Orca 5.0.2 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 Cl Cl O O 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 1 1 2 2 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 5 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1965,-.445,-2.014;4.5926,.7131,.5518;-1.2826,-2.2638,-.1408;-1.519,-1.5879,1.984;-2.5956,.4921,-.3039;-2.7182,1.491,.7608;-1.4043,2.2626,.8859;-2.2617,1.0795,-1.5911;-.9913,2.9108,-.4294;-.9586,1.8621,-1.5317;-3.7521,-.3846,-.3828;-3.9159,2.4373,.6254;-3.4846,-1.7303,-1.0503;-2.642,-2.708,-.2586;-.879,-1.6669,.9628;.499,-1.1234,.8336;1.1535,-1.0776,-.3915;1.1232,-.6119,1.9664;2.4145,-.5138,-.4823;2.3852,-.0559,1.8776;3.0327,.0011,.6523;-2.8589,.9308,1.6913;-.6199,1.5692,1.2033;-1.4973,3.012,1.6761;-3.0669,1.7342,-1.9666;-2.1602,.2804,-2.3286;-.0124,3.3846,-.3245;-1.6911,3.7086,-.6963;-.7743,2.3244,-2.5046;-.1318,1.169,-1.3495;-4.1112,-.5711,.6339;-4.5898,.0936,-.9155;-3.9594,3.1054,1.4878;-3.871,3.0635,-.2665;-4.8618,1.894,.5965;-4.4502,-2.2214,-1.2028;-3.0612,-1.6022,-2.0495;-2.5852,-3.6616,-.7839;-3.072,-2.8963,.726;.6877,-1.4619,-1.2879;.626,-.6402,2.9262;2.8678,.3408,2.7601; 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 functions 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 967 ENuc 2085.6654966905 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.587e-06 Time for diagonalization 0.412 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.633 sec 17 17 8 8 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 1 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1965,-.445,-2.014;4.5926,.7131,.5518;-1.2826,-2.2638,-.1408;-1.519,-1.5879,1.984;-2.5956,.4921,-.3039;-2.7182,1.491,.7608;-1.4043,2.2626,.8859;-2.2617,1.0795,-1.5911;-.9913,2.9108,-.4294;-.9586,1.8621,-1.5317;-3.7521,-.3846,-.3828;-3.9159,2.4373,.6254;-3.4846,-1.7303,-1.0503;-2.642,-2.708,-.2586;-.879,-1.6669,.9628;.499,-1.1234,.8336;1.1535,-1.0776,-.3915;1.1232,-.6119,1.9664;2.4145,-.5138,-.4823;2.3852,-.0559,1.8776;3.0327,.0011,.6523;-2.8589,.9308,1.6913;-.6199,1.5692,1.2033;-1.4973,3.012,1.6761;-3.0669,1.7342,-1.9666;-2.1602,.2804,-2.3286;-.0124,3.3846,-.3245;-1.6911,3.7086,-.6963;-.7743,2.3244,-2.5046;-.1318,1.169,-1.3495;-4.1112,-.5711,.6339;-4.5898,.0936,-.9155;-3.9594,3.1054,1.4878;-3.871,3.0635,-.2665;-4.8618,1.894,.5965;-4.4502,-2.2214,-1.2028;-3.0612,-1.6022,-2.0495;-2.5852,-3.6616,-.7839;-3.072,-2.8963,.726;.6877,-1.4619,-1.2879;.626,-.6402,2.9262;2.8678,.3408,2.7601; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1965,-.445,-2.014;4.5926,.7131,.5518;-1.2826,-2.2638,-.1408;-1.519,-1.5879,1.984;-2.5956,.4921,-.3039;-2.7182,1.491,.7608;-1.4043,2.2626,.8859;-2.2617,1.0795,-1.5911;-.9913,2.9108,-.4294;-.9586,1.8621,-1.5317;-3.7521,-.3846,-.3828;-3.9159,2.4373,.6254;-3.4846,-1.7303,-1.0503;-2.642,-2.708,-.2586;-.879,-1.6669,.9628;.499,-1.1234,.8336;1.1535,-1.0776,-.3915;1.1232,-.6119,1.9664;2.4145,-.5138,-.4823;2.3852,-.0559,1.8776;3.0327,.0011,.6523;-2.8589,.9308,1.6913;-.6199,1.5692,1.2033;-1.4973,3.012,1.6761;-3.0669,1.7342,-1.9666;-2.1602,.2804,-2.3286;-.0124,3.3846,-.3245;-1.6911,3.7086,-.6963;-.7743,2.3244,-2.5046;-.1318,1.169,-1.3495;-4.1112,-.5711,.6339;-4.5898,.0936,-.9155;-3.9594,3.1054,1.4878;-3.871,3.0635,-.2665;-4.8618,1.894,.5965;-4.4502,-2.2214,-1.2028;-3.0612,-1.6022,-2.0495;-2.5852,-3.6616,-.7839;-3.072,-2.8963,.726;.6877,-1.4619,-1.2879;.626,-.6402,2.9262;2.8678,.3408,2.7601; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2420 GEPOL Volume 2387.7796 GEPOL Surface-area 1290.3871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1748.08609996 2085.66549669 -3833.75159665 -6544.14780402 2710.39620736 -0.01576869 -3491.10456251 1743.01846254 2.00290739 86.999670702997 86.999670702997 173.999341405995 -123.690302762262 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5790 -2765.5342 -524.6593 -523.0675 -391.8771 -283.4878 -282.0065 -281.9061 -280.9967 -280.5147 -280.4651 -280.3242 -280.2744 -280.0179 -279.9372 -279.7835 -279.4249 -279.1131 -279.1074 -279.0586 -278.8880 -260.8505 -260.8043 -199.6893 -199.6436 -199.4523 -199.4358 -199.4042 -199.3917 -33.6377 -31.1361 -28.5627 -28.3117 -26.8579 -26.5138 -25.0530 -24.4361 -23.9144 -23.7886 -23.5007 -22.2332 -21.6314 -20.6523 -20.2876 -19.8018 -19.4105 -18.8596 -18.0984 -17.8303 -17.1857 -16.7181 -16.4417 -16.2351 -15.9973 -15.7015 -15.3604 -15.1559 -14.9842 -14.8111 -14.7745 -14.4246 -14.2417 -13.9508 -13.9071 -13.6646 -13.4562 -13.2006 -12.9230 -12.8386 -12.6838 -12.4387 -12.3562 -12.1637 -12.0617 -11.9180 -11.8252 -11.5614 -11.5371 -11.1430 -11.0064 -10.7782 -10.6117 -10.5231 -10.4688 -9.6286 -9.2623 -8.0692 0.2765 1.1334 2.3910 3.1393 3.3724 3.6503 3.7226 3.8109 4.1030 4.3191 4.5119 4.6228 4.6451 4.7224 5.0294 5.1667 5.2111 5.4450 5.4618 5.6236 5.6639 5.7989 5.9465 6.0414 6.2053 6.2820 6.4752 6.6732 6.7043 7.0554 7.1282 7.2070 7.2657 7.4306 7.5123 7.7720 7.8069 7.9835 8.0370 8.2783 8.4004 8.4799 8.5699 8.7114 8.7551 8.9042 8.9702 9.1186 9.2530 9.3785 9.5054 9.6448 9.8373 9.8579 10.0266 10.1743 10.2751 10.5648 10.6215 10.6531 10.8756 10.9143 11.1262 11.3289 11.4978 11.5254 11.5939 11.7760 11.8623 12.0441 12.1232 12.3195 12.3333 12.4342 12.6191 12.6655 12.8684 13.0057 13.1026 13.1938 13.3653 13.4210 13.5851 13.6655 13.6891 13.8155 13.8844 13.9947 14.0469 14.1791 14.2723 14.3884 14.4544 14.5431 14.6238 14.7414 14.8853 14.9639 15.0214 15.1124 15.1177 15.2974 15.3215 15.4073 15.5017 15.5532 15.6741 15.7245 16.0551 16.1748 16.2646 16.3577 16.4972 16.8172 16.9138 17.1216 17.1806 17.3100 17.4728 17.6758 17.7760 17.8874 18.0111 18.1893 18.3404 18.5341 18.6914 18.8576 19.0670 19.3037 19.3646 19.4416 19.6436 19.8974 20.0984 20.3050 20.4485 20.8262 20.9412 21.0375 21.1642 21.3519 21.5934 21.7800 22.0348 22.2111 22.3474 22.3718 22.6824 22.7172 22.9294 23.0972 23.1458 23.4097 23.6354 23.6947 23.8832 23.9965 24.2036 24.2237 24.3659 24.6290 24.8563 25.0490 25.0721 25.2761 25.3609 25.5474 25.8583 26.0491 26.1529 26.3208 26.6290 26.7540 26.8837 26.9564 27.0674 27.2899 27.3882 27.7701 27.8840 28.0702 28.3676 28.4200 28.6394 28.8456 29.1581 29.3005 29.3743 29.7624 30.1669 30.2348 30.3505 30.5985 30.6992 30.8328 30.9784 31.0534 31.1656 31.3550 31.4642 31.7320 31.9788 32.1100 32.2329 32.3684 32.4872 32.6428 32.8088 32.8408 33.0510 33.2393 33.4027 33.4903 33.7532 33.8558 33.9918 34.1062 34.3792 34.7269 34.7873 34.9758 35.0764 35.2425 35.4610 35.5574 35.7253 35.8130 35.9994 36.1674 36.2887 36.4704 36.5466 36.8499 36.9603 37.0712 37.2275 37.2699 37.5225 37.7260 37.9432 38.0385 38.2986 38.4855 38.5651 38.6302 38.9974 39.1400 39.2673 39.3671 39.4522 39.6302 39.7481 39.9821 40.3944 40.4841 40.5802 40.7663 40.9112 41.2043 41.3636 41.4738 41.9224 42.1160 42.1917 42.4235 42.5758 42.7337 42.9872 43.1739 43.2206 43.4770 43.7223 43.7452 43.8004 44.1704 44.2699 44.3107 44.4343 44.6691 44.8282 44.9677 45.0977 45.2845 45.5298 45.7615 45.8120 45.8802 46.0525 46.3481 46.6093 46.8317 47.0167 47.1913 47.3444 47.3972 47.5608 47.7185 47.9948 48.1368 48.2838 48.4221 48.8092 48.9583 48.9942 49.4860 49.5627 49.7446 50.1553 50.2553 50.3885 50.4463 50.7292 50.8227 50.9654 51.0600 51.1435 51.3371 51.6548 51.8831 52.0608 52.0812 52.2196 52.3727 52.7172 53.0796 53.3850 53.4927 53.8374 53.9744 54.2606 54.3152 54.8163 55.2122 55.2953 55.4154 55.8436 55.9711 56.4118 56.6212 57.0959 57.1999 57.5107 57.7059 58.1420 58.2654 58.3645 58.7244 58.8343 58.9701 59.1161 59.2658 59.4249 59.6969 59.7594 59.9654 60.0415 60.0701 60.3661 60.7097 61.1227 61.4587 61.6655 61.7497 62.0212 62.2797 62.5141 62.7591 62.9562 63.2592 63.4334 63.5784 63.6507 63.9157 63.9613 64.1474 64.2257 64.3513 64.4582 64.8199 64.9955 65.2271 65.5981 65.8368 65.9613 66.3807 66.4004 67.0792 67.2084 67.4273 67.7645 67.8692 68.3375 68.6051 68.8587 68.9133 69.4223 69.5848 70.1205 70.3169 70.4418 71.0224 71.1884 71.5548 71.6000 71.8574 72.1346 72.1585 72.6131 72.9534 73.4718 73.9481 74.1002 74.3220 74.9433 75.1651 75.4284 75.4736 75.7732 75.8935 76.0503 76.3139 76.8032 76.9372 77.0723 77.3313 77.8149 78.0204 78.1827 78.2428 78.4604 78.8265 78.9013 79.0285 79.2273 79.3868 79.5866 79.7804 79.9640 80.0675 80.2894 80.3847 80.6318 80.8181 80.8638 81.1224 81.2297 81.2963 81.5799 81.7279 81.8405 82.2289 82.2793 82.5365 82.7088 82.7630 82.9707 83.0483 83.2127 83.3190 83.6075 83.6757 83.8177 84.0128 84.4948 84.5780 84.7290 85.0192 85.1521 85.3748 85.6244 85.6631 85.8860 85.9211 86.0177 86.1526 86.3983 86.7411 86.9462 87.1475 87.2360 87.2563 87.4856 87.6677 87.8690 88.1478 88.2282 88.4159 88.5973 88.7065 88.8524 88.8784 88.9930 89.2446 89.4825 89.6455 89.6945 89.8647 89.9372 89.9973 90.3305 90.4715 90.5508 90.7202 90.8289 90.8851 91.2382 91.3351 91.5849 91.6146 91.7400 92.0036 92.0393 92.1151 92.2919 92.4509 92.5461 92.7801 93.0392 93.3359 93.5052 93.8101 93.8217 93.8934 93.9317 94.2296 94.5217 94.7660 94.8335 95.1810 95.3314 95.5249 95.5486 95.6899 95.8826 96.0785 96.2425 96.5215 96.6239 96.7110 96.9861 97.2458 97.2841 97.5294 97.7091 97.7606 98.0211 98.1557 98.2070 98.3004 98.4048 99.0894 99.1888 99.3495 99.4646 99.6507 99.8109 99.9445 100.1610 100.3093 100.6137 100.9069 100.9903 101.3709 101.6621 101.7054 102.0148 102.0993 102.2368 102.4023 102.5530 102.6852 102.8696 103.1491 103.3218 103.4331 103.7014 103.7497 103.8785 103.9856 104.3054 104.5135 104.5441 104.8409 104.9352 105.0974 105.5369 105.5673 105.6545 106.0078 106.1831 106.3582 106.5164 106.5317 106.8426 107.1956 107.3848 107.4106 107.9607 108.0216 108.2760 108.3924 108.5112 108.7491 109.0693 109.3172 109.7603 109.8815 109.9796 110.1257 110.2552 110.4145 110.5082 110.8954 111.2576 111.2748 111.4323 111.6077 111.7870 111.9625 112.1918 112.3258 112.5282 112.6131 112.8969 113.3590 113.4415 113.6838 113.7825 113.9413 114.1791 114.3144 114.4811 114.7949 114.9030 114.9996 115.1921 115.3762 115.6800 115.7843 116.1153 116.1871 116.3025 116.5152 116.6653 117.0942 117.1357 117.3407 117.4656 117.6551 117.7435 117.9445 118.0050 118.4194 118.4980 118.6297 118.7588 119.0475 119.1838 119.2008 119.5623 119.7597 119.8077 120.0544 120.1397 120.4014 120.5365 120.7930 120.8618 121.1610 121.3189 121.3311 121.6614 121.8876 122.0836 122.3480 122.6123 122.9060 123.2714 123.3833 123.5364 123.8383 123.9521 124.2626 124.6188 124.7684 124.9297 125.1727 125.5678 125.8046 125.9163 126.2094 126.5211 126.6207 127.2147 127.2796 127.5930 127.8668 128.1578 128.4361 128.8355 129.2503 129.6509 129.8897 130.1072 130.2689 130.7413 130.8148 131.0507 131.3382 131.8215 132.2625 132.4392 132.6495 132.7040 132.8612 133.1151 133.1505 133.4691 133.7395 133.9088 134.0418 134.2640 134.5378 134.9696 135.5097 135.7059 135.8516 135.9417 136.1274 136.5053 136.6959 137.1306 137.2197 137.5474 137.9861 138.0692 138.1635 138.5062 138.9975 139.2280 139.6819 139.9424 140.1443 140.5921 140.9308 141.2499 141.6070 141.9050 142.3083 142.6323 142.7276 143.0737 143.3196 143.5759 144.1423 144.6222 144.6908 144.8983 145.6643 145.7655 146.4807 146.8857 147.1070 147.7070 147.7601 148.2990 148.3966 148.8259 148.9825 149.5489 149.8209 149.9523 150.1103 150.1695 150.6461 150.8166 151.1841 151.7427 151.8724 152.2615 152.4764 152.6575 152.8536 153.0304 153.0763 153.2333 153.5378 153.6819 153.8956 154.2813 154.3785 154.7244 155.0461 155.2245 155.3375 155.5229 155.7896 156.0799 156.1889 156.7068 156.9250 157.4983 157.6608 158.0885 158.4796 158.6022 159.1626 159.4065 160.0532 160.1923 160.6979 160.8604 161.1330 161.3050 162.1665 162.2401 162.3212 163.3357 164.2976 164.4727 165.2970 165.6317 168.9857 169.8951 170.3644 171.5109 172.8553 173.0680 174.7614 177.4120 179.1302 180.7555 182.6896 185.9196 187.8383 189.3834 193.5687 194.8532 196.2320 198.8876 206.0888 208.3616 221.1730 221.8220 222.0826 222.8449 223.7377 224.2252 226.3381 227.8337 228.5016 231.0444 294.4883 295.3789 297.2874 298.0123 310.9740 314.4575 612.9270 624.4751 627.8937 634.5614 635.9996 637.0826 638.4825 640.9197 641.9204 642.4772 643.5685 644.1496 644.9011 645.0443 649.7178 653.5007 708.1628 721.8569 902.8539 1200.7796 1211.7285 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 Cl Cl O O 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 -0.062823 -0.056581 -0.275728 -0.456761 -0.181135 0.105881 -0.152168 -0.151370 -0.123818 -0.130612 -0.108057 -0.328274 -0.127185 0.012536 0.489049 -0.004892 -0.198344 -0.163778 0.080955 -0.107318 0.040169 0.057566 0.053823 0.080414 0.083119 0.097139 0.073334 0.075440 0.079088 0.053300 0.095892 0.079836 0.094921 0.086585 0.093575 0.085492 0.072900 0.115113 0.097293 0.135834 0.144487 0.145104 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 Cl Cl O O 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 17.0628 17.0566 8.2757 8.4568 7.1811 5.8941 6.1522 6.1514 6.1238 6.1306 6.1081 6.3283 6.1272 5.9875 5.5110 6.0049 6.1983 6.1638 5.9190 6.1073 5.9598 0.9424 0.9462 0.9196 0.9169 0.9029 0.9267 0.9246 0.9209 0.9467 0.9041 0.9202 0.9051 0.9134 0.9064 0.9145 0.9271 0.8849 0.9027 0.8642 0.8555 0.8549 17.0000 17.0000 8.0000 8.0000 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 -0.0628 -0.0566 -0.2757 -0.4568 -0.1811 0.1059 -0.1522 -0.1514 -0.1238 -0.1306 -0.1081 -0.3283 -0.1272 0.0125 0.4890 -0.0049 -0.1983 -0.1638 0.0810 -0.1073 0.0402 0.0576 0.0538 0.0804 0.0831 0.0971 0.0733 0.0754 0.0791 0.0533 0.0959 0.0798 0.0949 0.0866 0.0936 0.0855 0.0729 0.1151 0.0973 0.1358 0.1445 0.1451 1.2546 1.2638 2.1336 2.0440 2.8406 3.8870 3.9306 3.9552 3.8662 3.9219 3.9029 3.9505 3.8942 3.8327 4.1634 3.4975 4.0420 4.0065 3.9141 3.9783 3.9651 1.0110 1.0294 1.0146 1.0055 0.9981 1.0132 1.0074 1.0170 1.0198 0.9982 1.0044 1.0082 0.9989 1.0023 1.0178 1.0173 0.9984 1.0221 1.0380 1.0230 1.0053 1.2546 1.2638 2.1336 2.0440 2.8406 3.8870 3.9306 3.9552 3.8662 3.9219 3.9029 3.9505 3.8942 3.8327 4.1634 3.4975 4.0420 4.0065 3.9141 3.9783 3.9651 1.0110 1.0294 1.0146 1.0055 0.9981 1.0132 1.0074 1.0170 1.0198 0.9982 1.0044 1.0082 0.9989 1.0023 1.0178 1.0173 0.9984 1.0221 1.0380 1.0230 1.0053 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1167 1.1119 0.8512 1.2278 1.9062 0.9497 0.9141 0.9213 0.9438 0.9220 1.0038 0.9261 1.0138 1.0153 0.9480 0.9947 0.9970 0.9216 1.0097 1.0132 1.0127 1.0161 0.9312 0.9967 0.9921 0.9990 0.9927 0.9964 0.9565 1.0003 1.0092 0.9906 0.9962 0.9343 1.3619 1.3297 1.4150 0.9826 1.4769 0.9871 1.3221 1.3833 0.9690 0 18 1 20 2 13 2 14 3 14 4 5 4 7 4 10 5 6 5 11 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 9 8 26 8 27 9 28 9 29 10 12 10 30 10 31 11 32 11 33 11 34 12 13 12 35 12 36 13 37 13 38 14 15 15 16 15 17 16 18 16 39 17 19 17 40 18 20 19 20 19 41 -0.025600886 -1748.111700849406 -51.16213 50.07206 -1.09007 12.58623 -12.65817 -0.07194 0.09381 -0.58378 -0.48997 1.19728 3.04325