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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2035,2.9857,.0848;-4.6862,.8925,.6481;1.5966,-1.1688,2.0807;-3.2426,-1.6965,.7722;3.1694,-.4938,.5022;1.1388,.1055,.1683;1.8635,.6192,-.8715;5.5187,-.9463,.1018;5.5411,.3724,-.6653;4.387,-.9724,1.1181;4.2631,.5275,-1.4872;3.071,.2505,-.6415;1.9131,-.5996,1.0639;-.2403,.3124,.2712;-1.0797,-.7783,.4486;-.7923,1.5907,.2169;-2.4494,-.6169,.5673;-2.1632,1.7631,.3129;-2.9863,.6651,.4871;-3.8652,-2.2273,-.3856;-2.9142,-2.8381,-1.3082;-2.1285,-3.3324,-2.0676;5.4074,-1.7764,-.6019;6.4612,-1.1055,.627;6.4082,.4132,-1.325;5.6416,1.2067,.0351;4.2148,-1.9777,1.5027;4.6303,-.3373,1.9741;4.2809,-.1791,-2.3225;4.1738,1.5226,-1.9222;-.6658,-1.7752,.5032;-2.5859,2.7567,.2731;-4.5702,-2.9779,-.0261;-4.4455,-1.463,-.9133;-1.435,-3.7682,-2.7454; 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 1225 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 886 ENuc 2041.8880420793 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.058e-06 Time for diagonalization 0.313 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.169 sec Total time needed 0.485 sec 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2035,2.9857,.0848;-4.6862,.8925,.6481;1.5966,-1.1688,2.0807;-3.2426,-1.6965,.7722;3.1694,-.4938,.5022;1.1388,.1055,.1683;1.8635,.6192,-.8715;5.5187,-.9463,.1018;5.5411,.3724,-.6653;4.387,-.9724,1.1181;4.2631,.5275,-1.4872;3.071,.2505,-.6415;1.9131,-.5996,1.0639;-.2403,.3124,.2712;-1.0797,-.7783,.4486;-.7923,1.5907,.2169;-2.4494,-.6169,.5673;-2.1632,1.7631,.3129;-2.9863,.6651,.4871;-3.8652,-2.2273,-.3856;-2.9142,-2.8381,-1.3082;-2.1285,-3.3324,-2.0676;5.4074,-1.7764,-.6019;6.4612,-1.1055,.627;6.4082,.4132,-1.325;5.6416,1.2067,.0351;4.2148,-1.9777,1.5027;4.6303,-.3373,1.9741;4.2809,-.1791,-2.3225;4.1738,1.5226,-1.9222;-.6658,-1.7752,.5032;-2.5859,2.7567,.2731;-4.5702,-2.9779,-.0261;-4.4455,-1.463,-.9133;-1.435,-3.7682,-2.7454; 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 4 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2035,2.9857,.0848;-4.6862,.8925,.6481;1.5966,-1.1688,2.0807;-3.2426,-1.6965,.7722;3.1694,-.4938,.5022;1.1388,.1055,.1683;1.8635,.6192,-.8715;5.5187,-.9463,.1018;5.5411,.3724,-.6653;4.387,-.9724,1.1181;4.2631,.5275,-1.4872;3.071,.2505,-.6415;1.9131,-.5996,1.0639;-.2403,.3124,.2712;-1.0797,-.7783,.4486;-.7923,1.5907,.2169;-2.4494,-.6169,.5673;-2.1632,1.7631,.3129;-2.9863,.6651,.4871;-3.8652,-2.2273,-.3856;-2.9142,-2.8381,-1.3082;-2.1285,-3.3324,-2.0676;5.4074,-1.7764,-.6019;6.4612,-1.1055,.627;6.4082,.4132,-1.325;5.6416,1.2067,.0351;4.2148,-1.9777,1.5027;4.6303,-.3373,1.9741;4.2809,-.1791,-2.3225;4.1738,1.5226,-1.9222;-.6658,-1.7752,.5032;-2.5859,2.7567,.2731;-4.5702,-2.9779,-.0261;-4.4455,-1.463,-.9133;-1.435,-3.7682,-2.7454; -1814.55210659 2041.88804208 -3856.44014867 -6546.65705872 2690.21691005 -3624.12251547 1809.57040888 2.00275297 86.999940248752 86.999940248752 173.999880497504 -127.990556372182 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4307 -2765.2505 -524.3083 -522.3289 -394.4848 -394.0616 -393.1625 -283.1418 -282.0023 -281.8048 -281.7435 -281.7426 -281.7012 -281.4603 -281.1995 -280.4254 -280.4163 -280.3087 -280.2867 -280.2128 -280.0021 -279.8180 -260.6987 -260.5212 -199.5381 -199.3637 -199.2977 -199.2873 -199.1192 -199.1068 -33.3200 -32.6834 -31.0693 -29.5447 -28.1310 -27.2360 -26.5872 -26.0349 -25.6093 -24.7079 -24.0864 -23.7164 -23.3746 -22.2692 -21.7509 -20.7907 -20.5920 -20.0304 -19.2970 -18.7625 -18.2308 -17.6228 -17.2623 -16.7881 -16.6636 -16.3265 -16.2691 -16.1509 -15.9327 -15.7695 -15.4293 -15.1884 -14.9352 -14.5001 -14.4080 -14.2914 -13.9368 -13.6715 -13.5209 -13.1132 -12.8183 -12.6729 -12.5012 -12.3646 -12.1785 -11.8436 -11.5187 -11.3755 -11.1068 -10.9837 -10.8366 -10.5421 -10.2363 -9.9546 -9.5424 -8.9956 -8.2898 1.0314 1.2886 2.3141 2.3441 2.6985 2.8894 3.0921 3.4128 3.6064 3.6558 3.8808 3.9461 4.0134 4.1588 4.5099 4.5730 4.7086 4.8607 5.1576 5.2138 5.3124 5.4420 5.6240 5.7534 5.8906 5.9194 6.2111 6.5864 6.6441 6.7872 6.8269 6.9754 7.1222 7.2452 7.3858 7.4433 7.5179 7.6905 7.8410 8.1147 8.2348 8.3468 8.4236 8.6170 8.7556 8.8784 8.9585 9.1702 9.3291 9.5630 9.7155 9.8673 9.9637 10.0525 10.2421 10.4271 10.5159 10.6857 10.8042 10.8747 10.9889 11.0991 11.2423 11.5159 11.6330 11.7381 11.8662 11.9339 11.9996 12.0447 12.2295 12.3115 12.3799 12.6488 12.7308 12.7359 12.9595 12.9779 13.0770 13.1776 13.2912 13.3147 13.4177 13.5660 13.5790 13.6642 13.6734 13.7738 13.9088 13.9684 14.1276 14.1783 14.3134 14.5668 14.6185 14.7578 14.8653 14.9495 15.0185 15.1860 15.6036 15.7504 15.8452 15.8694 16.1064 16.2013 16.3751 16.6209 16.6610 16.9561 17.0978 17.3926 17.4903 17.6372 17.6943 17.8186 17.9698 18.3386 18.3920 18.5718 18.8310 18.9341 19.0243 19.4171 19.4508 19.5849 19.8435 20.1716 20.3786 20.4149 20.6871 20.7323 20.9695 21.0036 21.4035 21.5620 21.6697 21.7382 21.9348 21.9960 22.2041 22.2538 22.5427 22.6215 22.7846 23.0687 23.1398 23.2135 23.3816 23.4939 23.5623 23.8488 23.9033 24.1868 24.5208 24.6241 24.8180 24.8997 25.1173 25.1914 25.4551 25.5097 25.7984 25.8169 25.9996 26.2132 26.3596 26.7433 26.7848 26.8835 27.1474 27.3835 27.4076 27.9028 28.0739 28.2088 28.4252 28.4655 28.6980 28.8161 29.1358 29.2007 29.3389 29.6738 29.7202 30.1424 30.3406 30.5387 30.5617 30.8223 31.0844 31.2438 31.4203 31.6006 31.9091 31.9421 32.2778 32.3361 32.4885 32.6388 32.7347 32.7599 32.9187 33.1741 33.2574 33.4575 33.5200 33.5494 33.7625 34.0214 34.4068 34.7104 34.9753 35.1904 35.3495 35.8203 35.8791 36.2350 36.3708 36.7312 36.8234 36.9626 37.3593 37.4764 37.5565 37.7368 37.9337 38.0992 38.2764 38.4078 38.4825 38.6794 38.9328 39.2234 39.2662 39.6406 39.7415 40.0527 40.2072 40.4062 40.5402 40.6554 40.9704 41.1488 41.4776 41.5191 41.7333 41.9160 42.1843 42.2977 42.3540 42.5231 42.7679 42.9467 43.1083 43.2258 43.4266 43.5891 43.7970 44.0950 44.2056 44.4040 44.6414 44.7671 45.0712 45.2454 45.5565 45.6166 45.9266 46.0689 46.2262 46.5345 46.7020 46.8864 47.0351 47.3954 47.4299 47.6625 48.1366 48.2085 48.3813 48.7290 48.8775 48.9944 49.3015 49.4285 49.7388 50.0975 50.2476 50.7482 50.8022 51.1444 51.3460 51.4709 51.6862 51.8211 51.9577 52.0820 52.2582 52.4000 52.6279 52.7937 52.8500 53.0247 53.1550 53.4788 53.6887 53.7275 54.0401 54.1273 54.8401 54.9763 55.2350 55.6954 55.9505 56.1584 56.5198 56.9794 57.3375 57.5053 57.5514 57.8832 58.2408 58.4110 58.7545 59.0921 59.4067 59.5083 59.5835 59.9776 60.0883 60.2037 60.2741 60.6031 60.7129 61.1726 61.4445 61.7436 61.7615 62.4234 62.6662 62.9694 63.0211 63.4415 63.5017 63.5578 63.7546 64.0015 64.1931 64.4816 64.6720 64.9521 65.1827 65.3142 65.4252 65.7835 65.8457 66.0225 66.1689 66.5494 66.6071 67.1488 67.3507 67.5624 67.7071 67.8424 68.2792 68.4845 68.8163 69.2433 69.4747 69.7220 69.9117 70.0387 70.5586 70.7941 71.1214 71.3158 71.6254 72.0782 72.4396 72.6472 72.7225 72.8772 73.4543 73.7517 74.1433 74.2346 74.4935 74.6161 74.9771 75.3846 75.6177 75.7853 75.9310 76.1871 76.2699 76.4563 76.9137 77.0981 77.1300 77.4429 77.8731 78.0892 78.4102 78.6165 78.7934 79.0172 79.1436 79.2890 79.4324 79.6472 80.0208 80.2779 80.5684 80.6468 80.7741 80.8952 81.0659 81.1151 81.3769 81.4179 81.8783 82.0217 82.1748 82.2516 82.5101 82.7520 82.8833 83.0811 83.1362 83.2553 83.4583 83.4820 83.7174 83.8816 83.9750 84.2410 84.4373 84.6180 84.7634 84.9651 85.3240 85.3664 85.4626 85.5594 85.6443 85.7816 85.9435 86.0837 86.2891 86.4777 86.5882 86.9226 87.0508 87.2319 87.3908 87.6113 87.6322 87.9012 87.9750 88.1408 88.3225 88.4553 88.7019 88.8523 89.0230 89.2902 89.4413 89.5811 89.6807 89.7530 89.9514 90.2476 90.2853 90.5422 90.5836 90.9445 91.1093 91.2270 91.5467 91.8001 91.9595 92.1596 92.4743 92.5219 92.7505 93.0594 93.1801 93.2987 93.5984 93.7865 93.9748 94.0701 94.1667 94.6316 94.8876 95.0276 95.2049 95.2981 95.5259 95.9288 96.0768 96.3041 96.4834 96.6626 96.9186 97.1158 97.4424 97.6202 97.7317 98.2257 98.2881 98.6007 98.7596 98.9553 99.1014 99.4118 99.5115 99.7006 99.8372 99.8926 100.1089 100.3098 100.6479 100.9279 101.1083 101.3393 101.5044 101.8431 102.0521 102.4567 102.5530 102.6119 102.9262 102.9742 103.1921 103.4336 103.6330 103.9677 104.1802 104.5377 104.6078 104.8893 105.3560 105.6247 105.8648 105.9823 106.0780 106.3501 106.6186 106.9405 107.2548 107.4536 107.5000 107.9611 108.0562 108.4713 108.6926 108.8957 109.2149 109.2855 109.6013 109.6829 110.0465 110.5579 111.0501 111.1631 111.1856 111.7710 111.9742 112.0936 112.1672 112.3783 112.6407 112.7138 112.7905 112.8465 113.2821 113.4603 113.6720 114.2617 114.2900 114.4794 114.5885 114.6897 115.1069 115.2842 115.7357 116.0473 116.1937 116.2978 116.6247 116.8386 117.0888 117.1295 117.6388 117.7645 117.9554 118.0837 118.2764 118.5077 118.5585 118.9016 119.2034 119.2396 119.5557 119.8105 120.0081 120.3924 120.6711 120.8248 120.9198 121.2652 121.5091 121.8035 122.0481 122.3304 122.4577 122.8941 123.1585 123.4038 123.7894 124.0619 124.7613 125.3443 125.4941 125.8971 126.1913 126.4066 126.6933 127.7290 127.8595 128.7370 128.9989 129.0221 129.4704 129.9924 130.4103 130.8008 130.8830 131.2864 131.6796 132.0401 132.4673 132.6440 133.2023 133.5317 133.7283 133.8744 134.1504 134.5315 134.7540 135.0608 135.1225 135.4474 135.4828 135.9037 136.2560 136.3733 136.7733 136.9500 137.5645 137.9699 138.0859 138.2151 138.4894 138.7721 139.3180 139.6783 140.2584 140.4209 140.9746 141.0300 141.2722 141.6855 142.0455 142.5523 142.9316 143.4801 143.6965 143.9647 144.4416 144.7252 144.9813 145.4848 145.6558 145.7109 146.2415 146.3487 146.7200 146.9865 147.1863 147.2976 147.6748 148.0352 148.1798 148.7799 149.0872 149.7191 149.9281 150.1552 150.6492 150.7866 151.1003 151.2506 151.4359 151.8195 152.2965 152.6242 152.7831 153.5017 153.6144 153.8524 154.0573 154.7800 155.0917 155.2616 155.4303 156.2495 156.4144 156.9263 157.1228 157.2626 157.4613 158.1912 159.1343 159.8130 160.2084 160.4962 160.8568 161.4603 162.8094 163.3926 164.7233 165.1014 165.6278 168.4317 168.6434 169.0609 169.9196 170.7781 173.5437 173.9201 174.3841 176.9224 177.5145 178.6902 180.2680 182.5985 182.8467 188.4660 188.9035 189.3239 192.2881 194.1880 197.4609 197.8082 199.5681 200.4978 203.4679 222.2781 222.5569 223.5525 223.8728 223.9471 224.2670 227.8915 228.1892 229.3143 230.7335 295.2207 295.3473 298.1038 299.2603 312.7264 313.4018 612.4594 622.7570 631.2823 632.0721 633.9155 634.8648 637.5460 639.3274 640.4636 641.0493 642.2417 642.8700 648.1451 649.1675 651.3109 714.4038 717.5890 884.5302 901.7417 908.0068 1200.9340 1210.2824 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.049690 -0.063294 -0.404632 -0.306656 -0.143870 0.004002 -0.268745 -0.138756 -0.140713 -0.066229 -0.111512 0.133226 0.329667 0.184450 -0.157350 -0.034457 0.218187 -0.100610 0.002083 -0.009664 -0.382325 0.073923 0.078600 0.080971 0.083530 0.081266 0.103809 0.103745 0.086922 0.098196 0.126584 0.110426 0.113460 0.121768 0.243688 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 17.0497 17.0633 8.4046 8.3067 7.1439 6.9960 7.2687 6.1388 6.1407 6.0662 6.1115 5.8668 5.6703 5.8156 6.1573 6.0345 5.7818 6.1006 5.9979 6.0097 6.3823 5.9261 0.9214 0.9190 0.9165 0.9187 0.8962 0.8963 0.9131 0.9018 0.8734 0.8896 0.8865 0.8782 0.7563 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 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 -0.0497 -0.0633 -0.4046 -0.3067 -0.1439 0.0040 -0.2687 -0.1388 -0.1407 -0.0662 -0.1115 0.1332 0.3297 0.1844 -0.1573 -0.0345 0.2182 -0.1006 0.0021 -0.0097 -0.3823 0.0739 0.0786 0.0810 0.0835 0.0813 0.1038 0.1037 0.0869 0.0982 0.1266 0.1104 0.1135 0.1218 0.2437 1.2627 1.2498 2.1316 2.0563 3.2480 3.1645 2.9064 3.9230 3.8850 3.8816 3.9221 4.0631 4.3327 3.6914 4.0868 4.0830 3.9402 4.0330 3.9674 3.9595 3.7434 3.6935 1.0110 1.0158 1.0127 1.0114 1.0095 0.9978 1.0090 1.0205 1.0211 1.0277 0.9872 0.9922 0.9727 1.2627 1.2498 2.1316 2.0563 3.2480 3.1645 2.9064 3.9230 3.8850 3.8816 3.9221 4.0631 4.3327 3.6914 4.0868 4.0830 3.9402 4.0330 3.9674 3.9595 3.7434 3.6935 1.0110 1.0158 1.0127 1.0114 1.0095 0.9978 1.0090 1.0205 1.0211 1.0277 0.9872 0.9922 0.9727 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1135 1.0720 1.9958 0.9915 0.9471 0.9050 1.1750 1.1151 0.9200 1.1508 0.9600 1.8256 0.9287 0.9443 1.0055 1.0041 0.9214 1.0058 1.0015 0.9902 0.9898 0.9535 1.0039 0.9994 1.3844 1.3244 1.4825 0.9417 1.4189 1.3310 1.3913 0.9524 0.9897 0.9719 1.0415 2.7741 0.9274 0 15 1 18 2 12 3 16 3 19 4 9 4 11 4 12 5 6 5 12 5 13 6 11 7 8 7 9 7 22 7 23 8 10 8 24 8 25 9 26 9 27 10 11 10 28 10 29 13 14 13 15 14 16 14 30 15 17 16 18 17 18 17 31 19 20 19 32 19 33 20 21 21 34 -0.017471503 -1814.569578090188 31.78745 -30.05014 1.73730 -14.21673 13.93670 -0.28003 -6.71463 5.54287 -1.17177 2.11416 5.37376