Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 32 33 34 35 36 37 38 39 40 41 42 Cl O N N N C 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 H H H H H 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1886.1873668333 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 6.872e-06 Time for diagonalization 0.556 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.288 sec Total time needed 0.848 sec 17 8 7 7 7 6 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 1 1 1 1 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;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" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.6s) GEPOL surface points 1564 GEPOL Volume 2387.0499 GEPOL Surface-area 1145.2539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1322.73672598 1886.18736683 -3208.92409282 -5554.23227987 2345.30818705 -0.02564173 -2640.91225689 1318.17553090 2.00346023 82.000557715803 82.000557715803 164.001115431607 -106.464239953811 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2062 -523.1233 -395.0545 -393.3530 -392.4213 -281.5455 -281.3757 -281.2969 -281.0467 -280.7990 -279.9768 -279.9542 -279.8813 -279.8688 -279.7209 -279.7154 -279.5750 -279.4542 -279.0968 -279.0061 -278.9476 -260.5068 -199.3382 -199.1124 -199.1063 -33.2503 -31.1474 -28.1744 -27.5342 -26.4620 -26.1457 -25.5946 -24.4826 -23.6948 -23.5133 -22.6714 -21.6538 -21.5644 -21.0876 -20.3657 -19.8680 -19.6579 -19.2779 -18.6104 -17.6335 -17.4277 -17.2094 -16.6716 -15.8440 -15.7638 -15.5860 -15.3385 -14.9774 -14.9031 -14.7924 -14.4219 -14.3048 -14.1684 -14.0050 -13.9625 -13.6228 -13.1782 -12.9837 -12.8478 -12.6581 -12.5665 -12.4799 -12.2751 -12.1185 -11.7430 -11.6795 -11.5189 -11.3457 -11.1960 -11.1097 -11.0679 -10.7051 -10.5210 -10.0722 -9.7834 -9.4510 -8.6403 1.5470 1.6320 2.0811 2.9761 3.1553 3.2414 3.7840 4.0087 4.0506 4.2521 4.4284 4.5056 4.7935 4.8173 4.8665 5.0789 5.1871 5.2957 5.3944 5.5916 5.6800 5.8588 5.9197 6.0789 6.1272 6.3165 6.4418 6.5342 6.6000 6.6616 6.8726 6.9477 7.0342 7.2643 7.3363 7.3933 7.6163 7.7266 7.8897 8.0955 8.1546 8.2837 8.3669 8.4736 8.6434 8.8474 8.9831 9.0236 9.2297 9.2692 9.4589 9.7871 9.8970 9.9815 10.0817 10.2401 10.3303 10.5073 10.5955 10.7577 10.9065 10.9720 11.1514 11.2209 11.3847 11.5644 11.6919 11.8315 11.8490 12.0319 12.0578 12.1288 12.2968 12.3959 12.4575 12.6457 12.6893 12.7896 13.0114 13.0901 13.3123 13.4277 13.4755 13.4807 13.5608 13.7416 13.8953 13.9292 14.0939 14.2352 14.2763 14.3801 14.4934 14.6291 14.6842 14.7784 14.9532 14.9669 15.0122 15.0746 15.2751 15.3093 15.3971 15.6052 15.6326 15.6830 15.8774 15.9973 16.0975 16.2003 16.3927 16.4916 16.6291 16.7534 16.8468 16.9879 17.0697 17.2062 17.4554 17.5662 17.7258 17.8497 18.0883 18.1740 18.3426 18.4076 18.5076 18.8091 19.0076 19.1702 19.2145 19.3988 19.6980 19.7474 19.9346 20.2534 20.3412 20.4904 20.6125 20.7596 20.9740 21.1803 21.3310 21.4449 21.6341 21.7909 21.9805 22.0271 22.2266 22.4427 22.5507 22.6959 22.9304 23.0329 23.3565 23.4232 23.4500 23.6380 23.7855 24.0686 24.0967 24.4479 24.7118 24.8662 25.0078 25.2330 25.3118 25.6985 25.8038 25.8710 25.9616 26.3550 26.3929 26.6357 26.8854 27.0550 27.1155 27.3321 27.4901 27.8512 28.0140 28.1803 28.3713 28.5794 28.7491 28.7884 28.9318 29.2914 29.4757 29.5486 29.6477 29.7203 29.8781 30.1392 30.2165 30.2760 30.5368 30.6497 30.8571 31.0377 31.1716 31.4835 31.5649 31.7773 31.9183 32.1133 32.1419 32.3899 32.5890 32.6221 32.8871 33.1597 33.3033 33.5885 33.6756 33.7876 34.0386 34.1470 34.2790 34.5728 34.6566 34.8839 34.9426 35.0968 35.3328 35.5340 35.7676 35.8730 35.9672 36.1080 36.2014 36.4860 36.7004 36.8145 36.9311 37.1700 37.3885 37.6009 37.6895 37.8917 37.9001 38.2150 38.2340 38.5048 38.5200 38.6821 38.6877 38.7735 38.9016 39.1021 39.3462 39.6462 39.9071 40.1574 40.2029 40.3367 40.4653 40.7663 40.8217 40.9629 40.9937 41.2398 41.2679 41.7249 41.8037 41.9446 42.1172 42.2316 42.4714 42.5941 42.7618 42.8992 43.0029 43.2016 43.4400 43.6293 43.8519 44.0147 44.0437 44.0889 44.3506 44.5449 44.6115 44.8400 44.9425 45.0205 45.1717 45.3830 45.5149 45.5709 45.8339 46.0617 46.2397 46.4395 46.5871 46.7191 46.9240 47.0553 47.2273 47.3951 47.6490 47.8301 47.9811 48.1527 48.2747 48.4617 48.9221 48.9673 49.1174 49.1855 49.4545 49.4806 49.5717 49.8763 50.2516 50.3450 50.4485 50.6388 50.8264 50.9620 51.4090 51.5443 51.7492 51.7655 51.9745 52.2224 52.4428 52.5297 52.7228 52.9233 53.0512 53.0955 53.8397 53.9068 54.3353 54.4433 54.6031 54.8720 55.0658 55.3877 55.9214 56.1848 56.5901 57.0083 57.1992 57.3172 57.4455 57.5903 57.8359 57.9502 58.2858 58.5848 58.7533 58.9716 59.3119 59.6149 59.6758 59.9241 60.0576 60.2977 60.8553 61.1723 61.2422 61.4402 61.5230 61.6085 62.2677 62.6486 62.9534 62.9759 63.0406 63.4027 63.6023 63.7341 64.1650 64.5530 64.6370 65.0015 65.1978 65.3282 65.5396 65.6963 65.9371 66.1240 66.2390 66.5677 66.8532 67.1480 67.5722 67.9945 68.2981 68.6517 68.6923 68.8488 69.5820 69.8344 70.2090 70.2771 70.6441 71.3293 71.7166 72.0251 72.1145 72.5997 72.6543 72.9933 73.2569 73.5228 73.9614 74.2708 74.6429 74.7033 74.8080 75.3510 75.4282 75.7839 75.9179 76.1153 76.4521 76.5943 76.8715 77.2092 77.3835 77.5881 77.7997 77.9098 78.2476 78.3641 78.4561 78.5677 78.7225 79.2238 79.2933 79.5411 79.6073 79.7393 79.9361 80.0438 80.2364 80.3077 80.5172 80.6774 80.9831 81.0691 81.3452 81.4604 81.6466 81.8005 81.8646 81.9183 82.2527 82.2836 82.4743 82.6042 82.7180 82.9437 83.1198 83.1982 83.3034 83.3638 83.7501 83.8481 83.9629 84.2884 84.3839 84.7287 84.9211 85.0563 85.3274 85.4853 85.6445 85.6980 85.7945 85.8631 86.0068 86.1914 86.2919 86.5584 86.7640 86.9074 87.0473 87.3663 87.6434 87.7144 87.8460 87.9493 88.1011 88.3868 88.5540 88.6878 88.8589 89.0422 89.3481 89.4355 89.4750 89.8169 89.9522 90.0266 90.0400 90.1933 90.5055 90.6148 90.9356 91.0388 91.1449 91.2433 91.3945 91.4433 91.8274 91.9306 92.0608 92.1902 92.3305 92.4137 92.5420 92.8534 92.8599 93.1809 93.3252 93.4252 93.8042 93.9634 94.0707 94.1568 94.2135 94.2931 94.5239 94.5896 94.8157 95.0312 95.2007 95.2561 95.5599 95.7934 95.8451 95.9703 96.2465 96.3006 96.5115 96.7902 96.9909 97.1732 97.2711 97.4905 97.6288 97.9139 98.0481 98.2943 98.4215 98.6073 98.6648 98.8882 99.1431 99.3460 99.5206 99.5681 99.7588 99.9075 100.0857 100.1950 100.4661 100.5862 100.9133 101.0088 101.2739 101.4883 101.7394 101.9491 101.9862 102.3816 102.5030 102.6919 102.9875 103.0599 103.2059 103.3033 103.5369 103.5730 103.8109 104.1387 104.2305 104.3748 104.4867 104.5626 104.7528 104.9880 105.1814 105.2787 105.5651 105.7254 105.8585 106.0849 106.1308 106.3180 106.4603 106.6596 106.7300 107.0766 107.1519 107.3111 107.3845 107.6403 107.6742 108.1393 108.2495 108.3295 108.6987 108.8893 109.1050 109.2431 109.4841 109.7163 109.7830 109.8721 110.1812 110.3567 110.5119 110.8723 110.9526 111.0932 111.2042 111.5976 111.6139 111.9034 112.1585 112.3697 112.4908 112.7760 112.9643 113.3027 113.5276 113.6253 113.9069 113.9388 114.0181 114.2531 114.5629 114.7152 114.9233 115.1255 115.1535 115.6487 115.7612 115.8373 116.0048 116.1814 116.3328 116.5105 116.7688 117.0186 117.1751 117.2795 117.4700 117.5897 117.7705 117.8135 118.0101 118.1901 118.3207 118.4957 118.6495 118.9156 119.1271 119.1935 119.3710 119.4871 119.6628 119.8274 119.8645 120.2936 120.4408 120.5761 120.8400 120.9128 121.0237 121.3845 121.5773 121.8188 121.8770 121.9416 122.2901 122.3447 122.8882 122.9758 123.3700 123.6540 123.7135 124.1815 124.4552 124.6099 125.0891 125.3036 125.7213 126.1479 126.3063 126.5516 126.9380 127.1690 127.3245 127.3491 127.7074 127.8957 128.0595 128.1586 128.4776 128.7959 129.1487 129.4202 129.6936 129.9832 130.1141 130.2851 130.5288 130.7427 131.0741 131.3399 131.4877 131.7085 131.9778 132.0951 132.3641 132.4698 132.6832 132.9113 132.9524 133.1075 133.4792 133.6897 133.8117 133.9488 134.0445 134.4246 134.4997 134.5907 134.8289 135.2724 135.3001 135.6677 135.8586 136.0193 136.3695 136.5646 136.8517 137.0620 137.2189 137.3752 137.8959 138.0383 138.3714 138.6374 138.8346 138.9564 139.0228 139.4116 139.6258 139.9137 140.1610 140.4203 140.5045 140.9570 141.0225 141.8056 141.9163 142.2592 142.4440 142.6001 142.8353 143.1759 143.6488 144.1600 144.3205 144.5090 144.9240 145.4605 145.7393 145.9293 146.0232 146.2096 146.4451 146.7606 147.1329 147.3134 147.6376 147.7328 148.0125 148.3034 148.5255 148.5894 148.9452 149.3597 149.5177 149.7199 149.8824 150.2463 150.3564 150.6334 150.8511 150.9799 151.4962 151.6810 151.9320 152.1763 152.4962 152.7564 153.0437 153.1798 153.4624 153.8810 153.9772 154.4942 154.5738 155.0859 155.2112 155.5973 155.9222 155.9864 156.1453 156.5308 156.8061 157.3342 157.4843 157.8060 157.9950 158.4609 158.8787 159.0075 159.2713 159.5748 160.0063 160.1997 160.3859 160.7348 160.8608 161.0058 161.3725 161.9867 162.4933 162.7944 163.3936 163.5979 164.6568 165.7952 167.9461 170.6003 171.2749 171.6065 172.8694 176.0361 179.1280 181.3958 183.3784 186.4924 187.1784 190.3912 193.8504 197.4278 199.0467 206.2116 211.2259 221.6871 223.0097 223.5290 227.3686 229.5658 294.9184 297.4666 312.5286 616.3491 626.1912 627.9063 629.3881 634.3771 635.2976 637.7406 640.4840 642.0812 643.6830 645.5700 647.5903 647.9812 648.9221 652.9408 656.0235 711.7572 879.7673 884.6581 903.4044 1213.9768 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 37 38 39 40 41 42 Cl O N N N C 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 H H H H H -0.109579 -0.427534 0.124884 -0.392966 -0.402631 0.440983 0.216771 -0.284726 -0.213402 -0.372914 -0.354542 -0.353924 -0.129172 0.167774 0.066022 -0.237305 -0.305215 0.085598 -0.143167 -0.127475 0.078357 0.103272 0.109381 0.145070 0.118285 0.104498 0.092640 0.098311 0.100268 0.100351 0.089031 0.099949 0.097603 0.100720 0.109443 0.095528 0.211456 0.175598 0.133791 0.143972 0.162623 0.140566 0.141809 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 Cl O N N N C 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 H H H H H 17.1096 8.4275 6.8751 7.3930 7.4026 5.5590 5.7832 6.2847 6.2134 6.3729 6.3545 6.3539 6.1292 5.8322 5.9340 6.2373 6.3052 5.9144 6.1432 6.1275 5.9216 0.8967 0.8906 0.8549 0.8817 0.8955 0.9074 0.9017 0.8997 0.8996 0.9110 0.9001 0.9024 0.8993 0.8906 0.9045 0.7885 0.8244 0.8662 0.8560 0.8374 0.8594 0.8582 17.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1096 -0.4275 0.1249 -0.3930 -0.4026 0.4410 0.2168 -0.2847 -0.2134 -0.3729 -0.3545 -0.3539 -0.1292 0.1678 0.0660 -0.2373 -0.3052 0.0856 -0.1432 -0.1275 0.0784 0.1033 0.1094 0.1451 0.1183 0.1045 0.0926 0.0983 0.1003 0.1004 0.0890 0.0999 0.0976 0.1007 0.1094 0.0955 0.2115 0.1756 0.1338 0.1440 0.1626 0.1406 0.1418 1.1957 2.0084 3.3368 2.8237 3.0299 3.5859 3.7491 3.9197 3.9569 3.9224 3.9253 3.9319 3.8371 3.4444 4.0438 4.0033 4.0124 4.0093 4.0050 3.9592 3.8305 1.0045 1.0043 0.9909 1.0006 1.0212 0.9978 1.0054 1.0172 1.0075 1.0075 1.0020 1.0056 1.0050 1.0058 1.0066 1.0696 0.9922 1.0071 1.0005 0.9953 1.0057 1.0050 1.1957 2.0084 3.3368 2.8237 3.0299 3.5859 3.7491 3.9197 3.9569 3.9224 3.9253 3.9319 3.8371 3.4444 4.0438 4.0033 4.0124 4.0093 4.0050 3.9592 3.8305 1.0045 1.0043 0.9909 1.0006 1.0212 0.9978 1.0054 1.0172 1.0075 1.0075 1.0020 1.0056 1.0050 1.0058 1.0066 1.0696 0.9922 1.0071 1.0005 0.9953 1.0057 1.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9830 0.9609 0.9609 1.0096 0.8868 1.3587 1.5680 1.5649 1.3935 0.9272 0.8729 0.8600 0.9200 0.9283 0.9252 0.8677 1.0370 1.0122 1.0136 1.0014 0.9967 0.9882 0.9970 0.9927 1.0007 0.9837 0.9878 0.9929 0.9935 0.8821 0.9921 1.0340 1.3034 1.3298 0.9556 1.4740 0.9879 1.4612 0.9979 0.9654 1.3759 0.9820 1.3728 0.9804 0 20 1 5 1 36 2 3 2 8 2 14 3 17 4 14 4 17 5 6 5 7 5 8 6 9 6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.025525090 -1322.762251073699 -34.12916 31.88264 -2.24653 -4.28385 3.86875 -0.41511 -3.58646 2.56835 -1.01811 2.50115 6.35741