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 Cl Cl Cl O O N 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 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 5 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.2774,2.1942,1.6685;3.5405,-1.5062,2.2755;4.201,.8002,-2.5811;-4.1085,.9134,-1.1512;-.9149,.9057,-1.4068;-1.2896,-.6808,.1317;-2.7251,-.7372,-.1106;-3.3668,-1.2962,1.1797;-3.0173,-1.6248,-1.3147;-3.274,.6754,-.3166;-4.8704,-1.5093,1.1274;-.476,.0865,-.6075;-2.8531,1.7541,.6711;.994,-.0833,-.4142;1.8319,.3775,-1.4215;1.5491,-.6602,.7193;3.8011,-.3629,-.1769;2.9248,-.7885,.8223;3.1979,.2259,-1.2921;5.2862,-.5005,-.0957;-2.8807,-2.254,1.3896;-3.1152,-.6411,2.018;-2.6459,-2.6322,-1.1218;-4.0823,-1.699,-1.5244;-2.5276,-1.2504,-2.2133;-.9046,-1.4334,.6832;-5.2188,-1.8625,2.0979;-5.1544,-2.2599,.3907;-5.4209,-.5953,.9049;-2.5403,2.6463,.1318;-2.0622,1.4478,1.3499;1.4189,.8414,-2.3065;.9342,-.9926,1.5449;5.6724,-1.0516,-.9538;5.7667,.4791,-.0995;5.6067,-1.0211,.8013; 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 1162 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 877 ENuc 1947.2025203762 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 6.805e-06 Time for diagonalization 0.314 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.483 sec 17 17 17 8 8 7 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 1 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.2774,2.1942,1.6685;3.5405,-1.5062,2.2755;4.201,.8002,-2.5811;-4.1085,.9134,-1.1512;-.9149,.9057,-1.4068;-1.2896,-.6808,.1317;-2.7251,-.7372,-.1106;-3.3668,-1.2962,1.1797;-3.0173,-1.6248,-1.3147;-3.274,.6754,-.3166;-4.8704,-1.5093,1.1274;-.476,.0865,-.6075;-2.8531,1.7541,.6711;.994,-.0833,-.4142;1.8319,.3775,-1.4215;1.5491,-.6601,.7193;3.8011,-.3629,-.1769;2.9248,-.7885,.8223;3.1979,.2259,-1.2921;5.2862,-.5005,-.0957;-2.8807,-2.254,1.3896;-3.1152,-.6411,2.018;-2.6459,-2.6322,-1.1218;-4.0823,-1.699,-1.5244;-2.5276,-1.2504,-2.2133;-.9046,-1.4334,.6832;-5.2188,-1.8625,2.0979;-5.1544,-2.2599,.3907;-5.4209,-.5953,.9049;-2.5403,2.6463,.1318;-2.0622,1.4478,1.3499;1.4189,.8414,-2.3065;.9342,-.9926,1.5449;5.6724,-1.0516,-.9538;5.7667,.4791,-.0995;5.6067,-1.0211,.8013; 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" 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.2774,2.1942,1.6685;3.5405,-1.5062,2.2755;4.201,.8002,-2.5811;-4.1085,.9134,-1.1512;-.9149,.9057,-1.4068;-1.2896,-.6808,.1317;-2.7251,-.7372,-.1106;-3.3668,-1.2962,1.1797;-3.0173,-1.6248,-1.3147;-3.274,.6754,-.3166;-4.8704,-1.5093,1.1274;-.476,.0865,-.6075;-2.8531,1.7541,.6711;.994,-.0833,-.4142;1.8319,.3775,-1.4215;1.5491,-.6602,.7193;3.8011,-.3629,-.1769;2.9248,-.7885,.8223;3.1979,.2259,-1.2921;5.2862,-.5005,-.0957;-2.8807,-2.254,1.3896;-3.1152,-.6411,2.018;-2.6459,-2.6322,-1.1218;-4.0823,-1.699,-1.5244;-2.5276,-1.2504,-2.2133;-.9046,-1.4334,.6832;-5.2188,-1.8625,2.0979;-5.1544,-2.2599,.3907;-5.4209,-.5953,.9049;-2.5403,2.6463,.1318;-2.0622,1.4478,1.3499;1.4189,.8414,-2.3065;.9342,-.9926,1.5449;5.6724,-1.0516,-.9538;5.7667,.4791,-.0995;5.6067,-1.0211,.8013; 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 2008 GEPOL Volume 2455.3068 GEPOL Surface-area 1296.3014 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2129.08819399 1947.20252038 -4076.29071437 -6796.06311013 2719.77239576 -0.03321173 -4252.86548961 2123.77729562 2.00250069 87.000032133476 87.000032133476 174.000064266953 -136.101952015533 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4690 -2765.4372 -2765.0797 -523.4771 -522.9045 -393.4685 -283.0064 -282.6514 -281.8541 -281.7911 -281.4115 -281.3284 -280.9077 -280.6291 -280.4668 -280.3470 -279.8621 -279.6091 -279.2961 -279.2300 -260.7429 -260.7102 -260.3427 -199.5785 -199.5454 -199.3430 -199.3331 -199.3130 -199.2990 -199.1832 -198.9387 -198.9351 -32.3339 -32.0510 -29.0151 -28.3794 -27.2892 -26.6420 -26.1617 -25.2824 -24.6868 -23.3605 -23.2153 -22.6486 -22.4474 -21.1740 -20.2078 -19.9468 -19.6956 -18.8518 -17.9626 -17.4037 -16.8917 -16.4443 -16.1672 -16.0080 -15.5706 -15.3590 -15.2500 -14.9622 -14.8349 -14.7306 -14.6617 -14.3302 -14.0411 -13.6868 -13.6021 -13.3113 -13.1724 -13.0751 -12.9520 -12.9033 -12.7994 -12.6278 -12.5883 -12.1133 -11.7941 -11.6112 -11.5613 -11.2217 -11.1393 -10.8978 -10.4018 -10.1756 -9.6844 -9.3573 -9.2770 0.3729 1.0013 1.0986 2.5368 3.0429 3.1639 3.5008 3.7109 3.7868 3.9445 4.1824 4.5036 4.8670 4.9061 4.9749 5.1079 5.2788 5.5422 5.5852 5.6368 5.7258 5.8086 6.0155 6.1002 6.3406 6.4506 6.5351 6.6654 6.8820 7.0106 7.1283 7.2870 7.4854 7.6045 7.6904 7.7742 7.9274 8.2492 8.4143 8.4338 8.5540 8.6973 8.8367 8.9942 9.2057 9.3465 9.4869 9.5248 9.6054 9.7501 9.8683 10.0215 10.1799 10.2407 10.4225 10.5038 10.7452 10.8995 11.0916 11.2587 11.3291 11.5466 11.6512 11.7257 11.8675 12.0599 12.0811 12.2425 12.2746 12.3088 12.4792 12.6181 12.7998 12.8691 12.9813 13.1516 13.2497 13.3380 13.4511 13.4919 13.6307 13.8566 14.0805 14.1122 14.1456 14.2528 14.3207 14.5679 14.5938 14.6551 14.7502 14.8807 14.9368 15.1619 15.2507 15.3017 15.4179 15.4967 15.5862 15.6353 15.7395 15.8261 15.9251 16.0685 16.1144 16.4092 16.9251 17.0369 17.1006 17.1955 17.2604 17.3746 17.5844 17.9350 18.1218 18.1500 18.2924 18.5447 18.7546 18.9559 19.2339 19.2585 19.5614 19.8974 20.0223 20.1101 20.3505 20.4539 20.5790 20.7064 20.9520 21.1732 21.3253 21.3735 21.7321 21.8814 21.9305 21.9761 22.2350 22.5187 22.5887 22.9174 23.0211 23.3647 23.5110 23.6137 23.7454 23.9781 24.0805 24.1887 24.3189 24.5631 24.7596 25.1431 25.2050 25.3317 25.4492 25.9628 26.1103 26.2301 26.6927 26.7685 26.8863 27.0476 27.2270 27.3233 27.4836 27.9917 28.1904 28.3489 28.4771 28.5969 28.7348 29.0029 29.0825 29.1879 29.2954 29.5476 29.6884 29.9208 30.0537 30.1560 30.3841 30.4110 30.7855 30.9042 31.0227 31.3425 31.6576 31.8317 31.9678 32.0874 32.3494 32.3684 32.9298 32.9860 33.1622 33.4215 33.5393 33.6523 33.8957 34.2000 34.3486 34.5344 34.8443 35.0095 35.1168 35.4346 35.5187 35.7475 35.7944 36.0654 36.2855 36.4766 36.6460 36.8043 37.1482 37.2996 37.5386 37.9282 38.1310 38.2168 38.4124 38.6261 38.6743 39.0320 39.0879 39.2572 39.4594 39.6909 39.9153 39.9405 40.1392 40.4521 40.6174 40.7067 41.0144 41.2274 41.4765 41.8077 41.9438 42.1748 42.2383 42.5986 42.6544 42.8359 42.9231 43.0873 43.4441 43.4728 43.6602 43.7893 43.9061 44.0799 44.1325 44.4574 44.5862 45.1128 45.1309 45.4506 45.5379 45.7410 45.9026 46.0692 46.2048 46.2778 46.5596 46.6014 46.9155 47.0986 47.2914 47.5028 47.6865 47.8666 48.2156 48.4169 48.7060 49.2354 49.4905 49.9096 50.1733 50.3775 50.5484 50.6950 50.7993 50.9601 51.1142 51.4442 51.6891 51.9006 51.9743 52.1623 52.2832 52.5255 52.8615 53.0591 53.1632 53.2405 53.3483 53.6458 54.0148 54.2917 54.5245 54.8718 55.1930 55.2232 55.6339 55.9761 56.0752 56.5003 56.5800 56.7933 56.9969 57.2698 57.5048 57.6787 57.8126 58.2503 58.3572 58.5585 58.6592 58.9843 59.2017 59.2316 59.4299 59.5092 59.6054 59.8270 60.0852 60.1830 60.4122 60.6582 60.9828 61.1431 61.1894 61.4440 61.5133 61.8217 62.1773 62.4570 62.5797 62.8306 63.0720 63.3676 63.4944 63.6015 63.9180 64.0846 64.1564 64.2117 64.6621 64.9584 65.2013 65.2456 65.5704 65.7864 65.8331 65.9784 66.2057 66.2663 66.4423 66.6542 66.7899 67.1064 67.4734 67.7998 68.1396 68.1622 69.4253 70.0301 70.7179 70.8466 71.0533 71.2987 71.3708 71.7163 72.0011 72.0648 72.6325 72.8656 72.9567 73.2200 73.8557 74.1638 74.3495 74.7493 74.9724 75.2043 75.6702 75.7890 76.0337 76.1541 76.4350 76.6445 77.1206 77.3352 77.7203 78.1002 78.3696 78.4791 78.7870 78.8014 79.0693 79.4887 79.5768 79.6887 79.8906 80.0655 80.3244 80.3836 80.6088 80.7227 80.9580 81.1824 81.3109 81.4824 81.6204 81.8558 81.9574 82.3625 82.4540 82.5970 82.7223 82.9241 83.2382 83.2925 83.5442 83.7086 83.9256 84.0238 84.0910 84.2564 84.5463 84.7037 84.9153 85.0436 85.2091 85.2739 85.6294 85.7650 85.9545 86.3175 86.3658 86.6979 86.7417 86.9755 87.1445 87.3714 87.5639 87.8142 87.8777 88.2552 88.4729 88.7712 89.1285 89.1939 89.3128 89.3437 89.5222 89.8682 89.9370 90.0935 90.2697 90.3356 90.7427 90.7569 91.1193 91.3295 91.5406 91.7391 91.8843 92.1387 92.4465 92.4938 93.0385 93.1988 93.3378 93.5030 93.7230 93.9440 94.0696 94.3649 94.4649 94.6232 94.7510 95.0430 95.1545 95.1713 95.3768 95.6877 95.8866 95.9872 96.2024 96.5307 96.8328 96.9604 97.0786 97.2332 97.2944 97.5325 98.0372 98.2422 98.3226 98.7139 98.7573 98.8252 98.9693 99.0910 99.3870 99.6440 99.7017 99.9428 100.1653 100.4119 100.5535 100.8459 101.0345 101.2880 101.6472 101.7820 101.9248 101.9930 102.1618 102.5169 102.7003 102.9100 103.2395 103.3779 103.6550 103.9245 104.2578 104.3664 104.6321 104.7358 105.0194 105.1058 105.4404 105.7391 105.9436 106.0267 106.1021 106.6403 107.1475 107.1516 107.8733 108.0160 108.1265 108.5363 108.5940 108.8867 109.1731 109.3450 109.5783 109.8800 110.0419 110.0699 110.2558 110.4277 110.8431 110.9636 111.4340 111.5411 111.5948 112.1407 112.2263 112.4998 112.6454 112.8013 113.0043 113.2762 113.5573 113.6817 114.1835 114.3835 114.4806 114.7622 114.9560 115.1946 115.4374 115.6144 115.8162 116.0241 116.0647 116.1653 116.3208 116.7450 116.8665 116.9716 117.1799 117.3950 117.6124 117.9634 118.0540 118.2542 118.6045 118.9256 119.0467 119.3844 119.4598 119.5599 119.8877 119.9698 120.1020 120.2992 120.6813 121.0997 121.3332 121.3908 121.5183 121.7822 122.1402 122.5814 122.7161 123.0706 123.7311 123.9085 123.9616 124.4483 124.5992 125.0722 125.6465 125.8163 126.4821 126.5227 126.7358 127.1032 127.9936 128.3758 128.5345 129.0168 129.2553 129.7331 130.0877 130.2963 130.6001 131.4586 131.6073 131.8029 132.1972 132.5130 132.6687 132.8396 133.1341 133.5305 133.7628 133.8718 133.9889 134.1642 134.6571 134.8996 135.1143 135.4217 135.6758 136.1293 136.4610 136.9103 137.3516 137.4745 138.2822 138.7012 139.0267 139.4074 139.7651 140.0884 140.6273 140.9683 141.1854 141.9958 142.3659 142.6297 143.2280 143.7367 143.8998 144.3282 144.4308 145.4559 145.5621 145.8324 146.2308 146.3009 146.7113 146.9855 147.2671 147.4549 147.8263 148.1609 148.6071 148.9176 149.1768 149.3495 149.6675 150.1387 150.3335 150.5236 150.9207 151.0143 151.2941 151.5782 151.8730 152.3440 152.7215 153.1063 153.6133 154.1643 154.4431 154.6640 155.2262 155.3333 155.6795 156.4478 156.5620 156.8306 157.1672 157.7528 158.2414 158.6131 158.8190 159.4243 159.8142 160.0435 160.3141 160.8388 161.1463 161.8435 162.5664 164.9204 166.5318 167.4538 170.7046 172.3663 174.2651 177.6704 178.0886 178.7602 179.4295 181.0389 182.7174 183.0620 185.6400 189.1835 189.5266 192.1991 195.8657 196.4750 197.4655 200.6576 221.6376 221.8090 223.0466 223.4479 223.5728 223.6455 223.8124 224.1237 225.8858 226.4640 227.6860 227.7221 227.9377 229.0485 230.4046 294.8779 295.0131 296.4351 297.9314 298.1533 298.3690 311.1850 312.4468 313.1157 611.3688 624.3266 625.3516 628.8901 632.0997 633.6102 636.4930 637.0850 641.2951 643.8786 646.4449 647.4659 649.7376 652.6338 697.9903 713.0596 715.2697 904.3583 1201.6874 1202.7828 -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 Cl Cl Cl O O N 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 -0.153050 -0.076829 -0.075300 -0.377609 -0.505875 -0.194718 0.360499 -0.190687 -0.346533 0.168923 -0.274072 0.451134 -0.106603 -0.036245 -0.148984 -0.194198 -0.017636 0.088373 0.040609 -0.222838 0.096186 0.106394 0.112396 0.101195 0.115079 0.167485 0.101375 0.091091 0.080744 0.153625 0.135722 0.127765 0.115773 0.107567 0.112988 0.086253 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 Cl Cl Cl O O N 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 17.1531 17.0768 17.0753 8.3776 8.5059 7.1947 5.6395 6.1907 6.3465 5.8311 6.2741 5.5489 6.1066 6.0362 6.1490 6.1942 6.0176 5.9116 5.9594 6.2228 0.9038 0.8936 0.8876 0.8988 0.8849 0.8325 0.8986 0.9089 0.9193 0.8464 0.8643 0.8722 0.8842 0.8924 0.8870 0.9137 17.0000 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 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 -0.1531 -0.0768 -0.0753 -0.3776 -0.5059 -0.1947 0.3605 -0.1907 -0.3465 0.1689 -0.2741 0.4511 -0.1066 -0.0362 -0.1490 -0.1942 -0.0176 0.0884 0.0406 -0.2228 0.0962 0.1064 0.1124 0.1012 0.1151 0.1675 0.1014 0.0911 0.0807 0.1536 0.1357 0.1278 0.1158 0.1076 0.1130 0.0863 1.1235 1.2456 1.2509 2.1053 2.0009 3.2507 3.5337 3.9091 3.9861 4.0472 3.9411 4.0560 3.9652 3.7252 4.0833 4.1172 3.7236 3.8591 3.9237 3.9287 1.0085 1.0055 1.0019 1.0080 1.0104 1.0134 1.0031 1.0003 1.0155 1.0088 1.0199 1.0434 1.0371 0.9999 0.9973 1.0235 1.1235 1.2456 1.2509 2.1053 2.0009 3.2507 3.5337 3.9091 3.9861 4.0472 3.9411 4.0560 3.9652 3.7252 4.0833 4.1172 3.7236 3.8591 3.9237 3.9287 1.0085 1.0055 1.0019 1.0080 1.0104 1.0134 1.0031 1.0003 1.0155 1.0088 1.0199 1.0434 1.0371 0.9999 0.9973 1.0235 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0110 1.0680 1.0880 2.0518 1.7842 0.8437 1.3042 0.9557 0.9055 0.9472 0.8321 0.9330 0.9777 0.9995 0.9879 0.9899 0.9811 0.9618 0.9946 0.9930 0.9854 0.9201 0.9739 1.0022 1.4029 1.4115 1.4635 0.9479 1.4573 0.9558 1.2997 1.3188 0.9712 0.9783 0.9770 0.9885 0 12 1 17 2 18 3 9 4 11 5 6 5 11 5 25 6 7 6 8 6 9 7 10 7 20 7 21 8 22 8 23 8 24 9 12 10 26 10 27 10 28 11 13 12 29 12 30 13 14 13 15 14 18 14 31 15 17 15 32 16 17 16 18 16 19 19 33 19 34 19 35 -0.019862747 -2129.108056736919 -20.66454 22.37290 1.70836 -13.70908 11.46173 -2.24735 1.11461 0.59642 1.71103 3.30102 8.39052