Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-2.3107,-.8257,-2.5047;4.1072,1.898,1.5261;2.9015,-2.4619,-1.4509;-4.6477,1.2995,-.3719;-1.1154,1.869,.4232;-1.6223,-.327,.4785;-3.0546,-.1557,.6354;-3.4071,.5221,1.9769;-3.7084,-1.542,.5641;-3.6358,.6709,-.5212;-2.7687,-.1374,3.19;-.7588,.7064,.3987;-2.9703,.7189,-1.892;.6833,.3352,.274;1.1027,-.7795,-.4355;1.6257,1.1701,.857;3.4339,-.2708,.0674;2.9656,.8509,.759;2.4562,-1.064,-.5323;4.8994,-.5597,-.0118;-3.1111,1.5697,1.9401;-4.4922,.5159,2.084;-3.344,-2.1779,1.3721;-4.7868,-1.4498,.6803;-3.5099,-2.0463,-.3799;-1.2558,-1.2619,.5285;-3.0701,.3906,4.0942;-1.68,-.107,3.1512;-3.0707,-1.1775,3.3171;-2.1577,1.4447,-1.87;-3.7137,1.0589,-2.6094;.3938,-1.4058,-.9612;1.3106,2.0594,1.3847;5.3286,-.6552,.9856;5.1072,-1.4746,-.5568;5.4263,.2556,-.5087; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1162 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 877 ENuc 1996.7955563849 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.801e-06 Time for diagonalization 0.328 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.497 sec 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-2.3107,-.8257,-2.5047;4.1072,1.8979,1.5261;2.9015,-2.4619,-1.4509;-4.6477,1.2995,-.3719;-1.1154,1.869,.4232;-1.6223,-.327,.4785;-3.0546,-.1557,.6354;-3.4071,.5221,1.9769;-3.7084,-1.542,.5641;-3.6358,.6709,-.5212;-2.7687,-.1374,3.19;-.7588,.7064,.3987;-2.9703,.7189,-1.892;.6833,.3352,.274;1.1027,-.7795,-.4355;1.6257,1.1701,.857;3.4339,-.2708,.0674;2.9656,.8509,.759;2.4562,-1.064,-.5323;4.8994,-.5597,-.0118;-3.1111,1.5697,1.9401;-4.4922,.5159,2.084;-3.344,-2.1779,1.3721;-4.7868,-1.4498,.6803;-3.5099,-2.0463,-.3799;-1.2558,-1.2619,.5285;-3.0701,.3906,4.0942;-1.68,-.107,3.1512;-3.0707,-1.1775,3.3171;-2.1577,1.4447,-1.87;-3.7137,1.0589,-2.6094;.3938,-1.4058,-.9612;1.3106,2.0594,1.3847;5.3286,-.6552,.9856;5.1072,-1.4746,-.5568;5.4263,.2556,-.5087; 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 4 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-2.3107,-.8257,-2.5047;4.1072,1.898,1.5261;2.9015,-2.4619,-1.4509;-4.6477,1.2995,-.3719;-1.1154,1.869,.4232;-1.6223,-.327,.4785;-3.0546,-.1557,.6354;-3.4071,.5221,1.9769;-3.7084,-1.542,.5641;-3.6358,.6709,-.5212;-2.7687,-.1374,3.19;-.7588,.7064,.3987;-2.9703,.7189,-1.892;.6833,.3352,.274;1.1027,-.7795,-.4355;1.6257,1.1701,.857;3.4339,-.2708,.0674;2.9656,.8509,.759;2.4562,-1.064,-.5323;4.8994,-.5597,-.0118;-3.1111,1.5697,1.9401;-4.4922,.5159,2.084;-3.344,-2.1779,1.3721;-4.7868,-1.4498,.6803;-3.5099,-2.0463,-.3799;-1.2558,-1.2619,.5285;-3.0701,.3906,4.0942;-1.68,-.107,3.1512;-3.0707,-1.1775,3.3171;-2.1577,1.4447,-1.87;-3.7137,1.0589,-2.6094;.3938,-1.4058,-.9612;1.3106,2.0594,1.3847;5.3286,-.6552,.9856;5.1072,-1.4746,-.5568;5.4263,.2556,-.5087; -2129.06070305 1996.79555638 -4125.85625944 -6895.55764238 2769.70138294 -4252.90121919 2123.84051614 2.00245790 86.999944416994 86.999944416994 173.999888833988 -136.106579520284 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5965 -2765.5383 -2765.3233 -523.5512 -522.8331 -393.6498 -282.9900 -282.6821 -282.0432 -281.9730 -281.6855 -281.6520 -281.0661 -280.7790 -280.6557 -280.5143 -280.0681 -279.9596 -279.6938 -279.5030 -260.8700 -260.8108 -260.5925 -199.7069 -199.6475 -199.4689 -199.4601 -199.4327 -199.4129 -199.3985 -199.1879 -199.1840 -32.3713 -32.1048 -29.2068 -28.5498 -27.4366 -26.9084 -26.3271 -25.4264 -24.8710 -23.6267 -23.5070 -22.8018 -22.6938 -21.5158 -20.6586 -19.9318 -19.6050 -19.3454 -18.2289 -17.6284 -17.0003 -16.5874 -16.4299 -16.0986 -15.8301 -15.5684 -15.2838 -15.2515 -14.9899 -14.9054 -14.5691 -14.3677 -14.2165 -14.0820 -13.9535 -13.7546 -13.5611 -13.5155 -13.3506 -13.0382 -12.9627 -12.8252 -12.5384 -12.2207 -11.9972 -11.7637 -11.6746 -11.5133 -11.3417 -11.3097 -10.3933 -10.1997 -9.6263 -9.4182 -9.3979 0.3727 0.8369 1.1035 2.3725 2.7056 2.8269 2.9367 3.4428 3.6123 3.8372 3.9046 3.9573 4.4515 4.6191 4.7349 4.9150 4.9939 5.0433 5.1406 5.2521 5.3528 5.5099 5.7866 5.8894 5.9345 6.1426 6.3530 6.5086 6.5561 6.6489 6.7797 7.1638 7.3170 7.3561 7.5202 7.7884 7.9098 8.0316 8.2309 8.2494 8.2818 8.4371 8.6574 8.6912 9.1224 9.2025 9.3011 9.3856 9.4456 9.4706 9.7786 9.9013 10.0154 10.1335 10.2821 10.4955 10.5453 10.7855 10.9128 11.0510 11.2012 11.2781 11.4397 11.5243 11.6306 11.8776 12.0230 12.0405 12.1152 12.2932 12.4115 12.4707 12.6166 12.7956 12.8775 12.9481 13.0667 13.0736 13.3106 13.3729 13.4812 13.5231 13.7558 13.7925 13.8932 14.1578 14.2368 14.2806 14.3630 14.4388 14.7006 14.7596 14.8477 14.9582 15.0542 15.1176 15.3158 15.3673 15.4248 15.4631 15.5997 15.7996 15.9224 16.1701 16.2048 16.4691 16.5088 16.7728 16.8828 17.0193 17.0488 17.1568 17.2618 17.6452 17.9247 18.0738 18.2332 18.2455 18.5962 18.7064 18.8061 19.2308 19.3127 19.5516 19.6551 19.9476 20.1565 20.3509 20.4491 20.7753 20.9462 20.9694 21.2208 21.4363 21.6239 21.8930 21.9642 22.0323 22.0603 22.2628 22.3501 22.6422 22.9297 23.2176 23.3618 23.4645 23.5946 23.7159 23.8892 24.0338 24.2182 24.3056 24.4752 24.6721 24.8105 25.0448 25.3226 25.7741 25.9529 26.0935 26.5100 26.5169 26.7069 26.9035 27.2206 27.2496 27.4570 27.5170 27.7652 28.0255 28.1338 28.5031 28.5918 28.7850 28.9792 29.0435 29.2907 29.4791 29.5534 29.6484 29.9360 30.1626 30.2286 30.3308 30.5617 30.7194 30.8893 31.2055 31.4447 31.7189 31.8429 31.8825 32.1355 32.3440 32.5881 32.7192 32.8159 32.9906 33.1784 33.3451 33.6723 33.7765 33.9514 34.1879 34.3739 34.5164 34.7949 35.0870 35.1433 35.3739 35.4933 35.7087 36.0462 36.1251 36.4433 36.8407 36.8856 37.0623 37.2758 37.4442 37.6928 37.9344 37.9483 38.2252 38.4657 38.5874 38.8037 38.8567 39.1811 39.2346 39.3644 39.6008 39.8311 40.2427 40.3914 40.5841 40.6621 40.8456 41.0120 41.1737 41.4963 41.6995 41.8916 42.0257 42.2800 42.4033 42.4874 42.6143 42.9942 43.1191 43.1969 43.3988 43.6132 43.6221 43.8523 43.9398 44.0754 44.4770 44.7350 44.8568 44.9904 45.1074 45.4039 45.7516 45.8387 46.0892 46.2894 46.4951 46.7676 46.7867 46.9734 47.2344 47.3321 47.6306 47.9506 48.1115 48.4772 48.8853 49.0529 49.6210 49.9911 50.1786 50.4268 50.6918 50.9689 51.0918 51.1969 51.2824 51.4922 51.8738 52.0487 52.0756 52.1605 52.4639 52.5604 52.7475 52.8335 53.2027 53.3966 53.6035 53.9011 54.0796 54.4149 54.7739 54.9281 55.2004 55.6787 55.7541 56.1096 56.2788 56.6004 56.7316 56.8266 57.1037 57.3017 57.6488 57.7628 57.8861 58.1041 58.5288 58.6982 59.1213 59.1774 59.3162 59.3431 59.3821 59.7185 59.8602 60.1121 60.2739 60.3905 60.5222 60.6386 60.8702 61.0937 61.4729 61.5553 61.8698 61.9963 62.2695 62.5534 62.8256 62.9965 63.1382 63.3120 63.7239 63.9457 64.1120 64.4049 64.5838 64.8646 64.9489 65.1806 65.2916 65.4511 65.6641 65.8680 66.0526 66.2514 66.3648 66.5105 66.9831 67.0262 67.4443 67.5824 67.7840 68.1399 68.3422 68.9260 69.7661 70.2530 70.4455 70.5526 70.8263 71.2381 71.5000 71.8469 71.9773 72.3472 73.0027 73.3580 73.5173 74.0089 74.0485 74.1839 74.6211 74.7007 75.2007 75.3908 75.4853 75.9197 75.9794 76.3768 76.6680 76.8731 76.9951 77.2700 77.5499 77.7355 77.9300 78.4353 78.7506 78.8873 78.9243 79.1346 79.3323 79.5741 79.9108 80.1042 80.1379 80.4354 80.6312 80.6995 80.9489 81.0359 81.4638 81.6343 81.8665 81.9788 82.2372 82.3285 82.5077 82.5578 82.7609 82.9418 83.0761 83.1361 83.3867 83.6092 83.8836 84.0531 84.1350 84.3179 84.3797 84.5452 84.8784 85.1485 85.2828 85.4790 85.5097 85.6594 85.7613 86.0872 86.3030 86.6235 86.7665 86.9012 87.2191 87.3311 87.6355 87.8619 87.9649 88.1877 88.4282 88.7675 88.8701 89.0223 89.2411 89.3603 89.5139 89.6333 89.8198 90.0157 90.1139 90.1899 90.5482 90.7709 90.8688 91.1292 91.3151 91.4867 91.8760 92.0905 92.2503 92.6336 92.7262 92.8476 93.1609 93.2342 93.4615 93.7381 93.8553 94.0637 94.3904 94.6104 94.8051 95.0486 95.1628 95.3816 95.5305 95.7965 95.9912 96.0691 96.3786 96.4133 96.8313 97.0018 97.0459 97.2868 97.6214 98.0215 98.0552 98.2514 98.3507 98.5711 98.6941 98.8051 99.1395 99.2049 99.2557 99.4245 99.6166 99.9366 99.9735 100.2835 100.4760 100.7654 100.9649 101.0453 101.3868 101.4872 101.6220 101.9414 102.1729 102.2618 102.7323 102.8461 103.1225 103.3572 103.6814 104.0931 104.2195 104.3211 104.6516 104.8417 104.8783 105.0950 105.3694 105.6276 105.7381 105.8017 106.0076 106.5113 106.9360 107.0235 107.3816 107.9416 108.1628 108.2898 108.5240 108.7864 109.0352 109.2078 109.2282 109.6296 109.8013 109.9588 110.0657 110.3520 110.5942 111.0335 111.3755 111.7046 111.8440 112.0799 112.1435 112.2999 112.5685 112.7171 113.3525 113.5064 113.5602 113.7585 113.9910 114.1323 114.4148 114.4289 114.7162 114.7565 115.1019 115.2488 115.3928 115.7441 115.9887 116.1729 116.3797 116.4688 116.7464 116.9466 117.0890 117.3331 117.5425 117.8018 117.9833 118.2961 118.4827 118.7529 118.8536 119.1002 119.3365 119.5937 119.7607 119.9376 120.0826 120.3743 120.4746 120.8507 121.0000 121.1433 121.4751 121.8585 121.9908 122.5170 122.6321 122.8868 123.6036 123.8998 124.1605 124.2357 124.3913 125.1711 125.6369 125.9230 126.2465 126.7560 127.0711 127.2048 127.6254 128.0009 128.7298 129.2968 129.5987 129.8083 130.1051 130.2966 130.7157 131.0417 131.4398 131.6944 131.7672 132.2176 132.3337 132.5337 132.8827 132.9134 133.4683 133.6916 133.8248 134.1136 134.5491 134.8057 135.2712 135.5976 135.8104 136.2001 136.3285 137.0059 137.4758 137.9356 138.3725 138.6971 138.8004 139.5295 139.8743 139.9172 140.6993 141.4585 141.8921 142.0293 142.2834 143.2348 143.8718 144.0143 144.3877 144.7698 145.0206 145.1003 145.3479 145.8602 146.1710 146.2913 146.4546 146.7583 147.0486 147.4321 148.2668 148.3956 148.8062 148.9986 149.2060 149.4103 149.7839 150.0992 150.4034 150.6127 150.7113 150.8642 151.3463 151.8671 152.3745 152.9391 153.2976 153.6516 153.7656 153.9648 154.2468 154.7604 155.1487 155.5738 156.1029 156.4289 156.7296 156.9748 157.5907 157.6736 158.0255 159.2082 159.5459 159.6579 159.9224 160.1794 160.6339 160.9871 161.4481 162.1221 165.0301 166.7174 168.3075 171.7559 172.2145 173.9236 176.7072 178.4237 179.1064 179.2947 181.4049 181.9687 182.7223 185.3690 189.2271 190.1648 191.6548 195.7671 196.6096 197.2619 200.3101 221.5320 221.7214 223.3028 223.3548 223.5720 223.6799 224.0052 224.1124 225.9378 226.4217 227.6082 227.8294 228.4730 228.9958 230.3398 294.7791 294.9354 297.3164 298.0837 298.3050 298.7437 311.1460 312.3812 313.0408 609.8069 623.9568 625.5425 628.7085 630.3963 632.0814 636.1303 636.8229 642.0479 644.5745 646.3812 647.1481 648.7162 652.1091 699.7847 713.2742 715.6812 905.2237 1199.4373 1202.9423 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.141892 -0.059688 -0.063847 -0.293725 -0.396948 -0.205243 0.207292 -0.116480 -0.327646 0.152101 -0.281396 0.305430 -0.046589 0.053219 -0.202905 -0.171452 -0.040429 0.057018 0.059695 -0.221685 0.106802 0.086813 0.101174 0.112218 0.121636 0.150831 0.096818 0.079933 0.074601 0.129075 0.144200 0.107178 0.127726 0.103016 0.086548 0.106601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 17.1419 17.0597 17.0638 8.2937 8.3969 7.2052 5.7927 6.1165 6.3276 5.8479 6.2814 5.6946 6.0466 5.9468 6.2029 6.1715 6.0404 5.9430 5.9403 6.2217 0.8932 0.9132 0.8988 0.8878 0.8784 0.8492 0.9032 0.9201 0.9254 0.8709 0.8558 0.8928 0.8723 0.8970 0.9135 0.8934 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1419 -0.0597 -0.0638 -0.2937 -0.3969 -0.2052 0.2073 -0.1165 -0.3276 0.1521 -0.2814 0.3054 -0.0466 0.0532 -0.2029 -0.1715 -0.0404 0.0570 0.0597 -0.2217 0.1068 0.0868 0.1012 0.1122 0.1216 0.1508 0.0968 0.0799 0.0746 0.1291 0.1442 0.1072 0.1277 0.1030 0.0865 0.1066 1.1470 1.2678 1.2605 2.1809 2.1029 3.0849 3.8007 3.8316 3.9178 4.0461 3.9594 4.1410 3.9349 3.6031 4.0815 4.1243 3.7362 3.9136 3.9710 3.9369 1.0240 1.0234 1.0004 1.0114 1.0252 1.0221 1.0079 1.0060 1.0002 1.0180 1.0129 1.0549 1.0373 1.0014 1.0262 0.9996 1.1470 1.2678 1.2605 2.1809 2.1029 3.0849 3.8007 3.8316 3.9178 4.0461 3.9594 4.1410 3.9349 3.6031 4.0815 4.1243 3.7362 3.9136 3.9710 3.9369 1.0240 1.0234 1.0004 1.0114 1.0252 1.0221 1.0079 1.0060 1.0002 1.0180 1.0129 1.0549 1.0373 1.0014 1.0262 0.9996 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9953 1.0987 1.0720 2.0982 1.9443 0.8502 1.2208 0.9762 0.9625 0.9492 0.8801 0.9230 0.9860 0.9828 0.9801 0.9911 0.9726 1.0149 0.9972 0.9948 0.9939 0.8877 0.9620 0.9767 1.3602 1.4233 1.4970 0.9307 1.4579 0.9529 1.3189 1.3100 0.9776 0.9794 0.9877 0.9777 0 12 1 17 2 18 3 9 4 11 5 6 5 11 5 25 6 7 6 8 6 9 7 10 7 20 7 21 8 22 8 23 8 24 9 12 10 26 10 27 10 28 11 13 12 29 12 30 13 14 13 15 14 18 14 31 15 17 15 32 16 17 16 18 16 19 19 33 19 34 19 35 -0.020913292 -2129.081616346753 -21.90571 22.36945 0.46373 -2.20800 0.99133 -1.21667 15.19440 -14.84352 0.35088 1.34850 3.42761