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 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 1 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 5 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39nClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:.4313,-2.1062,-1.5475;2.3391,1.8622,1.5032;5.7006,-1.0848,-1.4725;.2734,.1328,.3331;-3.887,-.1037,-1.1159;-2.4907,-.5488,.5974;-2.983,1.6833,-.0593;-2.1676,3.7308,-.0304;-2.7257,-1.9828,.4183;-1.6538,-.1586,1.7178;-4.0807,-2.464,.9259;-.1907,-.5022,1.5235;-3.1355,.2748,-.2407;-4.3565,-2.146,2.3872;1.527,-.1683,-.0507;-4.0592,2.539,-.1402;-1.8656,2.4676,-.0127;1.7682,-1.1989,-.9549;2.6186,.5654,.4051;-3.5342,3.7895,-.1;3.0446,-1.4902,-1.4045;3.9073,.2967,-.0223;4.1017,-.7362,-.924;-2.6125,-2.24,-.6343;-1.9336,-2.5097,.9495;-1.9859,-.6854,2.6142;-1.7745,.8999,1.9348;-4.1023,-3.5464,.778;-4.8769,-2.0566,.3021;.3645,-.1526,2.3985;-.0448,-1.5836,1.4537;-4.4006,-1.0713,2.5725;-5.3184,-2.5586,2.6936;-3.5969,-2.5708,3.0467;-5.0751,2.1869,-.1952;-.8692,2.0601,.0103;-4.0659,4.7279,-.1166;3.2067,-2.2897,-2.1139;4.7392,.8832,.3414; 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 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 970 ENuc 2417.9138357395 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 7.875e-06 Time for diagonalization 0.555 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.287 sec Total time needed 0.845 sec 17 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 1 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39nClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:.4313,-2.1062,-1.5475;2.3391,1.8622,1.5032;5.7006,-1.0848,-1.4725;.2734,.1328,.3331;-3.887,-.1037,-1.1159;-2.4907,-.5488,.5974;-2.983,1.6833,-.0593;-2.1676,3.7308,-.0304;-2.7257,-1.9828,.4183;-1.6538,-.1586,1.7178;-4.0807,-2.464,.9259;-.1907,-.5022,1.5235;-3.1355,.2748,-.2407;-4.3565,-2.146,2.3872;1.527,-.1683,-.0507;-4.0592,2.539,-.1402;-1.8656,2.4676,-.0127;1.7682,-1.1989,-.9549;2.6186,.5654,.4051;-3.5342,3.7895,-.1;3.0446,-1.4902,-1.4045;3.9073,.2967,-.0223;4.1017,-.7362,-.924;-2.6125,-2.24,-.6343;-1.9336,-2.5097,.9495;-1.9859,-.6854,2.6142;-1.7745,.8999,1.9348;-4.1023,-3.5464,.778;-4.8769,-2.0566,.3021;.3645,-.1526,2.3985;-.0448,-1.5836,1.4537;-4.4006,-1.0713,2.5725;-5.3184,-2.5586,2.6936;-3.5969,-2.5708,3.0467;-5.0751,2.1869,-.1952;-.8692,2.0601,.0103;-4.0659,4.7279,-.1166;3.2067,-2.2897,-2.1139;4.7392,.8832,.3414; 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" 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39nClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:.4313,-2.1062,-1.5475;2.3391,1.8622,1.5032;5.7006,-1.0848,-1.4725;.2734,.1328,.3331;-3.887,-.1037,-1.1159;-2.4907,-.5488,.5974;-2.983,1.6833,-.0593;-2.1676,3.7308,-.0304;-2.7257,-1.9828,.4183;-1.6538,-.1586,1.7178;-4.0807,-2.464,.9259;-.1907,-.5022,1.5235;-3.1355,.2748,-.2407;-4.3565,-2.146,2.3872;1.527,-.1683,-.0507;-4.0592,2.539,-.1402;-1.8656,2.4676,-.0127;1.7682,-1.1989,-.9549;2.6186,.5654,.4051;-3.5342,3.7895,-.1;3.0446,-1.4902,-1.4045;3.9073,.2967,-.0223;4.1017,-.7362,-.924;-2.6125,-2.24,-.6343;-1.9336,-2.5097,.9495;-1.9859,-.6854,2.6142;-1.7745,.8999,1.9348;-4.1023,-3.5464,.778;-4.8769,-2.0566,.3021;.3645,-.1526,2.3985;-.0448,-1.5836,1.4537;-4.4006,-1.0713,2.5725;-5.3184,-2.5586,2.6936;-3.5969,-2.5708,3.0467;-5.0751,2.1869,-.1952;-.8692,2.0601,.0103;-4.0659,4.7279,-.1166;3.2067,-2.2897,-2.1139;4.7392,.8832,.3414; 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! ( 0.3s) GEPOL surface points 1440 GEPOL Volume 2787.3482 GEPOL Surface-area 1322.1795 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2276.66578083 2417.91383574 -4694.57961657 -7934.26192021 3239.68230364 -0.02969339 -4547.50679493 2270.84101409 2.00256503 96.999928568805 96.999928568805 193.999857137609 -149.625952099511 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 2.0000 2.0000 2.0000 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 -2765.6774 -2765.6615 -2765.5729 -524.5136 -522.9011 -394.3440 -393.8118 -392.1904 -283.7729 -282.0994 -281.9872 -281.9817 -281.9567 -281.3759 -281.2466 -280.9053 -280.5432 -280.5398 -280.5211 -280.4327 -280.0228 -279.4176 -279.1520 -260.9726 -260.9570 -260.8722 -199.8126 -199.7974 -199.7101 -199.5767 -199.5655 -199.5616 -199.5487 -199.4751 -199.4674 -32.9158 -32.7151 -31.0629 -29.3588 -28.5173 -27.5148 -27.4011 -27.3481 -25.6104 -24.8058 -24.4007 -23.6689 -23.6311 -23.1221 -22.2706 -21.2002 -20.4874 -20.1841 -19.6193 -19.5727 -19.2188 -18.4766 -18.0678 -17.6006 -17.3299 -16.5212 -16.3889 -16.2575 -15.8549 -15.5738 -15.3938 -15.1684 -15.0071 -14.9287 -14.7752 -14.5733 -14.3872 -14.1619 -14.0071 -13.8154 -13.7920 -13.6116 -13.3962 -13.2801 -13.0835 -12.9631 -12.6361 -12.1739 -11.8940 -11.6704 -11.6416 -11.6024 -11.3068 -11.2319 -11.1746 -10.8005 -10.4653 -10.1286 -9.5963 -9.4633 -9.1354 -8.9803 0.8671 1.0543 1.7455 1.9743 3.0273 3.2076 3.4686 3.5437 3.6049 3.8169 3.9218 4.2303 4.3837 4.6004 4.6512 4.8211 4.9208 5.0005 5.2149 5.3295 5.3641 5.4209 5.5169 5.7329 5.8266 5.8875 6.1061 6.1584 6.3368 6.4798 6.5293 6.7635 7.1019 7.1885 7.4290 7.5698 7.6565 7.8045 7.8234 7.9193 8.0522 8.2606 8.3376 8.4683 8.5104 8.5898 8.7719 8.8056 8.8817 8.9800 9.0834 9.2809 9.3083 9.6018 9.7177 9.7375 9.9670 10.0982 10.3122 10.4139 10.4958 10.5181 10.7010 10.8037 10.9013 11.0003 11.0996 11.2626 11.4735 11.4947 11.6658 11.7374 11.8152 11.9590 12.0409 12.0975 12.2191 12.3962 12.4531 12.5107 12.7052 12.9266 13.0534 13.1468 13.2264 13.3495 13.4730 13.5892 13.7166 13.7964 13.8415 13.9249 13.9941 14.1990 14.2882 14.3117 14.4215 14.4712 14.5099 14.5734 14.7079 14.7989 14.9106 15.0112 15.1094 15.2282 15.3602 15.4647 15.6664 15.7956 15.8703 16.0226 16.1174 16.1983 16.4721 16.6450 16.7619 16.8965 17.0472 17.1953 17.2535 17.3100 17.5189 17.5980 17.6706 17.8405 18.0203 18.1400 18.2441 18.4547 18.5733 18.7679 18.8811 19.0016 19.2729 19.3533 19.5632 19.6724 19.9802 20.0526 20.2560 20.3915 20.5080 20.7278 20.9997 21.0107 21.1859 21.4471 21.5025 21.7213 21.9632 22.0346 22.1217 22.2020 22.2766 22.4854 22.5437 22.7036 22.7709 23.0093 23.2040 23.3138 23.5538 23.6872 23.8323 23.9081 24.1722 24.2485 24.4774 24.5964 24.6383 25.0181 25.2070 25.5015 25.6969 25.8571 25.9221 26.3265 26.5721 27.0248 27.3045 27.4116 27.4612 27.6320 27.8320 27.9197 28.0035 28.1534 28.4227 28.4935 28.6311 28.7226 28.9820 29.1056 29.2334 29.6433 29.6697 29.9462 30.0400 30.1021 30.3131 30.3706 30.5777 30.8507 30.8694 31.0208 31.3289 31.4989 31.5691 31.8747 32.1067 32.1227 32.4051 32.6160 32.7307 32.8798 33.2372 33.3035 33.4214 33.6163 33.7349 33.9460 34.0956 34.2499 34.3631 34.5261 34.7519 35.0632 35.1747 35.3859 35.5738 35.7221 35.9802 36.1069 36.2139 36.4004 36.4866 36.6485 36.7252 36.9020 37.1363 37.2705 37.5332 37.7500 37.8735 37.9816 38.0992 38.3969 38.4935 38.6032 38.9677 39.1571 39.3604 39.5968 39.8785 39.9378 40.2998 40.6526 40.6919 40.8916 41.0965 41.1595 41.2822 41.4800 41.8640 42.0151 42.0902 42.2961 42.5653 42.7427 42.8372 42.9543 43.1691 43.3192 43.4902 43.6590 43.8351 43.9294 44.0355 44.1363 44.2277 44.4784 44.6261 44.7979 44.9048 45.0996 45.5904 45.6688 45.7386 45.7936 45.9390 46.1624 46.3423 46.5042 46.5905 46.8317 46.9028 47.0575 47.4694 47.6407 47.7209 47.9458 48.0990 48.3006 48.6264 48.7244 49.0092 49.0362 49.5099 49.7784 49.9309 50.3305 50.4242 50.5850 50.7265 51.0195 51.1500 51.4341 51.6462 51.7297 51.8079 52.0537 52.1661 52.3630 52.4342 52.5115 52.7800 52.9220 53.0628 53.3479 53.5462 53.6385 53.8619 53.9234 54.1968 54.5504 54.6277 54.7346 55.0971 55.3550 55.4613 55.7838 56.0477 56.2696 56.5879 56.7240 56.9024 57.1386 57.4080 57.5985 57.8544 57.9265 58.1103 58.2434 58.5341 58.8278 59.1257 59.2495 59.3080 59.4062 59.5995 59.7247 59.8343 59.9212 60.3391 60.4514 60.6196 60.8137 60.9202 61.1062 61.2036 61.5534 62.2944 62.3454 62.5583 62.7206 62.9833 63.0659 63.2025 63.3956 63.6007 63.8274 63.9700 64.0650 64.1801 64.2120 64.5435 64.7376 65.1605 65.4093 65.5777 65.8870 66.0662 66.2935 66.4378 66.5476 66.5981 66.9542 67.2751 67.3548 67.4168 67.5827 67.6860 68.1269 68.4540 68.6933 69.0325 69.2908 69.8768 70.2320 70.5110 70.5931 70.7455 71.0551 71.8100 72.1632 72.2311 72.4052 72.6294 73.1551 73.5088 73.8716 74.1279 74.2414 74.4899 74.7651 75.0184 75.2041 75.4598 75.6728 75.7866 75.9267 76.3740 76.5368 76.7865 77.1806 77.4389 77.7036 77.8982 78.1314 78.1922 78.5441 78.9265 79.1901 79.3162 79.4070 79.7074 80.0507 80.0834 80.2636 80.4702 80.7562 80.8509 80.9476 81.1952 81.4365 81.5859 81.6854 81.7523 81.7925 81.9620 82.1389 82.1725 82.2503 82.5287 82.7093 83.1603 83.2383 83.3155 83.3550 83.4473 83.6544 83.8307 83.9488 84.1669 84.3113 84.4151 84.7231 84.8033 85.0740 85.3102 85.5020 85.5905 85.9260 86.1975 86.3976 86.4524 86.6065 86.7379 86.8046 87.0510 87.5180 87.5567 87.7090 87.8228 88.0038 88.1060 88.3162 88.3500 88.4411 88.4802 88.5671 88.7579 88.8817 89.0016 89.1929 89.2301 89.4376 89.5283 89.6385 89.6429 89.8699 90.0242 90.1150 90.2772 90.3963 90.6567 90.7308 91.0693 91.1556 91.3893 91.5225 91.9414 92.0247 92.1677 92.2560 92.6442 92.7711 93.0548 93.2245 93.3436 93.4416 93.6503 93.9367 94.0020 94.1643 94.5955 94.8673 95.2274 95.2839 95.5713 95.7593 95.9235 96.0808 96.2588 96.5079 96.7456 96.9669 97.0459 97.2260 97.3801 97.5086 97.6354 98.0642 98.1877 98.2893 98.5411 98.7975 98.9305 99.2347 99.3708 99.5331 99.9602 100.1639 100.2156 100.6179 100.8111 100.8927 101.1436 101.2236 101.3479 101.5452 101.6430 101.7774 102.0317 102.4423 102.6640 102.7829 102.8300 103.1799 103.2782 103.3909 103.5251 103.7674 103.9480 104.2962 104.4528 104.7238 104.7946 104.9629 105.2438 105.6554 106.0045 106.0291 106.1448 106.2638 106.4361 106.6866 106.9650 107.1449 107.4859 107.7657 107.9867 108.0718 108.3807 108.5636 108.6837 108.8949 109.1910 109.2482 109.4236 109.7024 110.1706 110.3561 110.3995 110.8803 110.9096 111.0530 111.6171 111.6701 111.7500 111.9067 112.0548 112.1833 112.5757 113.0873 113.1700 113.3124 113.4489 113.8083 113.9214 114.1730 114.4828 114.5674 114.8392 114.8576 115.0593 115.1782 115.4128 115.4567 115.6879 115.7678 115.9891 116.3123 116.5892 116.8419 117.1626 117.4045 117.5400 117.7217 117.9235 118.1157 118.3909 118.4927 118.6764 118.9191 119.2758 119.4497 119.7811 119.9196 120.2929 120.7225 120.7761 120.9797 121.1428 121.2340 121.3712 121.6884 121.7320 122.1209 122.2271 122.8504 122.9173 123.2865 123.4432 123.6480 124.2846 124.5741 124.8664 125.0153 125.3600 125.7371 125.9461 126.0808 126.9587 127.0921 127.5313 127.7315 127.9202 128.5279 128.6581 129.0214 129.2580 129.7967 130.4563 130.8829 131.0180 131.2893 131.5224 131.6537 132.2835 132.6511 132.8355 133.2493 133.4249 133.7476 133.9591 134.2396 134.3161 134.4335 134.6592 134.8874 135.3390 135.7304 135.7660 136.2978 136.4798 136.8068 137.3582 137.4809 137.8808 138.1383 138.2786 138.8319 138.9855 139.3500 140.0507 140.2430 140.3607 140.7094 141.3417 141.5069 141.5399 141.7190 142.1506 142.5437 142.7042 142.9548 143.2790 143.8014 144.1024 144.2495 144.4754 144.9735 145.3086 145.6484 145.9200 146.2450 146.5858 146.7328 146.9932 147.1383 147.3314 147.7619 148.0889 148.8894 149.1138 149.4260 149.7757 150.0019 150.2538 150.6615 150.8828 151.1862 151.2668 151.5709 151.7068 152.0412 152.0951 152.4331 152.7060 152.9798 153.2727 153.3363 153.7365 154.0015 154.0894 154.2428 154.5648 155.1133 155.2464 155.6124 155.9640 156.3166 156.5526 157.0474 157.5111 157.7515 158.1336 158.2761 158.5968 159.1766 159.5411 159.9389 160.2869 161.1362 161.3716 161.7805 163.1978 163.7013 164.2426 164.8949 166.2356 166.7932 168.1849 170.2361 171.6783 172.2958 172.7538 174.3347 175.7644 177.2145 178.1266 178.1524 178.3097 183.1411 184.8171 188.7576 189.4999 190.9227 192.5411 196.0854 197.1399 198.7465 201.0639 204.9437 221.3163 222.1218 222.3307 222.7344 223.1535 223.3416 223.6972 223.9920 224.5283 227.2139 227.6772 228.2350 228.8526 229.2254 230.8321 294.5576 295.1519 295.2653 297.1246 298.3604 299.4820 311.5338 312.7992 313.1415 607.6784 622.3087 623.5591 629.2175 631.9892 634.2412 638.6892 640.9740 642.2611 643.0378 644.1683 644.9777 646.7445 647.6629 648.1170 712.6349 714.7544 716.1617 883.5836 900.8060 905.6864 1199.5192 1214.4166 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 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 -0.061882 -0.060198 -0.073641 -0.346601 -0.476355 -0.100249 -0.054819 -0.380949 -0.076034 -0.099330 -0.100096 -0.043108 0.386044 -0.290690 0.292210 -0.125184 0.037418 -0.043586 -0.032076 -0.123117 -0.081942 -0.086432 0.036284 0.095029 0.109377 0.132060 0.130061 0.076980 0.075613 0.125884 0.116867 0.080494 0.100221 0.086313 0.180289 0.166140 0.165552 0.131736 0.131718 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 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 17.0619 17.0602 17.0736 8.3466 8.4764 7.1002 7.0548 7.3809 6.0760 6.0993 6.1001 6.0431 5.6140 6.2907 5.7078 6.1252 5.9626 6.0436 6.0321 6.1231 6.0819 6.0864 5.9637 0.9050 0.8906 0.8679 0.8699 0.9230 0.9244 0.8741 0.8831 0.9195 0.8998 0.9137 0.8197 0.8339 0.8344 0.8683 0.8683 17.0000 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 -0.0619 -0.0602 -0.0736 -0.3466 -0.4764 -0.1002 -0.0548 -0.3809 -0.0760 -0.0993 -0.1001 -0.0431 0.3860 -0.2907 0.2922 -0.1252 0.0374 -0.0436 -0.0321 -0.1231 -0.0819 -0.0864 0.0363 0.0950 0.1094 0.1321 0.1301 0.0770 0.0756 0.1259 0.1169 0.0805 0.1002 0.0863 0.1803 0.1661 0.1656 0.1317 0.1317 1.2551 1.2536 1.2266 1.9524 2.0354 3.1221 3.2772 3.1130 3.8745 3.8775 3.8642 3.8472 4.2535 3.9338 3.6950 3.9292 4.0036 4.0122 4.0246 4.0346 3.9940 4.0087 3.9136 1.0168 0.9955 1.0021 0.9994 1.0115 1.0216 1.0069 0.9965 0.9989 1.0068 0.9971 0.9977 1.0272 1.0010 1.0135 1.0136 1.2551 1.2536 1.2266 1.9524 2.0354 3.1221 3.2772 3.1130 3.8745 3.8775 3.8642 3.8472 4.2535 3.9338 3.6950 3.9292 4.0036 4.0122 4.0246 4.0346 3.9940 4.0087 3.9136 1.0168 0.9955 1.0021 0.9994 1.0115 1.0216 1.0069 0.9965 0.9989 1.0068 0.9971 0.9977 1.0272 1.0010 1.0135 1.0136 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0931 1.0981 1.0232 0.8730 0.9660 1.8942 0.8549 0.8834 1.3358 0.9644 1.1164 1.1868 1.7277 1.3203 0.9476 0.9923 0.9978 0.9430 0.9905 0.9949 0.9208 1.0049 1.0097 0.9841 0.9882 0.9904 0.9951 0.9959 1.3255 1.3216 1.7048 0.9500 0.9522 1.3960 1.3934 0.9678 1.3745 0.9627 1.3825 0.9589 0 17 1 18 2 22 3 11 3 14 4 12 5 8 5 9 5 12 6 12 6 15 6 16 7 16 7 19 8 10 8 23 8 24 9 11 9 25 9 26 10 13 10 27 10 28 11 29 11 30 13 31 13 32 13 33 14 17 14 18 15 19 15 34 16 35 17 20 18 21 19 36 20 22 20 37 21 22 21 38 -0.022888445 -2276.688669277622 -41.78731 42.46512 0.67781 -8.04452 5.75591 -2.28860 17.09008 -14.90720 2.18288 3.23452 8.22150