.0960 17.2028 17.3543 17.5222 17.7093 17.8470 17.9494 18.2126 18.3827 18.4293 18.5724 18.8477 18.9169 19.0189 19.2354 19.4284 19.5814 19.9187 20.1391 20.3587 20.6383 20.7745 20.7909 21.0672 21.3731 21.4493 21.6523 21.8374 21.9459 22.1748 22.3981 22.4936 22.6639 22.8929 23.1091 23.1665 23.3613 23.5292 23.8402 23.9345 24.1976 24.2554 24.2829 24.6566 24.8625 25.0289 25.2866 25.5329 25.6303 25.8411 26.1698 26.3428 26.5604 26.7338 27.0117 27.1210 27.2087 27.4108 27.7424 28.1645 28.2916 28.3383 28.5174 28.6109 28.8305 29.0313 29.1050 29.2694 29.4149 29.5986 29.8116 30.0571 30.1747 30.4953 30.7850 30.7987 31.0287 31.1419 31.4407 31.6265 31.7158 31.9024 32.0774 32.2594 32.4183 32.6673 32.7789 32.8620 33.0970 33.3208 33.5985 33.6937 33.9992 34.1048 34.2953 34.5953 34.7376 34.9791 35.1151 35.1669 35.4298 35.7421 35.8258 36.1543 36.1911 36.5345 36.6609 36.8229 37.1817 37.3671 37.3855 37.4869 37.7964 37.8746 38.1494 38.3369 38.5374 38.6236 38.8126 38.9575 39.2284 39.4535 39.5975 39.9378 40.0386 40.2486 40.4136 40.6435 40.7269 40.8348 41.1169 41.1838 41.3404 41.5094 41.6544 41.7364 41.9345 42.1180 42.2651 42.3914 42.5298 42.7530 42.8858 43.0018 43.0048 43.3237 43.3275 43.5786 43.7464 43.9364 44.1574 44.2508 44.3690 44.4920 44.6807 44.8393 45.1732 45.3287 45.3693 45.6907 45.9615 46.0351 46.2876 46.3115 46.4674 46.9912 47.1162 47.2012 47.2090 47.3160 47.6688 47.7098 48.2320 48.4144 48.5950 48.6594 48.9325 49.2330 49.3439 49.7443 49.9070 50.1874 50.2957 50.6701 50.9474 51.0191 51.3128 51.5051 51.7103 52.0070 52.2045 52.4380 52.5262 52.8801 52.9428 53.1470 53.3150 53.6291 54.0771 54.2725 54.6600 55.0020 55.2723 55.6535 56.1765 56.4773 56.8425 57.2387 57.3201 57.7700 57.9866 58.0720 58.3553 58.6080 58.7662 59.0694 59.1312 59.4562 59.4950 59.7969 60.0272 60.1496 60.4259 60.7391 61.0848 61.3223 61.4321 61.7340 62.4470 62.6749 62.7395 62.8665 63.1531 63.8112 63.9634 64.4670 64.8555 65.0060 65.2841 65.6091 65.7555 65.9492 66.2899 66.5981 66.6597 66.8522 67.0705 67.3411 68.0626 68.2407 68.5009 68.8594 69.1533 69.4756 70.0977 70.3039 70.5840 70.9863 71.4833 71.8755 72.1500 72.4170 72.6565 72.7703 73.1515 73.1840 73.3054 73.7246 73.9725 74.3722 74.5441 74.9126 75.6354 75.8197 75.9064 76.1650 76.3481 76.9031 76.9403 77.3349 77.5201 77.8066 78.0048 78.1018 78.2418 78.5409 78.8588 79.1693 79.3518 79.4233 79.5909 79.6061 79.9664 80.0881 80.2131 80.3939 80.7098 80.8627 80.9935 81.1974 81.3577 81.4230 81.6477 81.7623 81.9901 82.0897 82.3178 82.4558 82.7365 82.8213 83.0164 83.2061 83.3164 83.6327 83.7960 84.1158 84.3176 84.4796 84.7422 84.9138 84.9508 85.1206 85.2174 85.3319 85.7068 85.9409 85.9683 86.2911 86.3731 86.5449 86.8118 86.8372 87.0626 87.3032 87.3564 87.5764 87.7840 88.0768 88.2364 88.4098 88.4869 88.7270 88.8655 89.0269 89.1269 89.3178 89.4613 89.7450 89.8878 89.9740 90.1205 90.3305 90.5055 90.5774 90.6502 90.7784 91.1086 91.2085 91.3175 91.4388 91.5595 91.6253 91.8581 92.0170 92.1891 92.4161 92.5539 92.7325 93.0748 93.2446 93.4042 93.5274 93.7091 94.1102 94.1928 94.3963 94.4752 94.5252 94.6479 95.0361 95.3091 95.6178 95.6288 95.8904 96.0967 96.6149 96.8585 97.0482 97.3661 97.4413 97.7567 98.1858 98.2763 98.4616 98.7354 98.9924 99.0292 99.1609 99.3008 99.5619 99.6921 99.9926 100.1088 100.2499 100.3161 100.8893 101.1098 101.2376 101.4104 101.8036 101.9120 102.1373 102.5349 102.6582 102.7987 103.0120 103.4130 103.5601 103.6810 103.8964 104.1953 104.4009 104.6157 104.8838 105.2463 105.3725 105.7115 105.8675 106.0533 106.1999 106.5404 106.6484 106.8149 107.1245 107.2440 107.2709 107.3650 107.4905 107.7595 107.9553 108.0288 108.3600 108.5646 108.6271 109.0027 109.3158 109.3909 109.4635 109.5921 109.8022 109.9214 110.1724 110.2493 110.5229 110.6960 110.6980 111.2002 111.3584 111.5024 111.6701 111.8163 112.2177 112.4915 112.5134 112.7606 112.8209 112.9457 113.0427 113.3251 113.4920 113.9898 114.1561 114.2697 114.4186 114.8085 114.8504 115.1004 115.1547 115.1649 115.3365 115.8432 116.1840 116.5744 116.6446 116.7671 117.0749 117.2938 117.5246 117.6425 117.8228 118.0979 118.3914 118.4858 118.6457 118.9765 119.1322 119.6442 119.6996 119.8103 120.2539 120.3002 120.4920 120.6377 121.1755 121.3434 121.5682 121.8220 121.8579 122.0326 122.5389 122.7507 123.0722 123.3884 123.7445 123.9227 124.0567 124.3237 124.7728 125.0902 125.3325 125.5496 125.7099 126.4689 126.9757 127.0926 127.2105 127.4869 127.8113 127.9160 128.2839 128.7062 128.8191 129.0598 129.1538 129.3934 129.6364 130.1001 130.3011 130.6905 130.8431 131.1531 131.8061 131.9324 131.9652 132.3214 132.5800 132.7319 132.9794 133.1088 133.6137 133.8134 134.0573 134.2808 134.5180 134.8019 135.0053 135.6700 135.7871 136.1628 136.2503 136.4318 136.8804 137.0733 137.3233 137.3470 138.0054 138.2292 138.3360 138.5360 138.7133 138.7891 139.1565 139.2940 139.6443 140.0187 140.2438 140.3460 140.4550 140.9545 141.1669 141.6647 141.7545 142.2635 142.7673 143.4104 143.6979 143.9598 144.5488 144.8445 145.1061 145.2554 145.8338 146.1297 146.2657 146.5625 146.9670 147.1038 147.4008 147.7920 148.0459 148.5590 148.5993 148.8720 149.0586 149.3356 149.5283 149.7032 150.0046 150.5622 150.7383 151.3940 151.5718 151.9916 152.0609 152.6706 153.0516 153.1693 153.3070 153.7333 154.1125 154.3266 154.4534 155.0048 155.3128 155.3653 155.8901 156.4571 156.7176 157.0946 157.4719 157.6249 157.9015 158.0550 158.2656 158.7896 158.8626 159.3334 159.7109 159.8186 160.3933 160.7798 161.1085 161.3495 161.8624 162.8270 163.1430 165.7715 165.9975 167.2894 170.9665 171.5058 172.4162 172.9414 176.0188 178.7508 183.3717 196.5217 221.5080 222.9135 223.3712 227.4041 229.5215 294.7576 297.3929 312.5135 617.6260 625.7033 631.8240 634.3421 635.4180 638.0209 638.4264 640.4157 641.5362 642.0564 645.0288 646.1284 647.0350 649.1727 655.6434 713.0089 878.1014 880.2971 883.5937 902.1798 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 33 34 35 36 Cl N N N N C C C C 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 H H -0.091086 0.123194 -0.343251 -0.400235 -0.056427 0.693466 -0.248522 -0.144697 -0.106471 -0.237353 -0.078869 -0.365235 -0.118177 -0.225072 -0.284533 -0.150057 -0.142744 0.053294 0.118447 0.070417 0.103136 0.114854 0.141519 0.144226 0.076188 0.073059 0.061993 0.061752 0.137434 0.141457 0.091459 0.080455 0.079921 0.145278 0.146302 0.172164 0.162713 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 Cl N N N N C C C C 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 H H 17.0911 6.8768 7.3433 7.4002 7.0564 5.3065 6.2485 6.1447 6.1065 6.2374 6.0789 6.3652 6.1182 6.2251 6.2845 6.1501 6.1427 5.9467 5.8816 5.9296 0.8969 0.8851 0.8585 0.8558 0.9238 0.9269 0.9380 0.9382 0.8626 0.8585 0.9085 0.9195 0.9201 0.8547 0.8537 0.8278 0.8373 17.0000 7.0000 7.0000 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 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 1.0000 1.0000 -0.0911 0.1232 -0.3433 -0.4002 -0.0564 0.6935 -0.2485 -0.1447 -0.1065 -0.2374 -0.0789 -0.3652 -0.1182 -0.2251 -0.2845 -0.1501 -0.1427 0.0533 0.1184 0.0704 0.1031 0.1149 0.1415 0.1442 0.0762 0.0731 0.0620 0.0618 0.1374 0.1415 0.0915 0.0805 0.0799 0.1453 0.1463 0.1722 0.1627 1.2137 3.3581 2.8841 3.0291 3.1197 3.5213 3.9087 3.8954 3.8365 3.6336 3.8758 4.1206 3.8941 4.0080 3.9495 4.0448 4.0242 4.0707 3.8292 4.0342 1.0046 1.0092 1.0142 0.9930 1.0156 1.0113 1.0064 1.0081 1.0149 1.0096 1.0039 1.0003 1.0004 1.0061 1.0052 0.9940 0.9942 1.2137 3.3581 2.8841 3.0291 3.1197 3.5213 3.9087 3.8954 3.8365 3.6336 3.8758 4.1206 3.8941 4.0080 3.9495 4.0448 4.0242 4.0707 3.8292 4.0342 1.0046 1.0092 1.0142 0.9930 1.0156 1.0113 1.0064 1.0081 1.0149 1.0096 1.0039 1.0003 1.0004 1.0061 1.0052 0.9940 0.9942 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0020 1.0569 0.8733 1.3369 0.1045 1.6335 1.5923 1.3689 3.0527 0.8480 0.8066 0.8483 0.9092 0.9162 1.0009 0.9830 0.9889 0.9996 0.9329 1.0014 1.0021 1.2874 1.3234 0.9368 1.0041 1.0040 1.4714 0.9862 1.4961 1.0036 1.0005 0.9953 0.9959 1.3893 0.9742 1.3646 0.9741 0.9591 0.9625 0 18 1 2 1 7 1 17 2 17 2 19 3 17 3 19 4 11 5 6 5 7 5 9 5 11 6 8 6 20 6 21 7 22 7 23 8 10 8 24 8 25 9 12 9 13 10 14 10 26 10 27 12 15 12 28 13 16 13 29 14 30 14 31 14 32 15 18 15 33 16 18 16 34 17 35 19 36 -0.019573437 -1261.134345874718 32.70430 -31.41851 1.28578 0.17988 1.14066 1.32055 -6.54965 3.98166 -2.56799 3.16096 8.03452