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 Cl Cl O O N N 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 1 1 2 2 3 3 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 5 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.6667,.0992,2.8912;3.6483,2.738,-.6474;-2.1401,-.5321,-.5971;-1.9829,-.1286,1.6152;-.007,-2.5144,-.3623;1.3245,-2.4785,-.2512;.7269,-3.0009,-2.3496;-1.2687,-.5847,.4996;-3.3255,.1771,-.2295;-3.3589,-.0571,1.2696;-.8586,-2.0551,.7064;-.0422,.2871,.2562;-3.2792,1.6423,-.6279;-3.19,1.8601,-2.1294;.8691,.6249,1.2539;.2465,.7146,-1.0357;2.0007,1.3808,.9881;1.3698,1.4666,-1.333;-.3444,-2.8162,-1.6173;2.2384,1.7976,-.3095;1.714,-2.7788,-1.4612;-4.1633,-.3146,-.7291;-3.817,.7585,1.8286;-3.877,-.9872,1.5229;-1.7505,-2.6805,.7532;-.3145,-2.1779,1.6393;-4.1955,2.1063,-.2528;-2.4516,2.1462,-.1198;-4.0421,1.4137,-2.6446;-3.1837,2.9241,-2.366;-2.2851,1.43,-2.5578;-.4183,.4517,-1.8448;2.6858,1.6353,1.7845;1.558,1.7819,-2.3496;-1.3661,-2.908,-1.9475;2.7601,-2.8495,-1.714; 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 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 883 ENuc 2076.4151580463 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.319e-06 Time for diagonalization 0.456 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.332 sec Total time needed 0.803 sec 17 17 8 8 7 7 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 1 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.6667,.0992,2.8912;3.6483,2.738,-.6474;-2.1401,-.5321,-.5971;-1.9829,-.1286,1.6152;-.007,-2.5144,-.3623;1.3245,-2.4785,-.2512;.7269,-3.0009,-2.3496;-1.2687,-.5847,.4996;-3.3255,.1771,-.2295;-3.3589,-.0571,1.2696;-.8586,-2.0551,.7064;-.0422,.2871,.2562;-3.2792,1.6423,-.6279;-3.19,1.8601,-2.1294;.8691,.6249,1.2539;.2465,.7146,-1.0357;2.0007,1.3808,.9881;1.3698,1.4666,-1.333;-.3444,-2.8162,-1.6173;2.2384,1.7976,-.3095;1.714,-2.7788,-1.4612;-4.1633,-.3146,-.7291;-3.817,.7586,1.8286;-3.877,-.9872,1.5229;-1.7505,-2.6805,.7532;-.3145,-2.1779,1.6393;-4.1955,2.1063,-.2528;-2.4516,2.1462,-.1198;-4.0421,1.4137,-2.6446;-3.1837,2.9241,-2.366;-2.2851,1.43,-2.5578;-.4183,.4517,-1.8448;2.6858,1.6352,1.7845;1.558,1.7819,-2.3496;-1.3661,-2.908,-1.9475;2.7601,-2.8495,-1.714; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36nClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:.6667,.0992,2.8912;3.6483,2.738,-.6474;-2.1401,-.5321,-.5971;-1.9829,-.1286,1.6152;-.007,-2.5144,-.3623;1.3245,-2.4785,-.2512;.7269,-3.0009,-2.3496;-1.2687,-.5847,.4996;-3.3255,.1771,-.2295;-3.3589,-.0571,1.2696;-.8586,-2.0551,.7064;-.0422,.2871,.2562;-3.2792,1.6423,-.6279;-3.19,1.8601,-2.1294;.8691,.6249,1.2539;.2465,.7146,-1.0357;2.0007,1.3808,.9881;1.3698,1.4666,-1.333;-.3444,-2.8162,-1.6173;2.2384,1.7976,-.3095;1.714,-2.7788,-1.4612;-4.1633,-.3146,-.7291;-3.817,.7585,1.8286;-3.877,-.9872,1.5229;-1.7505,-2.6805,.7532;-.3145,-2.1779,1.6393;-4.1955,2.1063,-.2528;-2.4516,2.1462,-.1198;-4.0421,1.4137,-2.6446;-3.1837,2.9241,-2.366;-2.2851,1.43,-2.5578;-.4183,.4517,-1.8448;2.6858,1.6353,1.7845;1.558,1.7819,-2.3496;-1.3661,-2.908,-1.9475;2.7601,-2.8495,-1.714; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.6s) GEPOL surface points 1438 GEPOL Volume 2388.4894 GEPOL Surface-area 1140.1125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1777.71604990 2076.41515805 -3854.13120795 -6567.01416017 2712.88295222 -0.02826942 -3550.54166951 1772.82561961 2.00275855 85.000225703591 85.000225703591 170.000451407181 -124.642704061419 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4573 -2765.4164 -524.0118 -523.9359 -394.9415 -393.1893 -392.3491 -283.1804 -281.8349 -281.7265 -281.4161 -281.1112 -280.9144 -280.9114 -280.8587 -280.4735 -280.2998 -280.1525 -280.1186 -279.3832 -279.0779 -260.7581 -260.7212 -199.5926 -199.5590 -199.3635 -199.3543 -199.3268 -199.3126 -33.5969 -33.1133 -30.7672 -28.2935 -28.1156 -27.2426 -26.4531 -25.9467 -25.2455 -24.0958 -23.6358 -23.1395 -22.7092 -20.8825 -20.4912 -20.1852 -19.9973 -19.5103 -19.2109 -18.8427 -17.8895 -17.4888 -16.9447 -16.4251 -16.1981 -16.0751 -15.7245 -15.4506 -15.1258 -14.8616 -14.7270 -14.5409 -14.4002 -14.2689 -14.1651 -13.8557 -13.5620 -13.2118 -12.9044 -12.8233 -12.7133 -12.5104 -12.3101 -11.8998 -11.7913 -11.7039 -11.4615 -11.3867 -11.0902 -10.9536 -10.6628 -10.2633 -10.1470 -9.5880 -9.5150 -9.1311 1.0799 1.1848 2.1770 2.5724 3.3467 3.4056 3.7605 3.8737 4.0739 4.1348 4.4430 4.5474 4.7042 4.8526 4.9411 5.1505 5.1834 5.3684 5.4950 5.6475 5.7235 5.7873 5.8825 6.0488 6.1058 6.3641 6.5041 6.6618 6.8108 6.8668 7.1931 7.4563 7.5621 7.6073 7.7801 8.0722 8.1366 8.4042 8.4646 8.5883 8.6497 8.7367 8.8718 9.0647 9.1343 9.2705 9.3607 9.4601 9.6760 9.7654 10.2735 10.3811 10.5652 10.6212 10.6727 10.7689 10.8575 10.9556 11.0628 11.2113 11.2810 11.4831 11.5750 11.6631 11.8365 11.8945 12.0489 12.0918 12.3028 12.4027 12.4971 12.5689 12.6941 12.8436 12.9289 13.1358 13.3153 13.4218 13.6457 13.8169 13.8340 13.9003 14.0212 14.1095 14.2169 14.2969 14.4473 14.5208 14.5489 14.6090 14.8125 14.9108 14.9846 15.0419 15.1644 15.2739 15.3389 15.6388 15.7984 15.9185 16.0878 16.3039 16.4097 16.6290 16.7015 16.8847 17.0990 17.1995 17.3305 17.3386 17.6783 17.8377 17.9699 18.0209 18.2834 18.3908 18.5078 18.7087 18.9274 18.9493 19.3722 19.4735 19.6531 19.8303 20.0100 20.2104 20.3789 20.5144 20.8518 20.9180 21.1724 21.2912 21.3562 21.5174 21.8863 21.9962 22.1355 22.2490 22.3577 22.5838 22.9576 23.0447 23.1552 23.4504 23.6193 23.7328 23.8336 24.1327 24.2257 24.4636 24.6173 24.8305 24.8629 25.1867 25.5849 25.7037 26.0525 26.1916 26.4101 26.8246 26.8571 26.9740 27.0821 27.4021 27.5550 27.7797 28.1630 28.2958 28.3929 28.5357 28.8371 28.9439 29.1278 29.2103 29.3949 29.5062 29.7186 29.8454 30.0002 30.1256 30.3741 30.6079 30.8238 30.9833 31.1489 31.2364 31.5079 31.5883 31.7901 31.9166 32.0917 32.3650 32.6284 32.9511 33.0189 33.1194 33.2675 33.5867 33.7451 33.9124 34.2347 34.2968 34.4695 34.7657 34.9486 35.4972 35.6052 35.7593 36.0201 36.1601 36.2694 36.4576 36.6096 36.8359 37.0609 37.1694 37.3602 37.6236 37.8908 37.9928 38.0493 38.3548 38.5593 38.6955 39.1251 39.2003 39.5635 39.6898 39.8389 39.9743 40.1077 40.3505 40.5666 40.7144 41.0042 41.1347 41.2995 41.5355 41.6380 41.8279 42.0673 42.2151 42.3144 42.5283 42.7825 42.8693 43.0461 43.1375 43.3207 43.6091 43.7630 43.8825 44.1358 44.2343 44.4144 44.5659 44.7019 45.0565 45.2236 45.4227 45.5699 45.7317 45.9516 45.9843 46.1789 46.3638 46.5772 46.8000 47.1214 47.1971 47.3241 47.3492 47.7186 48.0952 48.1338 48.4817 48.5203 48.9236 49.0800 49.1722 49.2761 49.7714 49.9230 50.1564 50.2372 50.5643 50.9130 51.2580 51.3891 51.4049 51.6537 51.8490 52.2079 52.3253 52.3976 52.7568 53.0316 53.0815 53.2881 53.5606 53.6100 53.9461 54.4643 54.6972 54.9255 55.2278 55.5485 55.6646 55.8620 56.0884 56.3768 56.6050 56.9343 57.0648 57.7897 57.8290 58.1800 58.3315 58.4129 58.5626 58.8426 59.1740 59.3773 59.5449 59.7719 59.8358 60.1315 60.3295 60.3666 60.5697 60.6870 61.1489 61.4314 61.4554 61.7158 62.3439 62.6050 62.7870 62.9035 63.0019 63.3127 63.4912 63.7024 64.1204 64.2518 64.3904 64.6128 64.8196 64.9899 65.5164 65.6218 65.7496 66.0903 66.2173 66.4418 66.6125 66.8440 66.8866 67.3228 67.5328 67.8679 68.3654 68.5843 68.8158 68.8840 69.5046 69.8776 69.9252 70.3608 70.8781 71.1631 71.6286 71.7449 72.0569 72.4912 72.8432 73.5908 73.7050 73.8404 74.1477 74.5569 74.5920 74.7774 75.3133 75.5337 75.9256 76.0628 76.2510 76.6076 76.8753 77.2808 77.4001 77.4642 77.8546 78.1451 78.2437 78.4465 78.8596 78.9512 79.1199 79.3552 79.6876 79.8904 80.1000 80.3269 80.4907 80.6313 80.8372 80.9382 81.1936 81.2315 81.4199 81.6647 81.8308 82.0350 82.2024 82.4429 82.6343 82.8843 83.0944 83.3134 83.4634 83.5289 83.6322 83.8362 83.9025 84.1644 84.4225 84.6231 84.7967 84.9054 85.2542 85.3419 85.6105 85.7072 85.9112 86.0716 86.3320 86.8332 86.9649 87.0057 87.3155 87.4253 87.5027 87.5863 87.7854 88.0238 88.1364 88.3857 88.4986 88.7732 89.1076 89.1926 89.3013 89.4846 89.9019 89.9699 90.2119 90.2419 90.3605 90.5068 90.6157 90.7913 90.8255 91.1667 91.4307 91.5450 91.7483 91.8642 92.0609 92.4540 92.5784 92.8584 92.8716 93.0137 93.2303 93.3798 93.7079 93.8742 94.1359 94.4099 94.5369 94.5628 94.7330 95.3061 95.5542 95.7027 95.8333 95.9341 96.0905 96.2758 96.6759 96.7782 97.0437 97.3115 97.4866 97.5529 97.9145 98.0033 98.3778 98.4472 98.6473 98.8961 99.1410 99.4355 99.5483 99.8181 100.0326 100.2719 100.4284 100.7233 100.9294 100.9831 101.0381 101.3179 101.5067 101.7011 101.9027 102.1669 102.3140 102.6300 102.8100 103.0571 103.4298 103.6044 103.7662 103.9135 104.0856 104.2573 104.3579 104.5399 104.6919 105.2637 105.4951 105.7394 105.9442 106.3260 106.5517 106.8438 107.1113 107.3594 107.4230 107.5517 107.7386 107.8467 107.9344 108.2284 108.4313 108.7026 108.8810 108.9182 109.1636 109.4260 109.6285 109.9122 109.9847 110.1783 110.2706 110.4872 111.0086 111.1625 111.3827 111.6439 111.8524 112.1255 112.2329 112.5469 112.7008 112.8828 112.9358 113.3738 113.5940 113.6968 113.7449 114.2372 114.3118 114.7039 114.8487 114.9029 115.2221 115.5905 115.8893 116.0694 116.3437 116.6177 116.8128 116.8512 117.0288 117.3315 117.5300 117.5689 117.7875 118.0331 118.3404 118.4320 118.7752 118.9386 119.3869 119.5001 119.6539 119.8424 120.1651 120.2447 120.6383 120.9901 121.0486 121.3312 122.0577 122.1681 122.3293 122.4914 122.7622 123.1500 123.5092 123.6211 124.0051 124.7207 124.8721 125.5736 125.8002 126.1547 126.6107 126.9242 127.2182 127.5885 128.0057 128.4439 128.5673 128.9448 129.3787 129.5308 129.9896 130.4762 130.7261 131.3574 131.5047 131.6472 132.0099 132.2099 132.3374 132.4757 132.8841 133.0217 133.2607 133.4193 133.8152 133.9764 134.1786 134.3705 134.5420 135.1749 135.2402 135.6343 135.7733 135.8499 136.1930 136.2727 136.4908 136.5877 137.0569 137.4271 137.6362 137.9814 138.3617 138.3996 138.7322 139.4132 139.5968 139.7582 140.0269 140.6493 141.1658 141.4529 141.7243 141.8207 141.9835 142.8225 143.2988 143.3432 143.5763 143.6420 144.3629 144.4277 144.9694 145.5957 146.1050 146.5207 146.7451 147.2657 147.3092 147.5542 147.9685 148.2297 148.3441 148.4611 149.1094 149.2790 149.4922 149.5791 149.6945 150.6205 150.7607 151.5194 151.7733 151.8859 152.5219 152.6082 153.2837 153.5423 153.6348 153.9932 154.4420 154.8513 155.0496 155.3405 155.7690 156.3109 156.5956 156.7421 157.0973 157.1880 157.7538 157.9663 158.2311 158.4909 158.7117 158.8664 159.1208 159.6045 160.0368 160.4039 160.6956 161.9357 162.7023 164.6759 165.6720 166.3459 167.1825 167.9216 168.6909 169.3699 170.3979 170.9347 172.3534 174.0458 175.2850 175.9146 176.8363 178.6632 183.1724 187.2760 188.9767 190.1944 194.0888 195.4112 196.6284 199.1843 201.2468 202.5652 205.6721 208.4998 221.4585 222.8617 222.9894 223.3229 224.5418 224.8417 227.2738 228.1718 229.1588 230.4827 294.7153 295.5043 297.3099 299.3918 312.3398 313.3158 613.1852 622.5947 628.2283 632.3032 633.9123 634.3714 635.7029 638.6933 641.0734 642.9186 643.4448 646.6999 649.8163 652.1758 712.8803 716.2632 878.7175 883.8244 901.5202 1213.9698 1218.0798 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 O O N N 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 -0.075090 -0.085588 -0.410026 -0.380829 0.109586 -0.335726 -0.409342 0.577007 0.167377 0.017685 -0.114922 -0.081596 -0.160663 -0.273338 -0.034869 -0.144446 -0.145588 -0.209808 0.059535 0.126596 0.058377 0.100956 0.096216 0.093504 0.134195 0.124662 0.080224 0.078071 0.086679 0.095955 0.078502 0.178625 0.121596 0.146287 0.169622 0.160576 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 O O N N 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 17.0751 17.0856 8.4100 8.3808 6.8904 7.3357 7.4093 5.4230 5.8326 5.9823 6.1149 6.0816 6.1607 6.2733 6.0349 6.1444 6.1456 6.2098 5.9405 5.8734 5.9416 0.8990 0.9038 0.9065 0.8658 0.8753 0.9198 0.9219 0.9133 0.9040 0.9215 0.8214 0.8784 0.8537 0.8304 0.8394 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 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 -0.0751 -0.0856 -0.4100 -0.3808 0.1096 -0.3357 -0.4093 0.5770 0.1674 0.0177 -0.1149 -0.0816 -0.1607 -0.2733 -0.0349 -0.1444 -0.1456 -0.2098 0.0595 0.1266 0.0584 0.1010 0.0962 0.0935 0.1342 0.1247 0.0802 0.0781 0.0867 0.0960 0.0785 0.1786 0.1216 0.1463 0.1696 0.1606 1.2463 1.2181 1.9744 1.9970 3.3655 2.8852 3.0276 3.8639 3.8914 4.0096 3.8989 3.4428 3.9016 3.9388 4.0176 3.8249 4.0970 4.1113 4.0700 3.8454 4.0471 0.9967 0.9922 0.9957 1.0076 1.0311 1.0126 1.0019 1.0006 1.0043 1.0070 0.9957 1.0244 1.0074 1.0067 0.9968 1.2463 1.2181 1.9744 1.9970 3.3655 2.8852 3.0276 3.8639 3.8914 4.0096 3.8989 3.4428 3.9016 3.9388 4.0176 3.8249 4.0970 4.1113 4.0700 3.8454 4.0471 0.9967 0.9922 0.9957 1.0076 1.0311 1.0126 1.0019 1.0006 1.0043 1.0070 0.9957 1.0244 1.0074 1.0067 0.9968 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0823 1.0060 0.9058 0.9528 1.0046 0.9606 1.0591 0.8630 1.3573 1.6446 1.5838 1.3754 0.9167 0.8399 0.9769 0.9391 0.9698 0.9661 1.0029 0.9810 1.0001 1.3162 1.2046 0.9417 0.9888 0.9955 0.9937 0.9985 0.9906 1.4538 1.4877 0.9778 1.3845 0.9671 1.3905 0.9815 0.9569 0.9647 0 14 1 19 2 7 2 8 3 7 3 9 4 5 4 10 4 18 5 20 6 18 6 20 7 10 7 11 8 9 8 12 8 21 9 22 9 23 10 24 10 25 11 14 11 15 12 13 12 26 12 27 13 28 13 29 13 30 14 16 15 17 15 31 16 19 16 32 17 19 17 33 18 34 20 35 -0.021977927 -1777.738027826439 -29.29643 26.47325 -2.82319 -1.32609 1.73087 0.40478 -11.45380 11.63821 0.18440 2.85801 7.26449