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 Cl Cl O N N C 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 4 5 5 5 5 5 5 5 5 5 5 5 5 331.1113999999998 AuxInfo=1/0/N:13,14,22,9,20,10,11,12,17,18,23,8,19,6,16,7,21,15,1,2,5,4,3/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35nClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s8;s8;s9;s10s13;s3s4;s15;s11;s12;s1s17s18;s16;s2s5s16;s20;s5s22;s9;s10;s4;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:-4.7639,-3.2995,-.9947;.489,1.1486,-1.7707;-1.1834,2.6663,1.418;-.124,.6834,1.4046;2.3401,2.9414,-1.4952;.7165,-1.422,.5298;.9541,-.1891,1.1494;-.6466,-1.8612,.1577;1.8003,-2.2485,.249;2.2478,.1674,1.5143;-1.6228,-2.0782,1.1281;-.9671,-2.1039,-1.1757;3.0944,-1.8735,.5746;3.3152,-.6642,1.2155;-.2081,1.9967,1.1128;.9469,2.6474,.4242;-2.8912,-2.5173,.7824;-2.2305,-2.5448,-1.538;-3.1838,-2.7459,-.5524;1.6116,3.6836,1.066;1.3525,2.3492,-.8714;2.6634,4.3159,.4267;2.9967,3.9011,-.8499;1.6217,-3.2023,-.2311;2.427,1.0935,2.0427;-.9778,.2825,1.769;-1.3926,-1.9302,2.1765;-.2246,-1.9475,-1.9474;3.9217,-2.5308,.3437;4.3161,-.3694,1.5001;-3.6342,-2.6859,1.5497;-2.4642,-2.7263,-2.578;1.3224,3.9741,2.0675;3.2127,5.1126,.9062;3.817,4.3621,-1.3842; 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 1263 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 903 ENuc 2097.4673169550 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 5.376e-06 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.278 sec 17 17 8 7 7 6 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 1 331.1113999999998 AuxInfo=1/0/N:13,14,22,9,20,10,11,12,17,18,23,8,19,6,16,7,21,15,1,2,5,4,3/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35nClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s8;s8;s9;s10s13;s3s4;s15;s11;s12;s1s17s18;s16;s2s5s16;s20;s5s22;s9;s10;s4;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:-4.7639,-3.2995,-.9947;.489,1.1486,-1.7707;-1.1834,2.6663,1.418;-.124,.6834,1.4046;2.3401,2.9414,-1.4952;.7165,-1.422,.5298;.9541,-.1891,1.1494;-.6466,-1.8612,.1577;1.8003,-2.2485,.249;2.2478,.1674,1.5143;-1.6228,-2.0782,1.1281;-.9671,-2.1039,-1.1757;3.0944,-1.8735,.5746;3.3152,-.6642,1.2155;-.2081,1.9967,1.1128;.9469,2.6474,.4242;-2.8912,-2.5173,.7824;-2.2305,-2.5448,-1.538;-3.1838,-2.7459,-.5524;1.6116,3.6836,1.066;1.3525,2.3492,-.8714;2.6634,4.3159,.4267;2.9967,3.9011,-.8499;1.6217,-3.2023,-.2311;2.427,1.0935,2.0427;-.9778,.2825,1.769;-1.3926,-1.9302,2.1765;-.2246,-1.9475,-1.9474;3.9217,-2.5308,.3437;4.3161,-.3694,1.5001;-3.6342,-2.6859,1.5497;-2.4642,-2.7263,-2.578;1.3224,3.9741,2.0675;3.2127,5.1126,.9063;3.817,4.3621,-1.3842; 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" 331.1113999999998 AuxInfo=1/0/N:13,14,22,9,20,10,11,12,17,18,23,8,19,6,16,7,21,15,1,2,5,4,3/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35nClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s8;s8;s9;s10s13;s3s4;s15;s11;s12;s1s17s18;s16;s2s5s16;s20;s5s22;s9;s10;s4;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:-4.7639,-3.2995,-.9947;.489,1.1486,-1.7707;-1.1834,2.6663,1.418;-.124,.6834,1.4046;2.3401,2.9414,-1.4952;.7165,-1.422,.5298;.9541,-.1891,1.1494;-.6466,-1.8612,.1577;1.8003,-2.2485,.249;2.2478,.1674,1.5143;-1.6228,-2.0782,1.1281;-.9671,-2.1039,-1.1757;3.0944,-1.8735,.5746;3.3152,-.6642,1.2155;-.2081,1.9967,1.1128;.9469,2.6474,.4242;-2.8912,-2.5173,.7824;-2.2305,-2.5448,-1.538;-3.1838,-2.7459,-.5524;1.6116,3.6836,1.066;1.3525,2.3492,-.8714;2.6634,4.3159,.4267;2.9967,3.9011,-.8499;1.6217,-3.2023,-.2311;2.427,1.0935,2.0427;-.9778,.2825,1.769;-1.3926,-1.9302,2.1765;-.2246,-1.9475,-1.9474;3.9217,-2.5308,.3437;4.3161,-.3694,1.5001;-3.6342,-2.6859,1.5497;-2.4642,-2.7263,-2.578;1.3224,3.9741,2.0675;3.2127,5.1126,.9062;3.817,4.3621,-1.3842; 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! ( 0.2s) GEPOL surface points 1193 GEPOL Volume 2459.1350 GEPOL Surface-area 1183.2396 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -1798.37944926 2097.46731696 -3895.84676621 -6632.86618366 2737.01941745 -0.03572594 -3591.73575788 1793.35630863 2.00280097 88.000010209573 88.000010209573 176.000020419147 -128.105616751994 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5299 -2765.3486 -523.0854 -393.6922 -392.9868 -283.2556 -282.6796 -281.5398 -281.2179 -281.0311 -280.7687 -280.6245 -280.3094 -280.2848 -280.1197 -280.0741 -280.0675 -280.0400 -280.0244 -279.9120 -279.8669 -279.8301 -279.7721 -260.8429 -260.6502 -199.6746 -199.4829 -199.4503 -199.4361 -199.2559 -199.2478 -32.2619 -30.0675 -29.3130 -27.7659 -26.9158 -26.8580 -26.1845 -25.8729 -24.4298 -24.0377 -23.9465 -23.6695 -22.7802 -21.6130 -20.4664 -20.3408 -20.1919 -19.9155 -19.1784 -19.0204 -18.0126 -17.4735 -17.0063 -16.9308 -16.5189 -16.0812 -15.8271 -15.6108 -15.3699 -15.2764 -14.9161 -14.8193 -14.5042 -14.4860 -14.4082 -14.3023 -14.0914 -13.9025 -13.3935 -13.1003 -13.0718 -12.5741 -12.4022 -12.2271 -12.0120 -11.9032 -11.6259 -11.2504 -11.1002 -10.9172 -10.6236 -10.1822 -9.8480 -9.6963 -9.4691 -9.0200 -8.7319 0.5424 0.9014 1.0165 1.2438 1.4825 1.9686 2.6231 2.9956 3.2068 3.6896 3.9386 4.3020 4.4088 4.4815 4.7055 4.7567 4.8823 5.2116 5.3229 5.4316 5.5261 5.6501 5.7301 5.8197 6.0296 6.2573 6.3383 6.4175 6.6528 6.9408 7.1668 7.3053 7.5000 7.5349 7.6185 7.8175 7.8355 8.0957 8.1251 8.3751 8.4974 8.5671 8.5724 8.7523 8.8169 8.9262 9.0305 9.2057 9.2335 9.4012 9.4885 9.6137 9.8417 9.9955 10.1011 10.1184 10.2868 10.4253 10.5258 10.6294 10.7584 10.9162 10.9697 11.0768 11.1590 11.3591 11.4768 11.5266 11.6758 11.7662 11.8782 12.0315 12.1054 12.1590 12.3076 12.3874 12.4608 12.5914 12.6964 12.8519 13.0111 13.0986 13.3003 13.4342 13.4550 13.5839 13.7300 13.8002 14.0207 14.1465 14.1744 14.2502 14.3736 14.4107 14.5634 14.7159 14.8129 15.0671 15.1660 15.2019 15.3440 15.3894 15.5526 15.7439 15.8553 15.8865 16.0860 16.1384 16.3807 16.5001 16.7089 16.9213 16.9641 17.1125 17.2789 17.3909 17.5503 17.6454 17.8577 17.9610 18.1737 18.3310 18.3914 18.6280 18.7308 18.7627 19.1002 19.2641 19.3330 19.5802 19.7184 19.8855 19.9240 20.0811 20.3988 20.5687 20.6591 20.8379 20.9126 20.9304 21.1029 21.1703 21.5323 21.6224 21.6840 21.9204 21.9447 22.1183 22.3071 22.4069 22.4657 22.6245 22.7119 22.7543 23.1030 23.2355 23.4045 23.4439 23.5630 23.7553 23.8295 24.1339 24.2649 24.5911 24.7436 24.9043 25.1839 25.4120 25.5653 25.9699 26.1036 26.2194 26.3277 26.4605 26.5265 26.9644 27.0057 27.1542 27.3380 27.5721 27.6952 27.8478 28.1373 28.4844 28.5547 28.7266 28.8632 28.9504 29.0994 29.5054 29.6046 29.7263 30.1394 30.2271 30.5301 30.6650 30.7779 30.9328 31.2247 31.4051 31.7200 31.7717 32.0142 32.2852 32.3971 32.5204 32.6412 32.8123 32.9860 33.2003 33.2868 33.5610 33.8632 34.2521 34.3740 34.4532 34.6653 34.8627 35.2661 35.3281 35.5207 35.6816 35.7262 35.8891 36.1001 36.3762 36.4250 36.6763 36.9028 37.2889 37.4007 37.5022 37.6471 37.6958 37.8628 37.9813 38.2064 38.3024 38.4128 38.7567 38.9301 38.9808 39.1266 39.2059 39.5517 39.6665 39.7220 39.8818 39.9533 40.1456 40.2997 40.6095 40.7476 40.8499 41.0557 41.1905 41.3474 41.5530 41.6526 42.1649 42.1987 42.6231 42.6810 42.8710 43.0110 43.2339 43.5153 43.6082 43.7732 43.8759 44.3594 44.4221 44.7633 44.8517 45.0385 45.2341 45.3614 45.4446 45.7266 45.9362 46.1333 46.3867 46.6638 46.8756 47.0574 47.0914 47.2408 47.5464 47.7265 47.8039 48.1131 48.2710 48.7009 48.8540 49.0532 49.2236 49.3577 49.5124 49.6239 49.7102 50.0298 50.1039 50.3695 50.6092 50.9444 51.0594 51.1077 51.3215 51.4753 51.6916 51.8842 52.0192 52.2235 52.4391 52.6542 52.6990 52.8278 53.0917 53.3202 53.6224 53.9470 54.0940 54.2645 54.4766 54.9411 55.1555 55.2361 55.4895 55.6406 56.0440 56.3918 56.5088 56.7760 57.0304 57.1811 57.4470 57.5970 57.8425 58.0846 58.1878 58.2355 58.4109 58.6665 58.8688 59.1400 59.5097 59.7202 59.8351 59.9685 60.1893 60.6115 60.7433 61.0598 61.1826 61.5148 61.7194 61.8973 62.0692 62.2821 62.4486 62.8657 62.9049 63.4451 63.5602 63.6854 64.0755 64.3766 64.6340 64.9240 65.0752 65.2517 65.4320 65.4897 65.7127 65.7893 65.9544 66.2028 66.3363 66.5130 66.7140 66.8192 67.1151 67.2831 67.5748 67.8289 67.8998 68.3130 68.8477 68.9061 69.0318 69.4940 69.8033 70.1145 70.4877 70.8227 71.1786 71.5463 72.3373 72.7011 72.9212 73.2780 73.6061 73.8929 74.3176 75.0606 75.3108 75.6183 75.9663 76.1645 76.2054 76.4605 76.5785 76.7334 76.8828 77.3859 77.4657 77.5030 77.8035 77.9623 78.1514 78.5904 78.6676 78.9614 79.2876 79.3840 79.4763 79.6401 79.8275 79.9888 80.1851 80.2383 80.6210 80.7388 81.0788 81.3749 81.5714 81.8564 81.8930 82.0714 82.1912 82.3150 82.4457 82.6466 82.8031 82.8946 83.0326 83.1360 83.4688 83.7505 83.9163 84.0539 84.3805 84.4292 84.5074 84.6360 84.6944 84.9436 85.1192 85.2606 85.3924 85.4595 85.6808 85.9605 86.0444 86.1800 86.3055 86.3423 86.4661 86.5407 86.8551 87.0212 87.1479 87.3239 87.6170 87.8638 87.9518 88.1031 88.2981 88.5942 88.7264 88.9471 89.0921 89.1884 89.2308 89.4291 89.5536 89.7630 89.8090 90.2121 90.3787 90.4703 90.7064 90.8297 90.9889 91.2721 91.3269 91.4385 91.5669 91.8460 91.8847 91.9571 92.4041 92.4497 92.7232 92.7536 93.0624 93.1491 93.2155 93.3111 93.4892 93.7399 93.7978 93.9515 94.0296 94.1678 94.2928 94.5438 94.6308 94.9407 95.2322 95.3254 95.3893 95.6126 95.6747 96.0689 96.2128 96.3785 96.7156 96.7987 96.9383 97.0848 97.2847 97.4354 97.5956 97.7195 97.9227 98.0067 98.1455 98.5413 98.8367 98.9818 99.0189 99.1832 99.3395 99.4540 99.8018 100.0957 100.3344 100.3802 100.7009 100.8463 101.0406 101.1445 101.5065 101.6582 102.0387 102.1022 102.3147 102.8854 103.3433 103.6234 103.7363 104.1594 104.3074 104.6114 104.7178 104.9370 105.2712 105.3577 105.4848 105.7704 105.8908 106.0884 106.2601 106.5954 106.6640 106.7812 106.9214 106.9837 107.1896 107.3954 107.5691 107.6860 107.8817 108.0025 108.2335 108.4591 108.6259 108.7121 108.9815 109.1462 109.4577 109.5120 109.7575 109.9375 110.0464 110.7474 110.9683 111.1271 111.2075 111.6817 111.9360 112.2144 112.4818 112.6643 112.8623 113.2731 113.5298 113.8908 114.2853 114.5705 114.8624 114.9263 115.0320 115.3237 115.6240 115.7220 115.9283 116.0130 116.2973 116.4280 116.5529 116.8001 117.0293 117.1340 117.6922 117.8742 118.0148 118.1983 118.2842 118.4113 118.6047 118.7016 119.2340 119.4390 119.7009 119.8345 119.9968 120.0448 120.2646 120.4270 120.7189 120.8854 121.1914 121.2412 121.6673 121.8022 121.9668 122.3155 122.7943 122.9918 123.3668 123.5154 124.3899 124.4787 124.8928 124.9475 125.2808 125.7459 125.9607 126.0995 126.3329 126.9299 127.0143 127.6157 127.9570 128.3197 128.8331 128.9634 129.3713 129.5596 129.9423 130.1758 130.5919 130.7310 130.7900 131.1503 131.5644 131.8096 131.8886 132.1329 132.4801 132.8708 133.1626 133.4162 133.5141 134.3579 134.5320 134.6592 135.0065 135.3574 135.8097 136.0856 136.3575 137.0425 137.5267 137.7217 137.8914 138.1884 138.4555 138.7504 139.0174 139.4972 139.7657 140.8813 141.2700 141.3829 141.7550 142.7286 142.9467 143.0274 143.3244 143.6568 143.7753 144.2872 145.0489 145.4944 145.7296 146.2017 146.4148 146.6040 146.6651 147.3682 147.7509 147.9170 148.2629 148.3683 148.9532 149.1765 149.6431 149.8659 149.9981 150.6434 150.8366 151.6056 152.0380 152.9360 154.2931 154.7350 155.2509 155.5043 155.8446 156.2907 157.1559 157.2427 157.4667 157.7096 158.4243 159.2382 159.7122 160.2627 160.7775 161.2308 161.5606 162.8449 164.2368 164.8154 165.4887 167.8909 168.1543 169.4443 169.7968 171.0894 171.5768 174.9566 176.9803 177.5045 178.4743 181.0260 181.9588 182.9023 184.4356 188.6392 189.3585 195.1751 197.1716 221.5397 222.8621 223.3777 223.8705 224.2844 224.9812 227.1315 227.4430 229.4869 229.7614 294.7920 296.2743 297.3145 299.6103 312.4688 313.0052 616.1174 620.3880 622.2175 626.5394 629.1937 632.0270 632.4843 634.1150 634.7848 635.6078 636.1100 637.4004 637.7729 638.4620 643.4641 647.3824 653.8902 659.9788 712.3275 712.9612 888.7834 903.9390 1198.2767 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 Cl Cl O N N C 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 -0.098308 -0.068742 -0.501019 -0.111629 -0.304306 0.117065 0.038833 0.074574 -0.134105 -0.180545 -0.218358 -0.240150 -0.179004 -0.124980 0.353331 -0.111678 -0.154024 -0.168040 0.107858 -0.110787 0.211830 -0.150165 0.047368 0.147582 0.152304 0.181708 0.167375 0.151827 0.162667 0.164836 0.146919 0.146151 0.160326 0.166421 0.156864 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 Cl Cl O N N C 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 17.0983 17.0687 8.5010 7.1116 7.3043 5.8829 5.9612 5.9254 6.1341 6.1805 6.2184 6.2402 6.1790 6.1250 5.6467 6.1117 6.1540 6.1680 5.8921 6.1108 5.7882 6.1502 5.9526 0.8524 0.8477 0.8183 0.8326 0.8482 0.8373 0.8352 0.8531 0.8538 0.8397 0.8336 0.8431 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 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 -0.0983 -0.0687 -0.5010 -0.1116 -0.3043 0.1171 0.0388 0.0746 -0.1341 -0.1805 -0.2184 -0.2402 -0.1790 -0.1250 0.3533 -0.1117 -0.1540 -0.1680 0.1079 -0.1108 0.2118 -0.1502 0.0474 0.1476 0.1523 0.1817 0.1674 0.1518 0.1627 0.1648 0.1469 0.1462 0.1603 0.1664 0.1569 1.2072 1.2630 2.0035 3.1775 3.0545 3.4397 3.7315 3.4130 3.8771 3.9714 3.9414 3.9858 3.9232 3.8972 4.2192 3.6472 3.9929 4.0333 3.8285 3.9561 4.1808 3.9071 3.9798 1.0016 1.0027 1.0220 0.9949 1.0068 0.9892 0.9876 1.0064 1.0064 1.0031 0.9885 0.9950 1.2072 1.2630 2.0035 3.1775 3.0545 3.4397 3.7315 3.4130 3.8771 3.9714 3.9414 3.9858 3.9232 3.8972 4.2192 3.6472 3.9929 4.0333 3.8285 3.9561 4.1808 3.9071 3.9798 1.0016 1.0027 1.0220 0.9949 1.0068 0.9892 0.9876 1.0064 1.0064 1.0031 0.9885 0.9950 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0010 1.1590 1.9459 0.9825 1.2664 0.9320 1.5418 1.4308 1.2885 0.8169 1.3711 1.3719 1.3269 1.3331 1.4374 0.9832 1.4258 0.9871 1.4706 0.9791 1.4941 0.9855 1.4094 0.9850 0.9783 0.9351 1.3761 1.3298 1.3746 0.9806 1.3749 0.9799 1.4324 0.9799 1.4249 0.9733 0.9692 0 18 1 20 2 14 3 6 3 14 3 25 4 20 4 22 5 6 5 7 5 8 6 9 7 10 7 11 8 12 8 23 9 13 9 24 10 16 10 26 11 17 11 27 12 13 12 28 13 29 14 15 15 19 15 20 16 18 16 30 17 18 17 31 19 21 19 32 21 22 21 33 22 34 -0.020414298 -1798.399863553905 17.13733 -14.68321 2.45411 2.35533 -2.72134 -0.36601 9.71742 -8.38784 1.32958 2.81503 7.15524