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 Cl Cl O O 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 1 2 2 3 3 3 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4907,-1.3171,-2.3173;4.776,.6679,.1478;-1.6568,-1.3638,-.285;-1.7584,.2091,1.277;-1.2841,2.2125,-.878;-.2608,2.6135,-1.6379;-.6967,4.1312,-.0435;-1.2246,-.0739,.016;-1.7725,-2.0963,.9359;-1.6901,-1.0028,2.0143;-3.0795,-2.8678,.9302;-1.8395,.8894,-1.0038;.2995,.0475,.0436;-3.237,-3.8038,2.126;1.1273,-.4621,-.9534;.9079,.7734,1.0637;-2.2553,-4.9673,2.1378;2.5023,-.2842,-.9265;2.2764,.9734,1.1142;-1.519,3.1177,.0733;3.0642,.4343,.1136;.0496,3.7636,-1.1022;-.9224,-2.7799,1.0211;-2.5261,-1.0211,2.7139;-.7615,-1.0679,2.5878;-3.1448,-3.4528,.0081;-3.9076,-2.1529,.9125;-2.9187,.9318,-.8574;-1.6505,.544,-2.0171;-4.2552,-4.1983,2.1143;-3.1502,-3.2397,3.0596;.3016,1.2053,1.8474;-1.2209,-4.6388,2.2462;-2.4644,-5.6439,2.9671;-2.3211,-5.5474,1.2156;3.1212,-.6957,-1.7114;2.7123,1.5427,1.9228;-2.3011,3.0122,.8077;.8478,4.3713,-1.4983; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2194.1720560426 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 6.598e-06 Time for diagonalization 0.343 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.539 sec 17 17 8 8 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4907,-1.3171,-2.3173;4.776,.6679,.1478;-1.6568,-1.3638,-.285;-1.7584,.2091,1.277;-1.2841,2.2125,-.878;-.2608,2.6135,-1.6379;-.6967,4.1312,-.0435;-1.2246,-.0739,.016;-1.7725,-2.0963,.9359;-1.6901,-1.0028,2.0143;-3.0795,-2.8678,.9302;-1.8395,.8894,-1.0038;.2995,.0475,.0436;-3.237,-3.8038,2.126;1.1273,-.4621,-.9534;.9079,.7734,1.0637;-2.2553,-4.9673,2.1378;2.5023,-.2842,-.9265;2.2764,.9734,1.1142;-1.519,3.1177,.0733;3.0642,.4343,.1136;.0496,3.7636,-1.1022;-.9224,-2.7799,1.0211;-2.5261,-1.0211,2.7139;-.7615,-1.0679,2.5878;-3.1448,-3.4528,.0081;-3.9076,-2.1529,.9125;-2.9187,.9318,-.8574;-1.6505,.544,-2.0171;-4.2552,-4.1983,2.1143;-3.1502,-3.2397,3.0596;.3016,1.2053,1.8474;-1.2209,-4.6388,2.2462;-2.4644,-5.6439,2.9671;-2.3211,-5.5474,1.2156;3.1212,-.6957,-1.7114;2.7123,1.5427,1.9228;-2.3011,3.0122,.8077;.8478,4.3713,-1.4983; 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" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.4907,-1.3171,-2.3173;4.776,.6679,.1478;-1.6568,-1.3638,-.285;-1.7584,.2091,1.277;-1.2841,2.2125,-.878;-.2608,2.6135,-1.6379;-.6967,4.1312,-.0435;-1.2246,-.0739,.016;-1.7725,-2.0963,.9359;-1.6901,-1.0028,2.0143;-3.0795,-2.8678,.9302;-1.8395,.8894,-1.0038;.2995,.0475,.0436;-3.237,-3.8038,2.126;1.1273,-.4621,-.9534;.9079,.7734,1.0637;-2.2553,-4.9673,2.1378;2.5023,-.2842,-.9265;2.2764,.9734,1.1142;-1.519,3.1177,.0733;3.0642,.4343,.1136;.0496,3.7636,-1.1022;-.9224,-2.7799,1.0211;-2.5261,-1.0211,2.7139;-.7615,-1.0679,2.5878;-3.1448,-3.4528,.0081;-3.9076,-2.1529,.9125;-2.9187,.9318,-.8574;-1.6505,.544,-2.0171;-4.2552,-4.1983,2.1143;-3.1502,-3.2397,3.0596;.3016,1.2053,1.8474;-1.2209,-4.6388,2.2462;-2.4644,-5.6439,2.9671;-2.3211,-5.5474,1.2156;3.1212,-.6957,-1.7114;2.7123,1.5427,1.9228;-2.3011,3.0122,.8077;.8478,4.3713,-1.4983; 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! ( 0.4s) GEPOL surface points 1640 GEPOL Volume 2511.8223 GEPOL Surface-area 1214.5795 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1817.03284849 2194.17205604 -4011.20490453 -6854.04376470 2842.83886017 -0.02696328 -3628.96676904 1811.93392055 2.00281408 89.000325892380 89.000325892380 178.000651784761 -128.819340034531 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4624 -2765.3936 -524.0674 -523.9090 -394.9740 -393.2161 -392.3729 -283.1472 -281.8337 -281.7392 -281.4462 -281.1000 -281.0164 -280.9463 -280.8804 -280.4483 -280.3003 -280.1716 -280.1238 -279.3559 -279.3388 -279.0188 -260.7632 -260.6972 -199.5981 -199.5352 -199.3682 -199.3593 -199.3037 -199.2879 -33.6782 -33.1533 -30.7990 -28.3045 -28.1374 -27.2318 -26.4971 -25.9205 -25.3740 -24.3640 -23.7194 -23.3004 -22.8769 -21.7186 -20.6436 -20.3141 -20.1682 -19.9319 -19.4881 -18.9814 -18.5272 -17.9125 -17.3758 -16.9954 -16.5340 -16.4458 -16.0227 -15.7210 -15.6291 -15.1573 -15.1090 -14.7636 -14.5491 -14.3911 -14.2171 -14.0742 -13.9159 -13.6979 -13.4915 -13.3794 -13.0322 -12.8340 -12.8039 -12.4557 -12.0824 -11.9187 -11.7515 -11.5936 -11.5169 -11.3771 -11.2377 -11.1593 -10.8036 -10.6831 -10.4053 -10.0618 -9.7729 -9.5148 -9.1449 1.0536 1.1786 2.1495 2.5899 3.3320 3.3814 3.6501 3.7830 3.8726 4.2095 4.3340 4.4673 4.6469 4.7992 4.9092 4.9210 5.0578 5.2152 5.2413 5.4184 5.5066 5.5898 5.6556 5.9406 6.0850 6.1606 6.2791 6.3761 6.5468 6.7132 6.8300 6.9720 7.2610 7.3079 7.5782 7.6756 7.9070 8.0294 8.1504 8.2492 8.4045 8.4267 8.5672 8.6830 8.7916 8.8325 8.9484 9.1034 9.1367 9.3402 9.3709 9.4496 9.6349 9.8718 10.0809 10.2652 10.3730 10.6530 10.6973 10.7219 10.8748 10.9792 11.0759 11.2902 11.3681 11.4761 11.5448 11.7645 11.8880 11.9601 12.1131 12.1797 12.3260 12.3986 12.5534 12.6478 12.7300 12.8357 13.0515 13.1042 13.2263 13.3277 13.3916 13.5222 13.7501 13.7665 13.8787 13.9797 14.0170 14.1449 14.3053 14.3796 14.4423 14.5093 14.6146 14.6506 14.8040 14.8781 14.8889 15.0077 15.1393 15.2440 15.2942 15.4098 15.5623 15.7725 15.9357 15.9441 16.0082 16.1456 16.4421 16.5004 16.6795 16.9704 17.1383 17.2424 17.3736 17.5290 17.6751 17.8238 17.9112 18.1009 18.1334 18.4451 18.6147 18.6471 18.9439 19.0483 19.1165 19.1793 19.6985 19.9337 20.0547 20.1386 20.2413 20.3520 20.7033 20.7805 21.0278 21.2528 21.3125 21.3761 21.4393 21.7688 21.9819 22.0619 22.2706 22.4044 22.6500 22.7417 23.1091 23.2243 23.5012 23.6419 23.6662 23.8499 23.9593 24.1479 24.2414 24.5096 24.7317 24.8512 24.9276 25.2497 25.3974 25.4383 25.6808 26.1083 26.2594 26.4320 26.7002 27.0141 27.2129 27.4223 27.5937 27.8171 28.0194 28.1673 28.2749 28.3435 28.5197 28.6827 29.0267 29.0945 29.3441 29.4296 29.5059 29.7023 29.8240 30.0403 30.1512 30.3722 30.5388 30.6030 30.8571 30.8852 31.1106 31.1950 31.4482 31.4764 31.8277 31.8950 32.0704 32.2972 32.4634 32.7707 33.0379 33.1891 33.2964 33.4342 33.6383 33.7080 34.0190 34.1011 34.2289 34.6110 34.7601 34.8155 35.0675 35.2923 35.3349 35.8055 36.0458 36.1975 36.3135 36.4822 36.6880 36.7882 36.8975 37.0312 37.2013 37.4161 37.5907 37.7880 37.9330 38.0318 38.1761 38.2269 38.5408 38.7658 38.9375 39.1888 39.2303 39.4887 39.7097 39.9850 40.0458 40.2456 40.4675 40.6054 40.7118 40.7678 41.1099 41.4448 41.5812 41.8394 42.0817 42.2149 42.2376 42.3990 42.4674 42.5737 42.6926 42.8587 42.9756 43.0782 43.1435 43.3702 43.6051 43.7265 44.0016 44.0537 44.2909 44.6261 44.7533 44.8849 45.0539 45.1711 45.2215 45.3154 45.5394 45.6455 45.9345 46.1084 46.3229 46.7452 46.8868 46.9569 47.0548 47.3514 47.4994 47.6409 48.0650 48.0962 48.2309 48.3282 48.6348 48.8661 48.9824 49.4038 49.6608 49.7994 49.8970 50.0573 50.3454 50.4376 50.8589 51.1499 51.3126 51.5355 51.7621 51.8509 52.1030 52.2775 52.4384 52.5122 52.8332 52.8833 53.0603 53.2783 53.6331 53.6881 53.8845 54.5183 54.7182 55.0583 55.2275 55.5222 55.8394 55.8809 55.9933 56.5012 56.8852 57.0422 57.3339 57.4835 57.7718 58.1680 58.2270 58.2780 58.6284 58.8941 59.1247 59.4029 59.4080 59.5542 59.6812 59.8024 59.9669 60.1527 60.2839 60.4193 60.7051 61.0199 61.3593 61.5096 61.7655 61.7908 62.1635 62.3958 62.6931 62.8226 63.1483 63.5256 63.8892 64.1209 64.2770 64.5306 64.5947 64.7264 64.8890 65.2213 65.5268 65.7843 65.8489 66.2166 66.3910 66.5685 66.8402 66.9131 67.0707 67.3300 67.7806 68.2628 68.3338 68.4799 68.8572 69.2195 69.5612 69.7376 70.1780 70.6020 70.7896 70.9284 71.2320 71.5318 72.2238 72.3359 72.7275 73.2738 73.4097 73.5751 73.7730 73.9748 74.3012 74.4627 74.5791 74.9294 75.2624 75.4302 75.8551 75.9387 76.1902 76.3930 76.5520 76.8894 77.1218 77.5626 77.8288 78.0150 78.1836 78.3668 78.6952 78.9897 79.2042 79.2504 79.3427 79.5930 79.7542 80.0360 80.1356 80.4715 80.6301 80.7800 80.8782 81.1527 81.2655 81.3553 81.5725 81.6913 81.7581 82.0301 82.1855 82.3011 82.5290 82.5683 82.8466 83.2184 83.4261 83.4365 83.6446 83.8166 83.8798 84.0880 84.2431 84.2913 84.6475 84.9225 85.1630 85.2171 85.4163 85.5570 85.6918 85.8957 86.0074 86.2809 86.3321 86.6206 86.7605 87.0459 87.1531 87.4896 87.5262 87.6240 87.7007 88.0169 88.0523 88.2898 88.3026 88.3980 88.5582 88.8059 89.0274 89.1561 89.3808 89.4677 89.5832 89.8367 89.8946 90.1599 90.3575 90.5172 90.6826 90.7474 90.9015 91.1437 91.3491 91.3815 91.5186 91.6854 91.8009 92.1732 92.3676 92.4949 92.5525 92.8958 92.9877 93.1974 93.3364 93.7535 93.8715 94.1753 94.2971 94.6623 94.8140 94.9303 95.1699 95.3855 95.5640 95.6752 95.9808 96.1936 96.4167 96.4691 96.7900 96.9318 97.0968 97.1488 97.4829 97.7626 97.9599 98.0557 98.2872 98.3992 98.6550 98.8948 99.2161 99.2946 99.3602 99.7555 99.9949 100.2438 100.3181 100.6377 100.8394 100.9915 101.0967 101.2458 101.4286 101.6868 101.9853 102.0851 102.4173 102.5106 102.6037 102.7810 103.0307 103.0894 103.2614 103.5502 103.7372 103.7493 103.9313 103.9912 104.2794 104.3175 104.6739 104.8421 105.1362 105.3267 105.6256 105.8577 105.9414 106.2826 106.5963 106.8203 107.0020 107.3109 107.3443 107.4157 107.6653 107.9965 108.1107 108.1594 108.3475 108.5165 108.5961 108.7481 108.9716 109.2920 109.4046 109.6932 109.8028 110.0338 110.3186 110.4677 110.5989 110.7818 111.0224 111.2805 111.4103 111.5367 111.7752 111.8929 112.1603 112.3713 112.7203 112.7951 113.0139 113.1393 113.4970 113.6096 113.8002 113.9097 114.0629 114.3193 114.7709 114.8858 115.1282 115.2039 115.3681 115.6423 115.8084 116.1007 116.3739 116.4850 116.6970 116.8206 117.0826 117.3013 117.3259 117.5680 117.7305 118.0175 118.2117 118.4198 118.7280 118.7906 119.1888 119.2305 119.5231 119.6657 119.9410 120.2857 120.5420 120.8703 121.0293 121.4538 121.8340 121.9901 122.1667 122.2709 122.3819 122.6285 122.7653 122.9272 123.2184 123.6059 123.7830 124.6502 124.8487 125.0189 125.0943 125.6490 126.0087 126.2101 126.4699 126.7425 127.0319 127.5642 128.5268 128.7631 128.8603 128.9956 129.4152 129.7320 129.9534 130.3483 130.6463 130.7319 131.0541 131.3941 131.7125 131.8282 131.9822 132.2719 132.4307 132.7103 133.0790 133.3635 133.5595 133.7062 133.8740 134.0942 134.3560 134.4450 134.5932 135.1936 135.3059 135.4501 135.6702 136.0112 136.1996 136.3426 136.5392 136.6457 137.0361 137.2109 137.4888 137.5552 138.0091 138.2919 138.5151 139.0955 139.3384 139.6468 139.8375 140.3479 140.4107 141.0467 141.4761 141.6863 141.7895 141.8101 142.3019 142.7913 143.2140 143.3089 143.5307 144.0351 144.3718 144.8460 145.0178 145.3225 145.4357 146.0810 146.2937 146.5732 147.2031 147.3668 147.6998 148.0521 148.1931 148.3743 148.7319 148.9890 149.0274 149.3242 149.4034 149.7077 150.4368 150.8057 151.0171 151.7256 152.0386 152.1479 152.4055 152.6300 153.0921 153.4477 153.7411 153.9145 154.0736 154.2131 154.6800 154.8245 155.2693 155.8905 156.1153 156.5013 156.5639 156.7020 157.3193 157.7630 158.0008 158.2001 158.3698 158.8848 159.1159 159.3037 159.5699 159.7750 160.0175 160.3097 160.5516 161.5724 161.8029 162.3654 164.3667 165.0813 165.6444 167.1038 167.8866 168.8909 169.9997 170.8285 172.3446 172.6764 173.7047 175.2416 175.9724 177.2561 178.5520 183.1737 188.2769 189.4716 190.6121 193.4162 195.0791 196.5825 197.6912 201.5372 205.3606 206.2624 208.1141 221.4597 222.8456 222.9977 223.3189 224.5106 224.7580 227.3120 228.2019 229.1502 230.4811 294.7110 295.6728 297.2847 299.6330 312.3458 313.3349 613.9208 622.7428 627.7124 632.4036 634.0960 634.5339 635.6820 638.8332 640.2864 641.0856 642.1379 643.1830 646.5933 649.7585 652.1022 712.8887 717.0043 878.8027 883.9115 901.6674 1215.6509 1217.7431 -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 Cl Cl O O 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 -0.075573 -0.084852 -0.381371 -0.389318 0.109778 -0.335100 -0.407111 0.581064 0.128958 -0.008625 -0.161500 -0.082264 -0.104244 -0.103744 -0.033651 -0.165549 -0.275563 -0.137434 -0.192112 0.058540 0.117410 0.058160 0.097810 0.107037 0.103836 0.075617 0.085868 0.132061 0.131793 0.075047 0.056691 0.159627 0.079801 0.093231 0.082691 0.121155 0.148450 0.171885 0.161499 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 Cl Cl O O 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 17.0756 17.0849 8.3814 8.3893 6.8902 7.3351 7.4071 5.4189 5.8710 6.0086 6.1615 6.0823 6.1042 6.1037 6.0337 6.1655 6.2756 6.1374 6.1921 5.9415 5.8826 5.9418 0.9022 0.8930 0.8962 0.9244 0.9141 0.8679 0.8682 0.9250 0.9433 0.8404 0.9202 0.9068 0.9173 0.8788 0.8516 0.8281 0.8385 17.0000 17.0000 8.0000 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 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 -0.0756 -0.0849 -0.3814 -0.3893 0.1098 -0.3351 -0.4071 0.5811 0.1290 -0.0086 -0.1615 -0.0823 -0.1042 -0.1037 -0.0337 -0.1655 -0.2756 -0.1374 -0.1921 0.0585 0.1174 0.0582 0.0978 0.1070 0.1038 0.0756 0.0859 0.1321 0.1318 0.0750 0.0567 0.1596 0.0798 0.0932 0.0827 0.1212 0.1484 0.1719 0.1615 1.2442 1.2189 2.0098 1.9712 3.3677 2.8835 3.0290 3.8654 3.8279 3.9117 3.9447 3.8163 3.5553 3.8853 3.9993 3.8756 3.9280 4.0804 4.0772 4.0695 3.8543 4.0450 1.0037 1.0050 0.9956 1.0157 1.0122 1.0217 1.0266 1.0063 1.0130 1.0144 1.0010 1.0032 1.0009 1.0252 1.0051 1.0052 0.9965 1.2442 1.2189 2.0098 1.9712 3.3677 2.8835 3.0290 3.8654 3.8279 3.9117 3.9447 3.8163 3.5553 3.8853 3.9993 3.8756 3.9280 4.0804 4.0772 4.0695 3.8543 4.0450 1.0037 1.0050 0.9956 1.0157 1.0122 1.0217 1.0266 1.0063 1.0130 1.0144 1.0010 1.0032 1.0009 1.0252 1.0051 1.0052 0.9965 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0777 1.0098 1.0317 0.9077 0.9592 0.9360 1.0577 0.8626 1.3564 1.6436 1.5883 1.3722 0.8914 0.8882 0.9177 0.9367 0.9994 0.9808 1.0075 0.9366 1.0123 0.9980 0.9899 0.9998 1.3058 1.2279 0.9305 1.0014 1.0060 1.4429 1.4888 0.9865 0.9916 0.9962 0.9931 1.3859 0.9676 1.3853 0.9791 0.9554 0.9648 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.022620528 -1817.055469019276 -30.14249 28.80661 -1.33588 -20.28987 18.65100 -1.63887 19.19404 -17.65538 1.53866 2.61495 6.64667