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 Cl Cl O 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 1 1 2 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 5 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-2.5217,-1.859,.4311;-5.5821,-1.7132,.8901;5.0388,.1027,-1.2313;5.8044,-.7158,.7338;-.6618,2.7667,-1.019;-1.2556,.6736,-.3413;1.0514,1.1539,-.8198;3.7362,.3984,-1.0344;-2.6233,.7983,-.1306;1.917,1.8329,-1.6794;1.5635,.1082,-.0567;-.3569,1.6227,-.7353;3.2373,1.4557,-1.7961;2.8941,-.268,-.148;-3.3435,-.3514,.2369;-3.3264,1.9976,-.2577;5.6041,-1.0117,-.6093;-4.7141,-.2915,.4516;-4.6917,2.037,-.0341;-5.4007,.9028,.3163;6.4285,-1.7752,1.4376;6.4865,-1.4227,2.9044;1.5515,2.6569,-2.2778;.9456,-.418,.6609;3.8951,1.9765,-2.4805;3.2492,-1.0647,.49;-.8934,-.2642,-.2621;-2.8117,2.9015,-.5341;4.9699,-1.9021,-.736;6.5524,-1.1871,-1.1297;-5.214,2.9782,-.1403;-6.4679,.9402,.4833;5.8702,-2.71,1.2962;7.4401,-1.9457,1.0458;5.4872,-1.311,3.328;7.0383,-.4963,3.0719;6.9954,-2.2168,3.4514; 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 1247 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 914 ENuc 1917.5644679247 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 7.231e-06 Time for diagonalization 0.352 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.541 sec 17 17 8 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 1 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-2.5217,-1.859,.4311;-5.5821,-1.7132,.8901;5.0388,.1027,-1.2313;5.8044,-.7158,.7338;-.6618,2.7667,-1.019;-1.2556,.6736,-.3413;1.0514,1.1539,-.8198;3.7362,.3984,-1.0344;-2.6233,.7983,-.1306;1.917,1.8329,-1.6794;1.5635,.1082,-.0567;-.3569,1.6227,-.7353;3.2373,1.4557,-1.7961;2.8941,-.268,-.148;-3.3435,-.3514,.2369;-3.3264,1.9976,-.2577;5.6041,-1.0117,-.6093;-4.7141,-.2915,.4516;-4.6917,2.037,-.0341;-5.4007,.9028,.3163;6.4285,-1.7752,1.4376;6.4865,-1.4227,2.9044;1.5515,2.6569,-2.2778;.9456,-.418,.6609;3.8951,1.9765,-2.4805;3.2492,-1.0647,.49;-.8934,-.2642,-.2621;-2.8117,2.9015,-.5341;4.9699,-1.9021,-.736;6.5524,-1.1871,-1.1297;-5.214,2.9782,-.1403;-6.4679,.9402,.4833;5.8702,-2.71,1.2962;7.4401,-1.9457,1.0458;5.4872,-1.311,3.328;7.0383,-.4963,3.0719;6.9954,-2.2168,3.4514; 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" 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-2.5217,-1.859,.4311;-5.5821,-1.7132,.8901;5.0388,.1027,-1.2313;5.8044,-.7158,.7338;-.6618,2.7667,-1.019;-1.2556,.6736,-.3413;1.0514,1.1539,-.8198;3.7362,.3984,-1.0344;-2.6233,.7983,-.1306;1.917,1.8329,-1.6794;1.5635,.1082,-.0567;-.3569,1.6227,-.7353;3.2373,1.4557,-1.7961;2.8941,-.268,-.148;-3.3435,-.3514,.2369;-3.3264,1.9976,-.2577;5.6041,-1.0117,-.6093;-4.7141,-.2915,.4516;-4.6917,2.037,-.0341;-5.4007,.9028,.3163;6.4285,-1.7752,1.4376;6.4865,-1.4227,2.9044;1.5515,2.6569,-2.2778;.9456,-.418,.6609;3.8951,1.9765,-2.4805;3.2492,-1.0647,.49;-.8934,-.2642,-.2621;-2.8117,2.9015,-.5341;4.9699,-1.9021,-.736;6.5524,-1.1871,-1.1297;-5.214,2.9782,-.1403;-6.4679,.9402,.4833;5.8702,-2.71,1.2962;7.4401,-1.9457,1.0458;5.4872,-1.311,3.328;7.0383,-.4963,3.0719;6.9954,-2.2168,3.4514; 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 2141 GEPOL Volume 2354.7789 GEPOL Surface-area 1293.7525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1819.68999977 1917.56446792 -3737.25446769 -6306.11249800 2568.85803031 -0.02685630 -3634.21104294 1814.52104317 2.00284866 88.000034065353 88.000034065353 176.000068130706 -128.534868779301 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.7273 -2765.4947 -524.5701 -523.7344 -522.8629 -393.7851 -283.0323 -282.3898 -281.8853 -281.8634 -281.7853 -281.7503 -280.8647 -280.1898 -280.1164 -280.0797 -280.0626 -280.0444 -279.9506 -279.8795 -279.7970 -279.2082 -260.9961 -260.7669 -199.8339 -199.6053 -199.5937 -199.5873 -199.3673 -199.3539 -33.2905 -32.1124 -31.4747 -29.5606 -28.2406 -26.9692 -26.7753 -26.2055 -24.5867 -23.9639 -23.8775 -23.4711 -23.2128 -22.0175 -21.0087 -20.1235 -19.9261 -19.7501 -19.4298 -18.5765 -18.2518 -17.8183 -17.1269 -16.9206 -16.7551 -16.3947 -16.0223 -15.7762 -15.3674 -15.1325 -15.0585 -14.8524 -14.6998 -14.6169 -14.4554 -14.2364 -14.0713 -13.7387 -13.2814 -13.2090 -13.1339 -12.9283 -12.8095 -12.6379 -12.3428 -12.2044 -12.0103 -11.9053 -11.7748 -11.6644 -11.2430 -11.1431 -10.1870 -9.9988 -9.6132 -9.2410 -8.9916 -8.5412 0.4929 1.2087 1.4549 1.7585 2.2802 3.3114 3.7315 3.7585 4.0919 4.1633 4.3955 4.4224 4.5323 4.6369 4.9163 5.0251 5.1761 5.3556 5.4945 5.6528 5.7503 5.8344 5.9572 5.9866 6.0861 6.1487 6.2566 6.6153 6.6954 6.9799 7.0389 7.2454 7.2982 7.4305 7.5317 7.7825 7.8392 7.9541 8.1208 8.2088 8.2709 8.4683 8.6263 8.7163 8.7456 8.8664 8.9733 9.1269 9.1610 9.3381 9.4044 9.6045 9.6423 9.9304 9.9938 10.1755 10.2826 10.4465 10.5824 10.7429 10.9666 10.9903 11.1597 11.3043 11.4157 11.4773 11.5275 11.6300 11.6668 11.8234 11.9051 11.9311 12.1922 12.2141 12.3537 12.5521 12.6325 12.6983 12.8599 13.0065 13.0797 13.2720 13.4541 13.5503 13.5870 13.6565 13.7460 13.8802 13.8988 14.0301 14.1852 14.2873 14.3986 14.5357 14.5871 14.7093 14.7328 14.8797 14.9547 15.1547 15.2918 15.3066 15.5762 15.7611 15.8928 15.9672 16.1773 16.3655 16.3774 16.4532 16.5863 16.9090 16.9642 17.2051 17.3275 17.7223 17.8369 17.9413 18.0368 18.1314 18.1870 18.2449 18.6575 18.9503 19.0233 19.0785 19.2955 19.3978 19.6037 19.7954 19.8762 20.0130 20.1757 20.3017 20.4628 20.5973 20.7919 20.8436 20.8676 20.9399 21.1280 21.3805 21.5310 21.8013 22.0039 22.1588 22.2355 22.3192 22.3949 22.7912 22.9529 23.1639 23.2154 23.3741 23.4838 23.6797 23.8879 24.0450 24.2423 24.4181 24.4534 24.7156 24.8782 24.9569 25.1336 25.2356 25.3861 25.5124 25.9179 26.0251 26.3088 26.3470 26.4564 26.6254 26.7824 26.8779 27.0460 27.2422 27.4554 27.5989 27.7648 27.8930 28.1153 28.4319 28.6158 28.7839 28.9715 29.1676 29.4400 29.6726 29.9741 29.9972 30.1423 30.2601 30.3122 30.6482 30.7189 30.8368 31.0175 31.0798 31.1966 31.2383 31.4097 31.7978 32.1346 32.2138 32.3487 32.5399 32.7719 33.1127 33.3711 33.4792 33.5970 33.7063 33.7847 34.1833 34.4294 34.5724 35.0397 35.1519 35.5516 35.6452 35.7151 35.9217 36.0610 36.1195 36.3186 36.3718 36.7964 36.8937 37.1472 37.3534 37.6185 37.8041 38.0804 38.1609 38.4360 38.5548 38.7067 38.8867 39.0211 39.2208 39.3439 39.4717 39.8761 40.0322 40.0561 40.2543 40.3266 40.5805 40.7958 41.0458 41.1912 41.2460 41.4147 41.6599 41.6925 41.8910 42.0647 42.1737 42.4177 42.6729 42.8088 42.8155 43.0246 43.2712 43.6004 43.7088 43.7391 43.9413 44.1033 44.2041 44.5023 44.7326 44.8357 45.3317 45.3822 45.6896 45.7917 45.9746 46.2472 46.7166 46.7623 46.9782 47.1911 47.3704 47.4616 47.6242 47.9864 48.1296 48.4637 48.6801 48.8734 49.1958 49.3009 49.6948 49.8330 49.9602 50.2133 50.3882 50.5689 50.7577 50.9816 51.1906 51.3600 51.6309 51.7383 52.1125 52.4369 52.5901 52.7774 52.8531 53.0867 53.3413 53.5340 53.8664 54.2421 54.5635 54.6878 55.0356 55.3259 55.4714 55.5136 55.8935 56.1683 56.8166 56.8975 57.2055 57.4089 57.6367 57.7455 57.9343 58.2077 58.3588 58.4440 58.5911 58.7470 58.8974 59.0643 59.2935 59.3332 59.5491 59.6031 59.7440 60.2392 60.4354 60.8411 61.2471 61.3078 61.5654 61.7715 61.8554 62.0666 62.3294 62.6081 62.8468 62.8733 63.2652 63.3215 63.4278 63.6793 63.9334 64.0948 64.2394 64.4405 64.6211 64.7600 64.9192 65.4527 65.5591 65.8789 66.0079 66.3551 66.7059 66.9876 67.3697 67.4310 67.5077 67.6425 68.2200 68.6496 68.9092 69.2866 69.5764 69.7769 70.3984 70.7780 71.0148 71.6187 71.8037 72.0391 72.3841 72.6332 72.8951 73.1695 73.4041 73.6285 74.0767 74.4048 74.8071 75.3231 75.7235 75.7745 76.0349 76.1696 76.4161 76.7288 76.8778 77.2381 77.3655 77.5151 77.6357 77.9448 78.1636 78.2336 78.6938 78.8926 79.0703 79.2310 79.3911 79.4523 79.6692 79.8140 80.0257 80.1954 80.3255 80.5290 80.6410 80.6987 80.9407 81.2492 81.2716 81.4499 81.5743 81.6742 81.9474 82.0847 82.1332 82.3380 82.4659 82.6392 82.8366 83.0061 83.2662 83.4001 83.5246 83.6570 83.7804 83.9595 84.2762 84.3639 84.6198 84.7803 84.9152 85.1691 85.2907 85.5154 85.6156 85.8078 85.9848 86.1180 86.2177 86.4242 86.5039 86.7322 86.9191 87.0923 87.1989 87.5898 87.7673 87.9066 88.0329 88.0981 88.2368 88.3849 88.5840 88.7126 88.8052 88.9131 89.0249 89.2863 89.3620 89.4987 89.6139 89.7907 89.8910 90.0874 90.1254 90.4776 90.5758 90.7429 90.8907 91.0296 91.4200 91.5717 91.7558 91.9513 92.1478 92.4237 92.5914 93.0805 93.1214 93.3191 93.5851 93.7054 93.7686 93.9008 94.2668 94.4121 94.5940 94.7890 94.8775 95.1547 95.2157 95.2961 95.4673 95.9218 96.2441 96.2957 96.5012 96.6675 96.7813 97.0755 97.2485 97.3606 97.7018 97.8027 97.8384 97.9428 98.1341 98.2924 98.3571 98.6355 98.8652 99.1387 99.1678 99.5707 99.7292 99.8905 100.3851 100.4950 100.5182 100.6013 100.9532 101.3368 101.6118 101.8334 102.0126 102.1181 102.3538 102.4376 102.9367 103.1096 103.2467 103.4809 103.7337 103.9192 104.2655 104.7704 104.9053 105.1310 105.3497 105.5667 105.6670 105.7843 106.0250 106.1368 106.4472 106.5793 107.0030 107.1590 107.2557 107.3355 107.5333 107.6201 107.8915 108.1790 108.4593 108.5383 108.7812 109.0422 109.0759 109.4169 109.4808 109.6190 109.8036 109.9042 110.3849 110.6200 110.7883 111.2560 111.3611 111.5179 112.0329 112.4021 112.5011 112.6574 113.0629 113.3217 113.3764 113.4992 113.7420 114.0215 114.2191 114.5845 114.8885 115.1080 115.3342 115.4884 115.6762 115.8048 115.9106 116.0442 116.3207 116.3929 116.4582 116.8858 117.1601 117.1925 117.5174 117.7650 117.9381 118.0831 118.3879 118.6079 118.7744 118.9860 119.1890 119.3776 119.6412 119.9669 120.0775 120.3207 120.5970 120.9406 121.0394 121.1294 121.2944 121.5699 121.7008 121.9518 122.3887 122.6351 123.1572 123.4100 123.7128 124.3309 124.3742 125.4701 125.7773 126.0250 126.2192 126.4914 127.0161 127.5254 127.6073 127.9755 128.6674 128.8240 128.9730 129.1586 129.5622 129.6738 129.8160 130.1502 130.6763 130.7521 130.8029 131.0379 131.2645 131.4682 131.6752 132.0255 132.1225 132.7125 132.8848 133.5368 133.6418 133.9701 134.1968 134.5180 134.7763 134.8497 135.4715 135.5384 135.9257 136.5678 136.7681 137.5739 137.8100 138.2180 138.4695 138.6277 138.8084 139.1231 139.5874 140.2293 140.3919 141.4131 141.5999 141.8435 142.3016 143.1012 143.5528 144.1495 144.5184 144.7361 144.8461 145.2179 145.4915 145.7318 146.3375 146.6189 146.9896 147.3039 147.7194 148.0289 148.2025 148.4322 148.6764 148.6953 148.8155 149.0156 149.1558 149.4070 150.4273 150.6597 150.9848 151.3871 152.3871 152.5705 152.7301 153.0162 153.2012 153.7801 154.6432 154.9057 155.3958 155.6350 156.0284 156.6800 156.9658 157.4628 157.7641 157.9491 158.2751 158.4602 159.1304 160.3807 160.9464 161.5221 162.7825 163.2618 164.7791 165.4169 166.1520 167.7311 168.8943 169.2887 169.6356 170.1912 170.4648 172.7126 173.5154 174.4232 175.6500 177.2684 177.5873 178.4579 180.3296 180.9093 184.7354 185.6595 186.1242 187.4328 187.8087 188.7916 189.3336 190.1031 191.9555 194.1606 194.6583 196.6840 200.2001 201.3915 202.5937 206.6093 207.5722 221.0401 221.8814 222.3929 222.7547 224.0885 224.4818 226.7774 227.9198 228.9532 231.0402 294.3384 295.2259 297.3415 298.9735 310.9636 314.3336 609.6202 620.1622 624.8092 629.5219 631.5058 633.1800 633.7305 635.1472 635.6396 636.2419 637.2844 641.8751 644.5216 646.2683 651.3603 657.8132 706.9259 721.1217 903.6411 1199.2377 1206.7317 1211.6172 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 Cl Cl O 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 -0.074741 -0.065703 -0.310969 -0.356875 -0.491387 -0.156937 -0.001294 0.308496 0.229075 -0.146930 -0.223663 0.462546 -0.231910 -0.178581 -0.078470 -0.223290 0.103524 0.096922 -0.136246 -0.177288 0.052721 -0.245873 0.142365 0.131078 0.141429 0.142813 0.166346 0.162287 0.120432 0.122378 0.158793 0.143444 0.077913 0.084082 0.084520 0.084539 0.084455 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 Cl Cl O 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 17.0747 17.0657 8.3110 8.3569 8.4914 7.1569 6.0013 5.6915 5.7709 6.1469 6.2237 5.5375 6.2319 6.1786 6.0785 6.2233 5.8965 5.9031 6.1362 6.1773 5.9473 6.2459 0.8576 0.8689 0.8586 0.8572 0.8337 0.8377 0.8796 0.8776 0.8412 0.8566 0.9221 0.9159 0.9155 0.9155 0.9155 17.0000 17.0000 8.0000 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 -0.0747 -0.0657 -0.3110 -0.3569 -0.4914 -0.1569 -0.0013 0.3085 0.2291 -0.1469 -0.2237 0.4625 -0.2319 -0.1786 -0.0785 -0.2233 0.1035 0.0969 -0.1362 -0.1773 0.0527 -0.2459 0.1424 0.1311 0.1414 0.1428 0.1663 0.1623 0.1204 0.1224 0.1588 0.1434 0.0779 0.0841 0.0845 0.0845 0.0845 1.2723 1.2529 2.1037 1.9155 2.0151 3.2614 3.5899 3.8116 3.7622 4.0297 4.0440 4.0099 4.0256 3.8855 3.9813 3.9550 3.9846 3.8921 3.9634 4.0015 3.8715 3.9506 1.0216 1.0256 1.0116 1.0121 1.0441 1.0357 0.9796 0.9915 0.9904 1.0054 0.9899 0.9921 1.0038 1.0053 1.0078 1.2723 1.2529 2.1037 1.9155 2.0151 3.2614 3.5899 3.8116 3.7622 4.0297 4.0440 4.0099 4.0256 3.8855 3.9813 3.9550 3.9846 3.8921 3.9634 4.0015 3.8715 3.9506 1.0216 1.0256 1.0116 1.0121 1.0441 1.0357 0.9796 0.9915 0.9904 1.0054 0.9899 0.9921 1.0038 1.0053 1.0078 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1468 1.0970 1.0617 0.9797 0.9750 0.9261 1.8668 1.0700 1.1856 0.9520 1.3513 1.3726 0.9481 1.3460 1.3153 1.2634 1.3640 1.5335 0.9694 1.4708 0.9673 0.9886 0.9701 1.3641 1.4524 0.9454 0.9940 0.9753 1.3847 1.4364 0.9800 0.9774 0.9716 0.9776 0.9806 0.9904 0.9901 0.9864 0 14 1 17 2 7 2 16 3 16 3 20 4 11 5 8 5 11 5 26 6 9 6 10 6 11 7 12 7 13 8 14 8 15 9 12 9 22 10 13 10 23 12 24 13 25 14 17 15 18 15 27 16 28 16 29 17 19 18 19 18 30 19 31 20 21 20 32 20 33 21 34 21 35 21 36 -0.015221138 -1819.705220906355 47.29018 -46.06401 1.22618 2.84501 -4.67268 -1.82767 4.06054 -3.70398 0.35656 2.22958 5.66714