Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 36 Cl N 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 H H H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.1405,3.3885,.6042;-.5091,-2.3422,-.4892;-.0305,-2.6108,-1.7095;-2.2379,-2.2287,-1.8016;2.3001,-1.0438,3.0935;1.1001,-.8977,.7744;2.1971,-.7701,-.3038;.3489,-2.2597,.6566;3.0103,.5147,-.2143;.0834,.2348,.7481;4.0891,.6106,-1.2901;1.7688,-.9523,2.0781;-.4761,.737,1.9178;-.3781,.7305,-.4686;3.543,.7073,-2.7089;-1.4662,1.7064,1.8817;-1.3668,1.6979,-.5197;-1.8294,-2.1097,-.5665;-1.9088,2.1826,.6596;-1.1011,-2.5326,-2.4619;1.7346,-.8759,-1.2844;2.8643,-1.6317,-.206;-.2672,-2.4061,1.544;1.0703,-3.0756,.6113;3.4822,.5788,.7699;2.3496,1.3828,-.2912;4.763,-.2476,-1.212;4.7019,1.4909,-1.0834;-.1376,.3827,2.8836;.028,.366,-1.4031;3.0198,-.1991,-3.0153;4.3462,.8689,-3.4276;2.8454,1.5415,-2.8062;-1.8857,2.0895,2.8016;-1.7151,2.0677,-1.4738;-2.4359,-1.8607,.2911;-1.0623,-2.7108,-3.5251; 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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1658.8465959998 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 6.090e-06 Time for diagonalization 0.392 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.880 sec Total time needed 1.286 sec 17 7 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 1 1 1 1 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.1405,3.3885,.6042;-.5091,-2.3422,-.4892;-.0305,-2.6108,-1.7095;-2.2379,-2.2287,-1.8016;2.3001,-1.0438,3.0935;1.1001,-.8977,.7744;2.1971,-.7701,-.3038;.3489,-2.2597,.6566;3.0103,.5147,-.2143;.0834,.2348,.7481;4.0891,.6106,-1.2901;1.7688,-.9523,2.0781;-.4761,.737,1.9178;-.3781,.7305,-.4686;3.543,.7073,-2.7089;-1.4662,1.7064,1.8817;-1.3668,1.6979,-.5197;-1.8294,-2.1097,-.5665;-1.9088,2.1826,.6596;-1.1011,-2.5326,-2.4619;1.7346,-.8759,-1.2844;2.8643,-1.6317,-.206;-.2672,-2.4061,1.544;1.0703,-3.0756,.6113;3.4822,.5788,.7699;2.3496,1.3828,-.2912;4.763,-.2476,-1.212;4.7019,1.4909,-1.0834;-.1376,.3827,2.8836;.028,.366,-1.4031;3.0198,-.1991,-3.0153;4.3462,.8689,-3.4276;2.8454,1.5415,-2.8062;-1.8857,2.0895,2.8016;-1.7151,2.0677,-1.4738;-2.4359,-1.8607,.2911;-1.0623,-2.7108,-3.5251; 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 8 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.1405,3.3885,.6042;-.5091,-2.3422,-.4892;-.0305,-2.6108,-1.7095;-2.2379,-2.2287,-1.8016;2.3001,-1.0438,3.0935;1.1001,-.8977,.7744;2.1971,-.7701,-.3038;.3489,-2.2597,.6566;3.0103,.5147,-.2143;.0834,.2348,.7481;4.0891,.6106,-1.2901;1.7688,-.9523,2.0781;-.4761,.737,1.9178;-.3781,.7305,-.4686;3.543,.7073,-2.7089;-1.4662,1.7064,1.8817;-1.3668,1.6979,-.5197;-1.8294,-2.1097,-.5665;-1.9088,2.1826,.6596;-1.1011,-2.5326,-2.4619;1.7346,-.8759,-1.2844;2.8643,-1.6317,-.206;-.2672,-2.4061,1.544;1.0703,-3.0756,.6113;3.4822,.5788,.7699;2.3496,1.3828,-.2912;4.763,-.2476,-1.212;4.7019,1.4909,-1.0834;-.1376,.3827,2.8836;.028,.366,-1.4031;3.0198,-.1991,-3.0153;4.3462,.8689,-3.4276;2.8454,1.5415,-2.8062;-1.8857,2.0895,2.8016;-1.7151,2.0677,-1.4738;-2.4359,-1.8607,.2911;-1.0623,-2.7108,-3.5251; -1261.08695481 1658.84659600 -2919.93355081 -5014.56769277 2094.63414196 -2518.01632558 1256.92937077 2.00330773 75.999957603348 75.999957603348 151.999915206695 -100.362450241573 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5109 -395.3336 -393.4799 -392.7870 -392.5009 -282.0027 -281.9219 -281.8784 -281.8238 -281.1918 -281.0369 -280.8626 -280.5111 -280.5047 -280.4815 -280.4748 -280.2516 -279.7821 -279.7079 -279.4299 -260.8107 -199.6476 -199.4147 -199.4057 -33.4096 -28.7950 -28.3213 -28.0792 -27.1724 -26.5500 -25.9730 -25.0122 -24.3954 -23.5840 -23.2756 -22.0491 -21.0731 -20.5764 -20.3247 -19.9058 -19.4619 -18.9413 -18.3255 -17.8270 -17.0974 -16.6162 -16.2091 -15.8737 -15.7494 -15.7182 -15.1879 -15.0400 -14.9440 -14.8561 -14.4454 -14.1969 -14.1313 -13.7889 -13.4476 -13.1291 -13.0966 -12.8106 -12.6657 -12.2649 -12.1689 -12.0802 -12.0451 -11.7129 -11.6458 -11.5412 -11.3949 -10.8724 -10.6288 -10.2837 -9.9544 -9.4032 0.8550 0.9438 1.6831 2.5551 2.6727 2.7506 3.0235 3.0866 3.3259 3.4742 3.6042 4.0324 4.1597 4.2722 4.4792 4.5128 4.6195 4.8112 4.8758 5.0832 5.1714 5.3040 5.4078 5.6005 5.7019 5.9418 6.1471 6.2875 6.4819 6.5696 6.6944 6.7454 6.9907 7.1298 7.3449 7.7191 7.8034 7.9670 8.0666 8.2441 8.2980 8.3966 8.4177 8.5465 8.6075 8.7818 8.8165 9.0130 9.1809 9.2588 9.3807 9.5269 9.6987 10.0877 10.1986 10.3313 10.4899 10.5910 10.7088 10.8678 11.0635 11.2785 11.4200 11.6191 11.6996 11.7328 11.8988 11.9466 12.0923 12.2253 12.2398 12.3179 12.4744 12.7005 12.7831 12.9394 13.0450 13.1296 13.3235 13.3909 13.5653 13.7176 13.7768 13.8751 13.9253 14.0808 14.1065 14.2334 14.2696 14.5146 14.5739 14.6767 14.7031 14.8268 15.0438 15.1482 15.2065 15.3116 15.4566 15.5889 15.7455 15.8330 15.9213 16.0276 16.2661 16.5418 16.6730 16.8198 16.8954 17.0784 17.2565 17.4556 17.5364 17.7361 17.8997 17.9430 18.3175 18.5068 18.5242 18.6658 18.8512 19.0697 19.1572 19.4073 19.6953 19.9099 20.1764 20.2381 20.5147 20.5385 20.5780 20.8493 21.1300 21.2226 21.5718 21.6880 21.7271 21.9839 22.1312 22.2299 22.4045 22.5701 22.7836 23.0310 23.1989 23.2868 23.6572 23.8184 23.9954 24.1537 24.4006 24.5470 24.7571 24.9437 25.1800 25.2662 25.3660 25.5141 25.7535 26.0394 26.2726 26.3869 26.7439 27.0192 27.3462 27.5847 27.8247 27.8710 27.9835 28.0653 28.3654 28.5142 28.6318 28.7076 28.8145 28.9885 29.1843 29.5058 29.6138 29.8059 29.8364 30.1635 30.5206 30.7228 30.8190 31.0764 31.2356 31.5920 31.6330 31.7531 31.8313 31.8432 31.9757 32.1219 32.6268 32.9220 33.2290 33.3191 33.3639 33.6611 33.8741 34.0199 34.1245 34.2513 34.4968 34.6907 34.8683 35.0141 35.2543 35.5258 35.6987 35.9269 36.1349 36.1913 36.3593 36.4978 36.5926 36.8790 36.9789 37.1472 37.2429 37.4327 37.7330 37.8922 38.0474 38.1864 38.3829 38.6492 38.7624 38.9630 39.2488 39.4879 39.7284 39.7514 40.0407 40.1768 40.3634 40.7186 40.8991 40.9492 41.0589 41.3737 41.5609 41.6784 41.9063 42.0680 42.1085 42.2925 42.4815 42.5156 42.7241 42.9203 43.0655 43.2357 43.4567 43.5070 43.5326 43.6178 43.9174 43.9774 44.2385 44.5057 44.5842 44.7595 45.0408 45.1983 45.4099 45.8236 45.8853 45.9637 46.1619 46.3495 46.4490 46.8773 46.9409 47.1078 47.2550 47.5548 47.7609 47.8344 48.0590 48.2006 48.4669 48.7114 48.9218 49.0022 49.1278 49.4091 49.5513 49.8625 50.1835 50.5569 50.8475 50.9973 51.2084 51.4020 51.5194 51.7263 51.9008 52.0578 52.4824 52.8038 52.8978 53.0206 53.3803 53.5127 53.6951 54.2420 54.4231 54.8406 54.9939 55.2822 55.6616 56.2910 56.3812 56.9181 57.4207 57.5598 57.7973 57.8855 57.9678 58.3824 58.5732 58.9259 59.1699 59.3064 59.5352 59.7402 59.8181 60.0874 60.2857 60.7767 60.8798 61.1553 61.5135 61.7383 62.5351 62.5757 62.7892 62.9087 63.1828 63.7641 64.3901 64.5456 65.0349 65.0765 65.2883 65.5911 65.6408 65.8135 65.9580 66.2564 66.7138 66.9805 67.1325 67.7516 68.0651 68.0972 68.3668 68.8327 68.9190 69.4835 69.5402 69.6567 70.2683 70.6556 71.2343 71.4185 71.7077 72.1310 72.6374 72.7952 73.1042 73.3722 73.5052 73.6860 74.0121 74.1104 74.7558 74.9339 75.1369 75.2401 75.5630 75.6091 76.3440 76.3785 76.6318 76.8711 77.2198 77.5378 77.6652 77.7928 77.9479 78.0920 78.2696 78.5841 78.9427 79.1351 79.2508 79.4535 79.5404 79.6022 80.0591 80.3914 80.4373 80.7664 80.8974 81.0478 81.2262 81.2433 81.3920 81.5073 81.9527 82.0428 82.1879 82.5321 82.6411 82.7454 82.9295 82.9455 83.0382 83.2964 83.3416 83.8076 84.0215 84.1147 84.2879 84.5847 84.6712 85.0175 85.1736 85.2409 85.3633 85.5606 85.8661 85.9095 86.0890 86.2647 86.6298 86.8184 86.9140 86.9930 87.2751 87.4153 87.4937 87.6528 87.7547 87.8311 88.1126 88.2853 88.6485 88.7375 88.8943 89.0354 89.2772 89.4048 89.5518 89.7141 89.8011 90.0382 90.1889 90.2265 90.4401 90.4696 90.7397 90.8684 91.0632 91.2743 91.5102 91.5427 91.7974 91.9746 92.1605 92.5225 92.6172 92.7186 92.8094 93.0795 93.3602 93.6240 93.8299 93.9960 94.2124 94.2737 94.4640 94.6859 94.7741 94.9540 95.2425 95.4180 95.8528 96.0784 96.1007 96.3826 96.6080 96.8405 96.9068 97.3232 97.4635 97.8203 97.8724 98.2322 98.3738 98.4814 98.6351 98.9123 99.0572 99.1760 99.4637 99.7975 100.1435 100.4408 100.6898 100.7653 100.9223 101.1980 101.2471 101.3655 101.5385 101.8350 102.0778 102.1140 102.5561 102.9425 103.0929 103.5212 103.7052 103.8821 104.1158 104.1925 104.3427 104.4605 104.7064 104.9799 105.1172 105.3267 105.5811 105.8457 106.0174 106.1252 106.3434 106.5174 106.6371 106.9479 107.2272 107.3581 107.6083 107.7575 107.8450 108.1700 108.2802 108.4250 108.8044 108.8482 109.0996 109.3704 109.4975 109.6922 109.9838 110.0696 110.1417 110.2242 110.4398 110.6661 110.8852 111.1211 111.2488 111.5475 111.6266 111.9442 112.0610 112.2273 112.3813 112.7155 112.9317 113.1319 113.2842 113.4183 113.8254 114.0636 114.2723 114.3739 114.5096 114.7191 114.9483 115.0930 115.3059 115.4151 115.6171 115.9627 116.0835 116.3385 116.3918 116.8152 117.0031 117.3776 117.6184 117.7583 118.0312 118.2111 118.3906 118.4568 118.8704 119.0287 119.1247 119.4037 119.5972 119.7703 120.1346 120.1670 120.6096 120.7222 121.0584 121.3169 121.5594 121.8544 122.2754 122.3478 122.4537 122.4963 122.9178 123.4197 123.5463 123.8839 124.1492 124.3184 124.5178 125.0860 125.5886 126.0799 126.3620 126.6219 126.7266 126.9833 127.2001 127.4200 127.6325 127.8568 128.3481 128.6022 128.7338 129.0148 129.3726 129.6829 129.7927 130.0595 130.5956 130.8945 130.9964 131.1647 131.4450 131.5494 131.8753 131.9827 132.3864 132.7071 132.9266 132.9748 133.5412 133.8690 134.0379 134.3477 134.5014 134.7493 135.0630 135.1210 135.2545 135.8364 136.0913 136.4246 136.4809 136.7780 137.0190 137.4550 137.7054 137.9477 138.0967 138.1932 138.7085 139.1528 139.2627 139.4618 139.7580 140.2553 140.4796 140.5993 141.2913 141.3700 141.7253 141.7887 142.2479 142.5976 143.1855 143.4429 143.7251 143.9312 144.1172 144.6581 144.6777 145.4432 145.7075 145.7691 146.3525 146.6395 146.9849 147.3245 147.6061 147.8581 148.2934 148.4183 148.5677 148.8581 149.0788 149.2374 149.5247 149.7619 150.3506 150.4339 150.5690 151.4466 151.6841 151.8304 151.9871 152.4233 152.7858 153.1267 153.5767 153.8161 154.0219 154.5149 154.6582 155.0112 155.6118 155.7418 156.2761 156.5402 156.9148 157.2087 157.5083 157.5679 157.8286 158.2250 158.8010 158.8191 159.1690 159.5215 159.8883 160.1601 160.5761 160.6515 161.3010 161.5965 162.5623 163.2297 164.5645 165.6593 167.2531 170.7023 171.2356 172.0611 173.1943 175.9295 178.2915 182.9482 196.4739 221.4175 222.8145 223.2764 227.3433 229.5488 294.6840 297.3428 312.4946 617.2195 625.3855 631.5626 633.9764 635.3745 638.3274 639.6048 640.1159 641.0290 642.6169 643.2751 646.7618 647.0376 648.7778 655.3275 713.8960 879.0383 879.2550 883.9876 902.3280 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 36 Cl N 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 H H H H -0.067625 0.132616 -0.335175 -0.317590 0.023245 0.576957 -0.232673 -0.177826 -0.124389 -0.091830 -0.102691 -0.389996 -0.172815 -0.254213 -0.263135 -0.129507 -0.081651 0.036170 0.084679 0.071909 0.096559 0.100207 0.140335 0.136871 0.093170 0.082734 0.057169 0.073914 0.129335 0.124411 0.075076 0.093405 0.077518 0.126198 0.125612 0.147099 0.135930 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 Cl N 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 H H H H 17.0676 6.8674 7.3352 7.3176 6.9768 5.4230 6.2327 6.1778 6.1244 6.0918 6.1027 6.3900 6.1728 6.2542 6.2631 6.1295 6.0817 5.9638 5.9153 5.9281 0.9034 0.8998 0.8597 0.8631 0.9068 0.9173 0.9428 0.9261 0.8707 0.8756 0.9249 0.9066 0.9225 0.8738 0.8744 0.8529 0.8641 17.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 -0.0676 0.1326 -0.3352 -0.3176 0.0232 0.5770 -0.2327 -0.1778 -0.1244 -0.0918 -0.1027 -0.3900 -0.1728 -0.2542 -0.2631 -0.1295 -0.0817 0.0362 0.0847 0.0719 0.0966 0.1002 0.1403 0.1369 0.0932 0.0827 0.0572 0.0739 0.1293 0.1244 0.0751 0.0934 0.0775 0.1262 0.1256 0.1471 0.1359 1.2383 3.2865 2.8294 3.0573 3.1286 3.6207 3.8638 3.9244 3.8532 3.6450 3.8990 4.0738 4.0140 3.9948 3.9245 4.0381 4.0296 4.0820 3.9456 4.0242 1.0191 1.0180 0.9995 1.0115 1.0201 1.0086 1.0091 1.0074 1.0198 1.0106 1.0028 1.0071 1.0034 1.0137 1.0119 1.0001 1.0004 1.2383 3.2865 2.8294 3.0573 3.1286 3.6207 3.8638 3.9244 3.8532 3.6450 3.8990 4.0738 4.0140 3.9948 3.9245 4.0381 4.0296 4.0820 3.9456 4.0242 1.0191 1.0180 0.9995 1.0115 1.0201 1.0086 1.0091 1.0074 1.0198 1.0106 1.0028 1.0071 1.0034 1.0137 1.0119 1.0001 1.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0191 1.0085 0.8921 1.2963 0.1157 1.5964 1.6185 1.3664 3.0510 0.8698 0.8138 0.8909 0.9213 0.9112 0.9957 0.9841 1.0074 0.9895 0.9337 0.9985 1.0138 1.3658 1.2817 0.9312 1.0041 1.0090 1.4783 0.9587 1.4825 1.0193 0.9915 0.9954 0.9941 1.4000 0.9695 1.3928 0.9639 0.9658 0.9755 0 18 1 2 1 7 1 17 2 17 2 19 3 17 3 19 4 11 5 6 5 7 5 9 5 11 6 8 6 20 6 21 7 22 7 23 8 10 8 24 8 25 9 12 9 13 10 14 10 26 10 27 12 15 12 28 13 16 13 29 14 30 14 31 14 32 15 18 15 33 16 18 16 34 17 35 19 36 -0.020623931 -1261.107578739163 26.58471 -26.43760 0.14710 -6.58505 6.57919 -0.00587 -10.97318 10.61607 -0.35711 0.38626 0.98181