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 Cl Cl O N N C 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 1 1 2 3 3 4 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 5 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:3.3335,.6241,1.2747;-5.3484,-.6633,-1.2599;.3201,.5453,2.0815;1.3828,-3.2882,1.3488;2.1658,-2.666,-.7916;.2966,.2613,.7049;-1.1399,.0741,.2015;1.0451,1.3742,-.0343;.9583,-1.096,.5284;-1.3875,-.2733,-1.1262;-2.2188,.1775,1.0676;2.407,1.6083,.1877;.3843,2.267,-.874;.8547,-2.0798,1.5006;1.6391,-1.4604,-.6219;-2.6733,-.4937,-1.5846;-3.5174,-.0458,.6247;3.082,2.6433,-.44;1.0438,3.315,-1.4989;-3.7348,-.3788,-.6984;2.3996,3.498,-1.2912;2.0133,-3.5189,.2083;-.5758,-.3716,-1.8358;-2.0783,.4241,2.1101;-.6758,2.1555,-1.0493;-.0184,1.4387,2.2203;.3333,-1.9021,2.4323;1.7793,-.76,-1.4381;-2.8396,-.7548,-2.6202;-4.3429,.0386,1.3177;4.1377,2.7874,-.2571;.4908,3.9831,-2.1442;2.931,4.3048,-1.777;2.4445,-4.5038,.0799; 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 1214 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 872 ENuc 2004.2228139119 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 6.473e-06 Time for diagonalization 0.275 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.479 sec 17 17 8 7 7 6 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 1 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:3.3335,.6241,1.2747;-5.3484,-.6633,-1.2599;.3201,.5453,2.0815;1.3828,-3.2882,1.3488;2.1658,-2.666,-.7916;.2966,.2613,.7049;-1.1399,.0741,.2015;1.0451,1.3742,-.0342;.9583,-1.096,.5284;-1.3875,-.2733,-1.1262;-2.2188,.1775,1.0676;2.407,1.6083,.1877;.3843,2.267,-.874;.8547,-2.0798,1.5006;1.6391,-1.4604,-.6219;-2.6733,-.4937,-1.5846;-3.5174,-.0458,.6247;3.082,2.6433,-.44;1.0438,3.315,-1.4989;-3.7348,-.3788,-.6984;2.3996,3.498,-1.2912;2.0133,-3.5189,.2083;-.5758,-.3716,-1.8358;-2.0783,.4241,2.1101;-.6758,2.1555,-1.0493;-.0184,1.4387,2.2203;.3333,-1.9021,2.4323;1.7794,-.76,-1.4381;-2.8396,-.7548,-2.6202;-4.3429,.0386,1.3177;4.1377,2.7874,-.2571;.4908,3.9831,-2.1442;2.931,4.3048,-1.777;2.4445,-4.5038,.0799; 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" 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34nClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:3.3335,.6241,1.2747;-5.3484,-.6633,-1.2599;.3201,.5453,2.0815;1.3828,-3.2882,1.3488;2.1658,-2.666,-.7916;.2966,.2613,.7049;-1.1399,.0741,.2015;1.0451,1.3742,-.0343;.9583,-1.096,.5284;-1.3875,-.2733,-1.1262;-2.2188,.1775,1.0676;2.407,1.6083,.1877;.3843,2.267,-.874;.8547,-2.0798,1.5006;1.6391,-1.4604,-.6219;-2.6733,-.4937,-1.5846;-3.5174,-.0458,.6247;3.082,2.6433,-.44;1.0438,3.315,-1.4989;-3.7348,-.3788,-.6984;2.3996,3.498,-1.2912;2.0133,-3.5189,.2083;-.5758,-.3716,-1.8358;-2.0783,.4241,2.1101;-.6758,2.1555,-1.0493;-.0184,1.4387,2.2203;.3333,-1.9021,2.4323;1.7793,-.76,-1.4381;-2.8396,-.7548,-2.6202;-4.3429,.0386,1.3177;4.1377,2.7874,-.2571;.4908,3.9831,-2.1442;2.931,4.3048,-1.777;2.4445,-4.5038,.0799; 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! ( 0.3s) GEPOL surface points 1184 GEPOL Volume 2383.0448 GEPOL Surface-area 1157.9242 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1760.23682043 2004.22281391 -3764.45963434 -6395.43885544 2630.97922110 -0.02935763 -3515.59172191 1755.35490148 2.00278116 84.999900491283 84.999900491283 169.999800982567 -124.324880067404 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3513 -2765.3168 -523.8129 -392.7665 -392.7529 -282.3014 -281.6537 -281.5241 -281.4993 -281.1413 -281.1003 -280.5261 -280.4625 -280.3130 -280.0719 -280.0477 -280.0424 -280.0333 -280.0111 -279.9935 -279.9582 -279.8600 -260.6523 -260.6244 -199.4852 -199.4588 -199.2580 -199.2499 -199.2302 -199.2182 -31.8795 -30.4396 -27.8471 -27.7360 -27.6410 -26.4744 -26.1389 -25.5732 -24.3274 -23.9237 -23.4951 -23.2483 -22.0551 -21.2091 -20.4956 -20.0324 -19.9156 -19.3281 -19.0110 -17.8630 -17.6260 -17.4115 -16.8425 -16.2044 -16.0756 -15.6863 -15.5432 -15.2313 -15.0015 -14.9384 -14.5886 -14.4662 -14.3786 -14.1673 -14.0730 -13.8513 -13.7525 -13.4078 -12.7696 -12.4894 -12.3337 -12.2252 -12.0053 -11.9223 -11.5212 -11.3532 -11.2580 -11.0553 -10.8965 -9.9581 -9.7346 -9.7147 -9.5365 -9.1717 -8.9497 0.6584 0.8794 1.1116 1.2373 1.6899 1.7123 3.0293 3.0691 3.4987 4.0399 4.1064 4.3795 4.4582 4.7091 4.8543 4.9553 5.1197 5.2684 5.3148 5.5337 5.6406 5.7090 5.9298 6.0991 6.4016 6.5825 6.5906 6.8761 7.0234 7.0822 7.2826 7.6442 7.7307 7.8070 7.9247 8.0707 8.1665 8.3108 8.3281 8.5174 8.6226 8.7306 8.8653 8.9549 9.0909 9.1668 9.2467 9.4471 9.5389 9.6566 9.7804 9.8383 10.0819 10.2240 10.4841 10.5122 10.6503 10.9122 10.9542 11.1074 11.2611 11.3657 11.4610 11.6026 11.6911 11.7477 11.8060 11.9986 12.0561 12.1925 12.2912 12.3566 12.5306 12.6667 12.7094 12.8688 12.9753 13.0297 13.1902 13.2499 13.4427 13.6066 13.6494 13.7878 13.8464 14.0370 14.0998 14.1716 14.3855 14.5007 14.5257 14.7339 14.7676 14.8394 15.0252 15.1564 15.3436 15.4105 15.5956 15.6783 15.7737 16.0593 16.1809 16.2725 16.3957 16.5518 16.6320 16.8258 17.0972 17.2938 17.5386 17.7025 17.7545 18.0653 18.1497 18.3455 18.4945 18.6490 18.7864 18.8704 19.0353 19.2625 19.3240 19.4536 19.8146 19.9911 20.1544 20.2316 20.3029 20.5970 20.6799 20.7379 20.9116 21.1852 21.2389 21.3393 21.4371 21.5645 21.7370 21.9494 22.0544 22.1656 22.2364 22.5046 22.7013 22.7316 23.0011 23.1335 23.3037 23.4093 23.5131 23.6841 23.9476 24.1078 24.3263 24.3663 24.4684 24.7085 25.0554 25.1470 25.2936 25.4034 25.7307 26.1527 26.2302 26.4050 26.6206 26.6284 26.6933 27.0081 27.3881 27.6550 27.7021 28.1258 28.2998 28.6835 28.8936 28.9879 29.0832 29.2204 29.4878 29.6125 29.6416 29.8535 30.0676 30.2327 30.2860 30.3546 30.9270 31.1264 31.2604 31.4917 31.8079 32.0338 32.1482 32.4575 32.6250 32.7804 32.8691 33.0606 33.2720 33.4814 33.6058 33.9189 34.1848 34.3591 34.4641 34.9594 35.0191 35.2638 35.4464 35.5325 35.6495 35.8352 36.0718 36.5294 36.6087 36.8619 37.1803 37.2679 37.4749 37.7166 37.8844 38.1323 38.2124 38.2642 38.5515 38.6354 38.9701 39.0425 39.1989 39.3305 39.5780 39.6868 39.8708 39.9814 40.1782 40.3782 40.7121 40.8492 40.9593 41.1683 41.3582 41.4310 41.7939 42.0497 42.1105 42.3797 42.4402 42.5320 42.7142 42.9530 43.1206 43.3780 43.4349 43.6138 43.6335 43.9160 44.1647 44.2813 44.4729 44.6676 44.7727 44.9531 45.0649 45.2909 45.6417 45.7484 46.1245 46.2523 46.4386 46.6726 46.8861 46.9605 47.1160 47.3585 47.4368 47.8455 48.0014 48.3352 48.3777 48.4068 48.8317 48.9143 49.2230 49.4623 49.7144 49.7817 49.9755 50.1834 50.4618 50.5399 50.7474 51.0326 51.3878 51.4174 51.5829 51.9132 52.0690 52.3147 52.4925 52.6635 52.9338 52.9766 53.4002 53.5482 53.7370 53.8760 54.4651 54.6833 54.9648 55.1647 55.3078 55.7855 55.8599 56.1980 56.3848 56.7274 56.8670 57.1431 57.2115 57.5838 57.8556 58.0117 58.2794 58.4086 58.6761 59.0184 59.1937 59.3128 59.4747 59.6913 59.7794 59.9162 59.9805 60.5485 60.5726 60.8515 61.2372 61.4029 61.5192 61.7675 61.9573 62.1348 62.4981 62.6474 62.7672 62.9259 63.3388 63.6597 64.0359 64.0822 64.1514 64.4828 64.7614 64.9309 65.0395 65.2939 65.4461 65.7574 65.8369 66.0801 66.5198 66.6033 67.0169 67.1836 67.3336 67.7485 67.8763 68.0288 68.5111 68.7234 69.3169 69.3852 69.4580 69.9494 70.3135 70.7303 71.0244 71.5833 71.6722 72.1165 72.6553 72.8790 73.1187 73.4915 73.7253 74.2761 74.9169 75.3789 75.5926 75.9929 76.0934 76.2549 76.4542 76.5585 76.9659 77.1225 77.4843 77.6978 77.8796 78.0944 78.1935 78.5611 78.7207 78.8610 79.2366 79.4825 79.7467 79.8272 79.9533 80.1037 80.2019 80.5077 80.6700 80.8801 81.0514 81.0902 81.2948 81.6863 81.7178 81.8019 81.9570 82.1469 82.2670 82.4166 82.5337 82.6602 82.6872 82.8059 82.9015 83.2624 83.4821 83.6758 83.7876 84.0099 84.2733 84.4378 84.6740 84.9371 85.1549 85.2812 85.5045 85.6343 85.7693 85.9200 86.0541 86.4012 86.4873 86.6967 86.8295 87.1656 87.3252 87.6166 87.7605 87.9222 88.1850 88.3047 88.3735 88.5015 88.6321 88.8602 88.9687 89.4584 89.6958 89.8305 89.9317 90.0778 90.3459 90.3642 90.5560 90.6597 90.7922 91.0836 91.3601 91.5604 91.7269 91.8141 91.9931 92.2185 92.4818 92.7015 92.8090 93.0761 93.1846 93.2584 93.2643 93.4287 93.7706 93.8673 94.0764 94.1404 94.3176 94.4225 94.5671 94.7777 94.9074 95.1210 95.4177 95.4381 95.7021 95.8934 96.0802 96.2605 96.5819 96.6698 96.7963 96.8408 97.2425 97.5301 97.7470 97.9179 98.0510 98.2687 98.3506 98.4864 98.5861 98.7619 99.0821 99.3576 99.5431 99.7853 99.8457 100.0194 100.2383 100.5985 100.7810 100.9391 101.2606 101.3521 101.4952 101.8506 102.2861 102.6784 102.8629 103.2494 103.5289 103.5600 103.7898 104.0803 104.3208 104.4536 104.8771 104.9310 105.1955 105.3463 105.4430 105.7501 105.8828 105.9284 106.1353 106.2685 106.5283 106.8473 106.8563 107.1340 107.2295 107.3255 107.6451 107.6965 107.8827 108.0681 108.2955 108.7381 108.7791 108.8346 109.1750 109.2610 109.4298 109.4937 110.0520 110.3126 110.6669 110.8994 111.2152 111.5476 111.7270 111.9052 112.1225 112.5628 112.7839 113.0857 113.3637 113.4266 113.9221 114.3058 114.5180 114.8896 115.1163 115.2534 115.4485 115.5227 115.7965 115.8797 116.2408 116.2686 116.6297 116.7932 116.9228 117.3867 117.4506 117.6774 117.7945 118.0132 118.0962 118.3327 118.6788 118.9543 119.1342 119.2587 119.4949 119.6428 119.8186 119.9833 120.4695 120.5319 120.7509 120.8324 121.3252 121.5942 121.9263 122.5444 122.6036 122.7481 122.9107 123.2611 123.3559 123.9908 124.0724 124.1331 124.5220 124.9834 125.5041 125.5992 125.8843 126.0612 126.7186 126.9573 127.2891 127.5625 128.1855 128.4051 128.5851 128.8377 129.3572 129.6375 129.8998 130.2696 130.4977 130.7503 131.1252 131.7952 132.0479 132.2109 132.4256 132.5445 133.1748 133.4415 133.6303 133.8060 133.8967 134.2146 134.2482 134.6258 135.6051 135.9155 136.1384 136.3862 136.5728 137.5901 138.3021 138.6204 138.6702 138.8775 138.9279 139.3847 139.5861 139.8683 140.3584 140.7989 140.9691 141.4282 141.7534 142.0486 142.4092 142.7303 142.8601 143.6107 143.7202 143.9440 144.2020 144.4994 145.4629 145.7372 146.0746 147.1750 147.4574 147.8986 148.3316 148.4192 148.6730 148.8666 149.4708 150.0521 150.3802 151.0406 151.4884 151.6736 151.8008 152.0317 152.7929 152.9551 153.2638 153.8968 154.7091 155.1457 155.5872 155.7808 156.6682 156.8706 157.5383 158.1227 158.8105 159.2111 159.6534 160.3180 161.1099 162.3982 162.8527 163.6696 164.7148 166.6916 166.8654 167.6633 168.6784 171.7156 172.8522 173.4885 178.7831 180.1086 181.4748 182.9677 185.3916 187.3586 188.5692 193.0315 196.4698 205.0330 208.5566 221.5520 222.9308 223.3944 223.5663 225.2274 225.4324 227.3597 228.6053 229.5310 230.7889 294.8058 296.2568 297.3909 300.9347 312.5262 313.5156 615.0090 618.0444 625.1976 629.2624 630.8869 632.4037 633.5447 635.5175 635.6887 636.4118 637.1830 638.8970 639.7574 642.3556 646.3139 655.5855 655.6704 712.8153 717.0575 883.2458 890.6874 1212.4128 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 Cl Cl O N N C 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 -0.080343 -0.098224 -0.376552 -0.358611 -0.353281 0.886204 -0.104160 -0.182378 -0.142012 -0.273512 -0.185094 -0.062214 -0.048393 -0.018730 0.042018 -0.157306 -0.164187 -0.156740 -0.187012 0.113412 -0.131258 0.178087 0.156733 0.137001 0.162001 0.226400 0.133941 0.144698 0.146552 0.144106 0.138658 0.162139 0.165531 0.142526 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 Cl Cl O N N C 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 17.0803 17.0982 8.3766 7.3586 7.3533 5.1138 6.1042 6.1824 6.1420 6.2735 6.1851 6.0622 6.0484 6.0187 5.9580 6.1573 6.1642 6.1567 6.1870 5.8866 6.1313 5.8219 0.8433 0.8630 0.8380 0.7736 0.8661 0.8553 0.8534 0.8559 0.8613 0.8379 0.8345 0.8575 17.0000 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0803 -0.0982 -0.3766 -0.3586 -0.3533 0.8862 -0.1042 -0.1824 -0.1420 -0.2735 -0.1851 -0.0622 -0.0484 -0.0187 0.0420 -0.1573 -0.1642 -0.1567 -0.1870 0.1134 -0.1313 0.1781 0.1567 0.1370 0.1620 0.2264 0.1339 0.1447 0.1466 0.1441 0.1387 0.1621 0.1655 0.1425 1.2398 1.2072 2.0537 3.0328 3.0517 3.1457 3.4908 3.5782 3.6089 4.0428 4.0194 3.9806 3.7548 4.1524 4.0491 4.0602 4.0189 4.0112 3.9612 3.8200 3.9018 4.0074 0.9983 1.0326 0.9935 1.0065 1.0310 1.0040 1.0064 1.0082 1.0109 0.9915 0.9860 0.9948 1.2398 1.2072 2.0537 3.0328 3.0517 3.1457 3.4908 3.5782 3.6089 4.0428 4.0194 3.9806 3.7548 4.1524 4.0491 4.0602 4.0189 4.0112 3.9612 3.8200 3.9018 4.0074 0.9983 1.0326 0.9935 1.0065 1.0310 1.0040 1.0064 1.0082 1.0109 0.9915 0.9860 0.9948 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1115 0.9969 1.0690 -0.1240 0.9747 1.5063 1.4515 1.5199 1.4518 0.6939 0.8556 0.7289 -0.1083 0.1342 1.2926 1.3461 1.2994 1.2829 1.4028 1.3479 1.5297 0.9867 1.4636 0.9681 1.4410 1.4285 0.9625 0.9897 1.0122 1.3567 0.9763 1.3937 0.9825 1.4126 0.9798 1.4159 0.9867 0.9796 0.9723 0 11 1 19 2 5 2 8 2 25 3 13 3 21 4 14 4 21 5 6 5 7 5 8 5 11 6 8 6 9 6 10 7 11 7 12 8 13 8 14 9 15 9 22 10 16 10 23 11 17 12 18 12 24 13 26 14 27 15 19 15 28 16 19 16 29 17 20 17 30 18 20 18 31 20 32 21 33 -0.019799276 -1760.256619702851 4.15324 -4.60022 -0.44698 6.40982 -3.84124 2.56858 -2.78665 2.20544 -0.58122 2.67118 6.78961