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 43 44 45 46 Cl O N N N C C 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 H H 1 2 3 3 3 4 4 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 5 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2116.7879690628 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 7.184e-06 Time for diagonalization 1.185 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.537 sec Total time needed 1.728 sec 17 8 7 7 7 6 6 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 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/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 "WATER" 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.7s) GEPOL surface points 1867 GEPOL Volume 2556.4686 GEPOL Surface-area 1241.7802 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.2s -1400.15807520 2116.78796906 -3516.94604426 -6117.50481894 2600.55877468 -0.02920982 -2795.42323772 1395.26516253 2.00350680 88.999903004305 88.999903004305 177.999806008610 -114.440353422304 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2582 -523.5082 -394.9350 -393.1832 -392.3445 -281.4265 -281.3598 -281.2876 -280.8695 -280.7508 -279.9884 -279.9255 -279.9201 -279.7719 -279.7615 -279.5436 -279.5150 -279.5047 -279.4525 -279.2292 -279.2003 -278.9790 -278.9599 -260.5594 -199.3908 -199.1651 -199.1586 -33.1100 -31.3939 -28.1343 -27.5950 -26.4690 -26.2537 -25.8871 -24.8875 -23.9231 -23.7415 -23.5742 -22.4508 -21.6170 -21.5059 -20.7515 -20.2484 -19.8466 -19.6088 -18.9157 -18.8866 -18.5466 -17.8442 -17.1910 -16.8286 -16.6184 -16.3973 -15.8448 -15.5974 -15.3207 -15.0891 -14.9321 -14.7757 -14.4803 -14.3567 -14.1644 -14.0844 -13.9195 -13.7906 -13.6799 -13.5287 -13.2987 -12.9907 -12.7547 -12.4377 -12.1798 -12.0141 -11.9193 -11.8209 -11.7551 -11.5347 -11.4486 -11.3191 -11.1660 -11.1559 -10.9327 -10.7407 -10.6332 -10.4868 -9.8593 -9.7439 -9.5273 -8.7629 1.4842 1.5908 2.1588 2.9918 3.1295 3.3195 3.5371 3.7299 3.9217 4.3080 4.3585 4.4244 4.4677 4.6951 4.8229 4.8694 4.9683 5.2189 5.3982 5.4188 5.5344 5.6898 5.7332 5.8444 5.9702 6.1299 6.1836 6.2414 6.4216 6.4815 6.6478 6.7125 6.8524 6.9657 7.1418 7.2660 7.4496 7.6089 7.6814 7.7573 7.8787 8.0835 8.1709 8.3081 8.3664 8.4840 8.5383 8.5991 8.8071 8.9117 9.0929 9.1369 9.2213 9.3138 9.4256 9.5674 9.7873 9.8735 9.9721 10.0196 10.1953 10.3698 10.4643 10.5181 10.6271 10.7113 10.8369 10.9751 11.1870 11.3841 11.4686 11.5457 11.6128 11.6946 11.8208 11.9134 12.0462 12.1527 12.1952 12.3483 12.3858 12.6548 12.6642 12.7553 12.9103 13.0256 13.1353 13.2618 13.3562 13.4840 13.6234 13.6655 13.7709 14.0378 14.1373 14.1948 14.2602 14.2901 14.4662 14.5038 14.6148 14.6631 14.7596 14.8268 14.8731 14.9439 15.0492 15.1423 15.2137 15.3374 15.4452 15.4769 15.6124 15.7047 15.7463 15.9043 15.9487 16.1028 16.1717 16.3241 16.3724 16.4537 16.6571 16.7534 16.9792 17.0251 17.2020 17.3146 17.3735 17.5479 17.6806 17.8354 17.8671 18.0453 18.2022 18.3868 18.4605 18.6127 18.7616 18.8629 19.0292 19.1821 19.2992 19.3342 19.6168 19.7767 19.9209 20.0873 20.3972 20.4353 20.5807 20.7058 20.9117 21.0165 21.1881 21.3998 21.5385 21.7580 21.7905 21.8173 22.1899 22.2689 22.4650 22.5550 22.6946 22.7720 22.9138 23.0993 23.2689 23.4682 23.6460 23.7617 23.8493 24.0457 24.2450 24.3402 24.5822 24.6524 24.8574 25.0035 25.1305 25.2297 25.2884 25.6373 25.7921 26.0452 26.1661 26.2371 26.3154 26.4340 26.7182 26.8593 27.1849 27.4216 27.5612 27.6234 27.7296 28.0684 28.3209 28.4504 28.5550 28.8437 28.9582 29.0545 29.2462 29.4103 29.4414 29.7394 29.8422 30.0550 30.0929 30.2234 30.3033 30.3916 30.5142 30.6722 30.8091 30.8676 31.0455 31.2506 31.6292 31.7558 31.8888 32.0559 32.1842 32.4183 32.4767 32.5752 32.7416 32.8931 32.9696 33.0810 33.2016 33.6303 33.7137 33.9574 34.2217 34.3363 34.5405 34.7154 34.8078 35.0863 35.1117 35.2673 35.4770 35.6047 35.6937 35.8361 35.9150 36.1219 36.1868 36.3454 36.5140 36.8015 36.9320 37.1357 37.2504 37.4564 37.5122 37.7205 37.8658 37.8808 38.0149 38.1171 38.3697 38.4139 38.4980 38.6271 38.8070 38.9506 39.0450 39.2230 39.2778 39.5058 39.6220 39.7080 39.8804 39.9311 40.2386 40.3416 40.4563 40.8148 40.9171 40.9761 41.1522 41.3361 41.4337 41.5621 41.7916 41.9125 42.0077 42.1903 42.3285 42.5069 42.5827 42.7716 42.8737 42.9480 43.0482 43.2358 43.4614 43.6042 43.7061 43.7454 43.8883 44.0338 44.2131 44.2545 44.3177 44.5880 44.7138 44.8890 44.9293 45.1135 45.2377 45.4393 45.5721 45.8166 45.9187 46.0173 46.0846 46.1685 46.4645 46.5280 46.8063 46.8853 47.0402 47.0908 47.2985 47.4508 47.8490 48.0079 48.1605 48.2244 48.4243 48.8119 48.8704 49.0742 49.1057 49.3682 49.4432 49.5215 49.6851 49.8000 49.9728 50.2040 50.3766 50.4746 50.9182 51.1730 51.1958 51.3771 51.6243 51.6760 51.8660 51.9389 52.0813 52.3861 52.6480 52.8361 52.8805 53.1312 53.2545 53.4800 53.6604 54.1952 54.3069 54.5461 55.0782 55.1777 55.3338 55.4616 55.9800 56.1182 56.2859 56.8099 57.0572 57.2461 57.3762 57.6450 57.9224 58.0758 58.2867 58.5303 58.6218 58.8257 59.0543 59.3650 59.4182 59.5893 59.6254 59.9589 60.1346 60.3811 60.7635 60.8144 61.2077 61.3395 61.3998 61.5972 62.3883 62.6615 62.7955 62.9054 63.0722 63.3466 63.6760 63.8864 64.0721 64.2757 64.5918 64.7277 65.1066 65.1388 65.3843 65.5280 65.9666 65.9875 66.1083 66.3159 66.4019 67.0446 67.0798 67.4164 67.6226 67.6952 67.9542 68.4700 68.7301 69.1136 69.4152 69.9468 70.0912 70.2698 70.5628 70.7470 71.5071 71.7358 72.0673 72.5011 72.5826 72.9745 73.1825 73.3916 73.8338 73.9243 73.9815 74.1668 74.4870 74.7193 74.9843 75.2947 75.4260 75.5687 75.9392 76.1856 76.3865 76.6827 76.7938 77.0390 77.2115 77.5350 77.6651 77.7049 77.9339 78.0367 78.2093 78.3233 78.5887 78.6135 78.8432 79.1219 79.2052 79.4335 79.6131 79.7652 79.8594 79.9649 80.0878 80.1731 80.3808 80.4778 80.7583 80.9483 81.1307 81.3250 81.5822 81.6306 81.9367 82.0554 82.0727 82.2631 82.3971 82.4337 82.6398 82.7413 82.7782 83.0324 83.1575 83.2401 83.6948 83.7195 83.9226 84.0784 84.1353 84.4251 84.5491 84.6675 84.9266 85.0869 85.1422 85.2574 85.3657 85.5723 85.5897 85.7119 85.8251 86.0569 86.1254 86.2835 86.4107 86.5949 86.9980 87.1368 87.2753 87.3496 87.5292 87.8224 87.8729 88.1301 88.2265 88.3165 88.5281 88.6005 88.7193 88.7991 89.0328 89.2812 89.4585 89.4648 89.6190 89.7444 89.9045 90.0562 90.2180 90.2648 90.4020 90.5119 90.7656 90.8917 90.9786 91.2870 91.3797 91.5201 91.5575 91.7228 91.7656 91.9604 92.0134 92.2574 92.4098 92.4614 92.6667 92.7972 92.9211 93.0938 93.1880 93.3960 93.5158 93.5937 93.7898 93.8548 94.1171 94.2398 94.2888 94.5086 94.7908 94.8208 94.9815 95.1642 95.3611 95.4124 95.6287 95.8477 96.0294 96.2531 96.3848 96.5331 96.6403 96.7629 96.8415 97.2080 97.5115 97.5996 97.7986 97.8321 98.0899 98.1944 98.3781 98.6042 98.7879 98.9607 99.0510 99.2602 99.3140 99.4210 99.5881 99.8368 99.9337 100.1535 100.3262 100.4313 100.5918 100.7564 100.9198 101.0286 101.2512 101.2836 101.5688 101.7043 101.8984 101.9474 102.1046 102.1860 102.3892 102.5625 102.9235 103.2986 103.4347 103.5035 103.5742 103.7149 103.8374 103.9994 104.2876 104.4683 104.7241 104.8530 104.9459 105.0634 105.2617 105.5252 105.5706 105.7094 105.9392 106.0806 106.3540 106.4340 106.7774 106.7993 106.8494 107.1031 107.1141 107.2501 107.6443 107.7935 107.8289 108.1126 108.2767 108.4087 108.5822 108.6980 108.7920 109.0062 109.0576 109.2195 109.3791 109.4831 109.5451 109.7369 109.8479 110.0289 110.0629 110.2026 110.4471 110.6823 110.9177 111.0940 111.2104 111.3659 111.5584 111.6751 111.9806 112.2378 112.2826 112.4125 112.7682 112.8837 112.9375 113.2383 113.5199 113.6293 113.8589 114.0077 114.2728 114.3592 114.4365 114.7292 114.7666 115.0213 115.0345 115.1451 115.2603 115.5603 115.8482 115.8864 115.9806 116.2725 116.4409 116.5382 116.6981 116.7465 117.1656 117.1796 117.3329 117.3760 117.5735 117.7616 117.9648 118.1663 118.3099 118.3517 118.5811 118.9638 119.0899 119.2609 119.4055 119.4223 119.6299 119.7576 119.9352 120.0405 120.3790 120.4038 120.4580 120.6997 120.7365 121.0456 121.2703 121.5483 121.6185 121.7748 121.9122 122.0186 122.3184 122.5257 122.9212 123.1587 123.3008 123.5116 123.7137 123.9966 124.1098 124.2506 124.4366 124.6906 124.9197 125.0917 125.3159 125.8254 126.4301 126.5214 126.6438 126.8951 127.1417 127.3297 127.3462 127.9511 128.0305 128.1942 128.3064 128.4471 128.9647 129.1015 129.3003 129.3440 129.6818 129.7523 129.8778 130.2151 130.3766 130.6324 130.9835 131.1978 131.4242 131.6257 131.7813 131.8848 131.9778 132.0078 132.2598 132.4222 132.9327 133.1316 133.3414 133.3936 133.5690 133.6588 133.8653 133.9241 134.1148 134.3458 134.6688 134.7106 134.9130 135.1298 135.3247 135.4985 135.9041 135.9607 136.2372 136.4618 136.6157 136.8755 137.1117 137.2697 137.5470 137.8334 138.1231 138.2787 138.4328 138.6128 139.0481 139.1991 139.3403 139.5950 139.6672 140.0305 140.1600 140.3310 140.3360 140.6667 141.1979 141.2480 141.3582 141.6893 141.8414 141.9673 142.1901 142.4786 142.7630 143.0636 143.2504 143.5578 143.8085 144.1629 144.2679 144.5270 144.9602 145.3483 145.7252 145.8279 146.1532 146.5624 146.6366 146.8597 147.2922 147.4408 147.6165 147.6920 147.8001 148.3249 148.3830 148.5023 148.7034 149.0129 149.1198 149.3776 149.4923 149.9653 150.0725 150.3997 150.6305 150.6346 150.9860 151.3180 151.5051 151.7873 152.0308 152.5616 152.8680 153.0877 153.5145 153.9332 153.9952 154.2470 154.4038 154.8310 155.1351 155.1949 155.3753 155.6732 155.9288 156.0885 156.3792 156.5779 156.6711 157.0377 157.3254 157.4486 157.7541 157.8558 158.3970 158.6358 159.1985 159.3512 159.4638 159.9063 160.0618 160.4883 160.6393 161.1473 161.1856 161.5100 161.7494 161.8582 162.0945 162.6455 163.0112 163.3165 163.7318 165.0523 166.6343 167.1624 169.0396 171.4009 171.4548 172.9185 176.4563 179.0217 181.2139 183.2282 186.2598 186.7485 188.8796 192.4278 196.6920 197.1934 206.0799 211.2656 221.6265 222.9772 223.4666 227.3217 229.5202 294.8745 297.3929 312.5067 617.1101 626.9330 628.6994 633.6848 635.0963 635.2532 636.2255 637.1746 640.0036 641.0852 641.6910 643.8550 644.4415 644.8555 647.2263 649.1721 649.9897 656.0508 711.8153 878.8797 884.1405 903.5834 1213.6710 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 43 44 45 46 Cl O N N N C C 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 H H -0.108913 -0.454974 0.151939 -0.384477 -0.422711 0.495253 -0.175198 -0.027208 -0.186694 -0.221541 0.081966 -0.257454 -0.084489 -0.304227 -0.329402 0.017822 0.051934 -0.216388 -0.220110 -0.151265 -0.171213 0.085071 0.098090 0.098964 0.089656 0.080681 0.094290 0.082268 0.078868 0.032004 0.163299 0.141753 0.101771 0.088794 0.221813 0.092334 0.084095 0.094343 0.083775 0.102625 0.089827 0.181020 0.137788 0.146521 0.144194 0.142551 0.160955 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 Cl O N N N C C 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 H H 17.1089 8.4550 6.8481 7.3845 7.4227 5.5047 6.1752 6.0272 6.1867 6.2215 5.9180 6.2575 6.0845 6.3042 6.3294 5.9822 5.9481 6.2164 6.2201 6.1513 6.1712 5.9149 5.9019 0.9010 0.9103 0.9193 0.9057 0.9177 0.9211 0.9680 0.8367 0.8582 0.8982 0.9112 0.7782 0.9077 0.9159 0.9057 0.9162 0.8974 0.9102 0.8190 0.8622 0.8535 0.8558 0.8574 0.8390 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 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 1.0000 1.0000 -0.1089 -0.4550 0.1519 -0.3845 -0.4227 0.4953 -0.1752 -0.0272 -0.1867 -0.2215 0.0820 -0.2575 -0.0845 -0.3042 -0.3294 0.0178 0.0519 -0.2164 -0.2201 -0.1513 -0.1712 0.0851 0.0981 0.0990 0.0897 0.0807 0.0943 0.0823 0.0789 0.0320 0.1633 0.1418 0.1018 0.0888 0.2218 0.0923 0.0841 0.0943 0.0838 0.1026 0.0898 0.1810 0.1378 0.1465 0.1442 0.1426 0.1610 1.1964 1.9984 3.2651 2.8140 3.0346 3.7139 3.8922 3.8243 3.9760 4.0327 3.7812 3.8929 3.7310 3.9428 3.9163 3.5183 4.0602 3.9845 3.9677 3.9866 4.0271 4.0023 3.8031 1.0100 1.0330 1.0082 1.0014 1.0126 1.0113 1.0215 0.9866 1.0075 1.0252 1.0336 1.0211 1.0062 1.0004 1.0049 1.0001 1.0064 1.0278 0.9919 1.0074 1.0179 1.0051 1.0075 0.9936 1.1964 1.9984 3.2651 2.8140 3.0346 3.7139 3.8922 3.8243 3.9760 4.0327 3.7812 3.8929 3.7310 3.9428 3.9163 3.5183 4.0602 3.9845 3.9677 3.9866 4.0271 4.0023 3.8031 1.0100 1.0330 1.0082 1.0014 1.0126 1.0113 1.0215 0.9866 1.0075 1.0252 1.0336 1.0211 1.0062 1.0004 1.0049 1.0001 1.0064 1.0278 0.9919 1.0074 1.0179 1.0051 1.0075 0.9936 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9876 0.8878 0.9862 0.9940 0.8470 1.3495 0.1081 1.6032 1.5862 1.3718 0.9758 1.0222 0.7996 0.9409 0.9205 0.9862 0.9208 0.8807 0.9748 0.9589 1.0240 1.0021 0.9990 1.0293 0.9370 0.9008 1.0023 1.0239 1.0015 0.7976 1.0223 1.0249 0.9955 0.9850 1.0035 0.9909 0.9997 1.0006 1.3279 1.3324 0.9533 1.4649 1.0000 1.4899 0.9774 1.3750 0.9821 1.3672 0.9829 0.9653 0 22 1 5 1 34 2 3 2 11 2 16 3 16 3 21 4 16 4 21 5 6 5 7 5 11 6 8 6 10 6 23 7 9 7 12 7 24 8 9 8 25 8 26 9 27 9 28 10 13 10 14 10 29 11 30 11 31 12 15 12 32 12 33 13 35 13 36 13 37 14 38 14 39 14 40 15 17 15 18 16 41 17 19 17 42 18 20 18 43 19 22 19 44 20 22 20 45 21 46 -0.027398146 -1400.185473343085 -44.68156 42.62541 -2.05615 -6.91681 7.63743 0.72062 3.74384 -2.98358 0.76026 2.30760 5.86546