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:-2.008,5.0102,.7178;-.2818,-2.8855,-.7324;.7454,-3.2362,-1.5165;-.0469,-5.0225,-.4199;-.5145,-1.8935,2.6858;-.0201,-.6844,.4177;1.5185,-.6512,.2322;-.7296,-1.5219,-.6723;1.9956,-.0308,-1.0724;-.576,.7352,.4785;3.5177,.0378,-1.1324;-.2961,-1.3493,1.6966;-.4256,1.4787,1.6465;-1.1777,1.3493,-.6137;4.0236,.6461,-2.4316;-.8596,2.7893,1.728;-1.6211,2.6619,-.5464;-.7406,-3.9682,-.0825;-1.459,3.3781,.6256;.8509,-4.5226,-1.2942;1.9074,-1.6684,.3156;1.9358,-.094,1.0753;-.5523,-1.0914,-1.6548;-1.8056,-1.512,-.4931;1.5861,.9768,-1.189;1.6414,-.6231,-1.9198;3.9285,-.9687,-1.0142;3.8901,.6207,-.2848;.0306,1.0309,2.5208;-1.3134,.8236,-1.5483;3.6972,.0636,-3.2944;5.1125,.6858,-2.4551;3.6545,1.6645,-2.5631;-.7368,3.3472,2.6457;-2.0894,3.121,-1.4058;-1.5635,-3.9361,.6149;1.5974,-5.1257,-1.7868; 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 1611.1700118479 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 6.838e-06 Time for diagonalization 0.433 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.040 sec Total time needed 1.476 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:-2.008,5.0102,.7178;-.2818,-2.8855,-.7324;.7454,-3.2362,-1.5165;-.0469,-5.0225,-.4199;-.5145,-1.8935,2.6858;-.0201,-.6844,.4177;1.5185,-.6512,.2322;-.7296,-1.5219,-.6723;1.9956,-.0308,-1.0724;-.576,.7352,.4785;3.5177,.0378,-1.1324;-.2961,-1.3493,1.6966;-.4256,1.4787,1.6465;-1.1777,1.3493,-.6137;4.0236,.6461,-2.4316;-.8596,2.7893,1.728;-1.6211,2.6619,-.5464;-.7406,-3.9682,-.0825;-1.459,3.3781,.6256;.8509,-4.5226,-1.2942;1.9074,-1.6684,.3156;1.9358,-.094,1.0753;-.5523,-1.0914,-1.6548;-1.8056,-1.512,-.4931;1.5861,.9768,-1.189;1.6414,-.6231,-1.9198;3.9285,-.9687,-1.0142;3.8901,.6207,-.2848;.0306,1.0309,2.5208;-1.3134,.8236,-1.5483;3.6972,.0636,-3.2944;5.1125,.6858,-2.4551;3.6545,1.6645,-2.5631;-.7368,3.3472,2.6457;-2.0894,3.121,-1.4058;-1.5635,-3.9361,.6149;1.5974,-5.1257,-1.7868; 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:-2.008,5.0102,.7178;-.2818,-2.8855,-.7324;.7454,-3.2362,-1.5165;-.0469,-5.0225,-.4199;-.5145,-1.8935,2.6858;-.0201,-.6844,.4177;1.5185,-.6512,.2322;-.7296,-1.5219,-.6723;1.9956,-.0308,-1.0724;-.576,.7352,.4785;3.5177,.0378,-1.1324;-.2961,-1.3493,1.6966;-.4256,1.4787,1.6465;-1.1777,1.3493,-.6137;4.0236,.6461,-2.4316;-.8596,2.7893,1.728;-1.6211,2.6619,-.5464;-.7406,-3.9682,-.0825;-1.459,3.3781,.6256;.8509,-4.5226,-1.2942;1.9074,-1.6684,.3156;1.9358,-.094,1.0753;-.5523,-1.0914,-1.6548;-1.8056,-1.512,-.4931;1.5861,.9768,-1.189;1.6414,-.6231,-1.9198;3.9285,-.9687,-1.0142;3.8901,.6207,-.2848;.0306,1.0309,2.5208;-1.3134,.8236,-1.5483;3.6972,.0636,-3.2944;5.1125,.6858,-2.4551;3.6545,1.6645,-2.5631;-.7368,3.3472,2.6457;-2.0894,3.121,-1.4058;-1.5635,-3.9361,.6149;1.5974,-5.1257,-1.7868; -1261.08597468 1611.17001185 -2872.25598652 -4919.20251541 2046.94652889 -2518.01212227 1256.92614760 2.00330952 75.999879928987 75.999879928987 151.999759857973 -100.360235523679 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 -2765.5830 -395.2375 -393.3563 -392.7677 -392.3497 -282.0387 -281.9445 -281.9044 -281.6824 -281.0503 -281.0176 -280.9851 -280.6589 -280.5789 -280.5604 -280.5439 -280.3176 -279.7913 -279.6973 -279.3875 -260.8828 -199.7200 -199.4865 -199.4776 -33.2842 -28.7814 -28.2310 -28.1405 -27.1735 -26.5500 -25.9264 -25.0086 -24.5018 -23.5602 -23.3290 -22.3100 -20.6966 -20.5676 -20.3103 -19.7770 -19.5557 -19.0341 -18.3099 -17.7298 -17.3089 -16.5564 -16.1459 -16.1169 -15.9929 -15.5854 -15.1142 -15.0136 -14.9174 -14.6425 -14.4693 -14.2627 -14.0968 -13.9746 -13.3729 -13.1251 -13.0177 -12.9148 -12.5292 -12.3320 -12.2484 -12.0799 -12.0304 -11.8378 -11.6236 -11.4825 -11.4655 -10.7477 -10.4870 -10.1662 -10.0441 -9.4659 0.8118 0.8585 1.8823 2.4307 2.5787 2.8792 3.0382 3.1726 3.2657 3.5795 3.8194 3.9149 4.1800 4.2761 4.3388 4.5361 4.6447 4.8334 4.9345 5.0820 5.1184 5.3290 5.4091 5.5341 5.8148 5.8610 5.9757 6.2728 6.4037 6.4419 6.6438 6.8840 7.1517 7.1995 7.2840 7.3581 7.7108 7.8142 7.9321 8.1553 8.4225 8.5185 8.5600 8.6577 8.7571 8.8200 8.8836 8.9948 9.1325 9.2474 9.4281 9.4937 9.5494 9.8091 9.9339 10.2421 10.4505 10.5528 10.7078 10.8016 10.8382 11.1129 11.2312 11.5134 11.5454 11.7889 11.8615 11.9607 12.1043 12.2105 12.3240 12.4153 12.4947 12.6715 12.8567 12.8769 12.9360 13.0499 13.0649 13.2118 13.4016 13.4459 13.6828 13.8031 13.8912 14.1482 14.2785 14.3949 14.4971 14.6106 14.6603 14.7483 14.8674 14.9016 14.9869 15.0479 15.1594 15.2036 15.4039 15.7284 15.7410 15.8228 16.0476 16.2745 16.5312 16.5631 16.6433 16.9150 16.9838 17.0930 17.1721 17.3656 17.4548 17.5951 17.6422 17.8101 18.0520 18.2384 18.4360 18.6249 18.8291 18.9099 19.0623 19.2180 19.5017 19.7173 19.8097 20.0912 20.1756 20.2549 20.4940 20.8042 20.9512 21.1076 21.2623 21.5198 21.5254 21.8390 22.0322 22.0800 22.2403 22.5433 22.6024 22.7505 23.0711 23.1422 23.5292 23.5815 23.8165 23.9264 24.0732 24.1680 24.4397 24.6162 24.8725 25.1414 25.2175 25.5004 25.7780 26.0307 26.1297 26.3229 26.6143 26.6969 27.0235 27.2895 27.4348 27.5459 27.7443 28.0047 28.1014 28.3222 28.4698 28.5674 28.8852 29.0136 29.2224 29.3406 29.5729 29.7113 29.8618 29.8917 30.1285 30.2435 30.3154 30.4071 30.5294 30.8415 31.2269 31.4103 31.5445 31.7566 31.9516 32.3043 32.3944 32.5711 32.9167 32.9606 32.9745 33.4009 33.5483 33.6139 34.0549 34.2092 34.3790 34.4865 34.6763 34.9208 35.3433 35.6197 35.7191 35.9164 36.0473 36.2345 36.2811 36.5803 36.8472 36.9521 37.1849 37.2393 37.3987 37.5496 37.6713 37.8201 37.8728 37.9899 38.4667 38.4872 38.6913 39.1201 39.1927 39.4707 39.7589 39.8646 39.9713 40.2261 40.3920 40.4832 40.8288 40.9581 41.0767 41.2562 41.4378 41.5899 41.6989 41.8017 41.8749 42.1900 42.2905 42.4019 42.4980 42.5736 42.6725 42.7847 42.9737 43.1258 43.3599 43.5386 43.7929 43.8821 44.0169 44.1229 44.3941 44.4646 44.7611 44.8463 45.0516 45.2672 45.5283 45.5929 45.6492 46.0037 46.4006 46.5699 46.7208 46.7365 46.8559 47.1286 47.2448 47.5170 47.6906 47.8606 48.4719 48.6389 48.8696 49.0005 49.1045 49.3485 49.7198 49.8587 50.0245 50.2750 50.4591 50.8839 51.0471 51.4352 51.6454 51.8456 51.9693 52.1889 52.4026 52.5444 52.6704 52.6910 53.0232 53.3968 53.6053 53.8987 54.3047 54.4659 54.9438 55.0739 55.5344 55.8737 56.2750 56.6344 56.9769 57.3387 57.5525 57.9146 58.0835 58.2139 58.4106 58.7425 58.9222 59.2488 59.4004 59.5272 59.6868 59.8680 60.2785 60.4809 60.5917 60.8297 61.3536 61.6341 62.1088 62.2755 62.6062 62.7131 63.0961 63.5272 63.8523 64.1636 64.4575 64.6243 65.0169 65.2290 65.4041 65.7561 65.9236 66.1734 66.5166 66.6927 67.0966 67.1882 67.8186 67.9421 68.1301 68.5517 68.6738 69.0685 69.6925 69.7762 70.3167 70.5179 70.8477 71.5029 71.8008 71.8784 72.3160 72.3963 72.6975 72.8937 73.2183 73.2931 73.8156 74.1330 74.3877 74.6834 74.8354 75.1803 75.6421 75.6943 75.9257 76.4825 76.9224 76.9845 77.0318 77.1855 77.4449 77.6992 77.8407 78.0296 78.3206 78.8667 78.9554 79.0800 79.2981 79.3036 79.4448 79.6729 79.9388 80.0610 80.2798 80.7155 80.7868 80.8152 80.8650 81.1220 81.4240 81.5967 81.6784 81.9101 82.0524 82.0946 82.1751 82.5547 82.7553 82.8471 82.9803 83.1786 83.4040 83.5556 83.6556 83.7587 84.1250 84.2423 84.4615 84.8151 84.8525 85.0848 85.2105 85.3655 85.4222 85.7393 85.8464 86.1500 86.2985 86.6544 86.7935 86.9523 87.0436 87.2565 87.3127 87.5904 87.7685 87.8347 88.2743 88.2896 88.3986 88.6599 88.8114 88.9751 89.0765 89.2536 89.3986 89.6465 89.7486 89.9378 90.0224 90.0643 90.3074 90.5407 90.6648 90.7431 90.9059 91.3107 91.5369 91.6429 91.6899 91.7580 92.0570 92.1295 92.2261 92.3097 92.5949 92.8036 93.1692 93.4430 93.4871 93.6998 93.8363 94.0090 94.0376 94.2848 94.3849 94.6272 94.7468 94.8300 95.0355 95.1859 95.6275 95.9657 96.1268 96.6022 96.6216 96.9478 97.0990 97.4522 97.5264 97.7857 98.2763 98.5750 98.8622 98.8822 99.0411 99.1377 99.3213 99.5990 99.7999 100.1599 100.2175 100.5137 100.7707 100.8486 101.1952 101.5169 101.5261 101.6904 102.2535 102.3272 102.6373 102.6768 103.0213 103.3140 103.4173 103.4756 103.8389 104.2080 104.4104 104.5143 104.9696 105.1520 105.2288 105.4867 105.8417 106.1299 106.2237 106.4369 106.5927 106.5981 106.7750 106.8692 106.9112 107.0837 107.3087 107.6591 107.8573 107.9908 108.3529 108.5487 108.7012 108.8228 109.1228 109.1751 109.4068 109.5062 109.7375 109.8951 110.1344 110.4049 110.4670 110.8011 110.8634 110.9947 111.2160 111.4353 111.6350 111.7164 112.0181 112.2525 112.4017 112.5343 112.8767 113.0187 113.0783 113.3621 113.5716 113.8748 114.0429 114.3087 114.3847 114.5661 114.6759 114.8011 114.9129 115.5283 115.6252 115.8243 116.0569 116.2099 116.4095 116.5947 116.7940 117.4256 117.6839 117.8809 117.9606 118.0939 118.3829 118.6907 118.8144 119.0059 119.1192 119.2480 119.3458 119.6426 119.9472 120.2693 120.3455 120.7942 121.0498 121.1219 121.3505 121.8817 122.0393 122.1490 122.3325 122.8225 122.9828 123.1309 123.5088 123.9044 124.1016 124.3017 124.5993 124.9267 125.5568 125.7915 126.1292 126.3323 126.7610 127.1373 127.1817 127.4108 127.6826 127.8326 128.3633 128.8622 129.0228 129.1837 129.3586 129.8930 130.0381 130.1697 130.4691 130.8268 131.0428 131.2430 131.3011 131.4373 131.6077 131.7574 132.2372 132.7186 132.9478 132.9905 133.4209 133.5936 133.7509 134.2812 134.3997 134.5269 134.8852 135.1405 135.2852 135.9433 136.2569 136.3880 136.5332 136.9858 137.1651 137.5360 137.8274 138.0669 138.2395 138.5206 138.7092 138.8178 139.1179 139.4449 139.5522 139.7627 140.0854 140.3763 141.0469 141.4031 141.6219 141.8006 142.3258 142.4653 143.2559 143.4620 143.6934 143.9426 144.2516 144.8343 145.2212 145.6138 145.8108 146.1457 146.3468 146.7101 146.8332 147.1381 147.3677 147.6637 147.8905 148.1043 148.1701 148.5987 148.6731 149.3950 149.4775 149.6734 150.3452 150.5779 150.7376 151.0572 151.6104 151.7174 152.4887 152.9365 152.9689 153.3867 153.7339 153.9385 154.3681 154.5616 154.9614 155.0779 155.4493 155.6717 156.2242 156.7082 156.7895 156.9374 157.4739 157.6364 157.7629 157.9185 158.3977 158.8077 159.0011 159.4194 159.7532 160.1136 160.3314 160.6731 161.3676 161.7339 161.8630 162.3566 164.7110 165.1514 167.2043 170.9432 171.0154 171.9245 172.2958 175.8252 177.9375 183.1728 196.0363 221.3368 222.7221 223.1859 227.2557 229.4494 294.6045 297.2448 312.4166 616.7136 624.6928 631.6985 633.3755 635.2094 637.5374 637.8284 640.0720 640.9183 643.0712 644.2165 645.9580 646.3747 648.7036 655.0882 713.6648 878.3030 879.8453 883.5155 903.3380 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 -0.067268 0.123026 -0.333555 -0.328707 0.019513 0.634339 -0.235114 -0.274717 -0.114542 -0.055729 -0.096197 -0.395833 -0.177645 -0.215400 -0.265356 -0.146797 -0.115852 0.060577 0.099997 0.071490 0.115360 0.106281 0.128201 0.158546 0.078780 0.070545 0.067569 0.059313 0.128643 0.119530 0.078798 0.088281 0.073492 0.126523 0.123819 0.154317 0.135772 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 17.0673 6.8770 7.3336 7.3287 6.9805 5.3657 6.2351 6.2747 6.1145 6.0557 6.0962 6.3958 6.1776 6.2154 6.2654 6.1468 6.1159 5.9394 5.9000 5.9285 0.8846 0.8937 0.8718 0.8415 0.9212 0.9295 0.9324 0.9407 0.8714 0.8805 0.9212 0.9117 0.9265 0.8735 0.8762 0.8457 0.8642 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 -0.0673 0.1230 -0.3336 -0.3287 0.0195 0.6343 -0.2351 -0.2747 -0.1145 -0.0557 -0.0962 -0.3958 -0.1776 -0.2154 -0.2654 -0.1468 -0.1159 0.0606 0.1000 0.0715 0.1154 0.1063 0.1282 0.1585 0.0788 0.0705 0.0676 0.0593 0.1286 0.1195 0.0788 0.0883 0.0735 0.1265 0.1238 0.1543 0.1358 1.2393 3.2906 2.8342 3.0698 3.1187 3.4763 3.9210 3.9547 3.7952 3.6245 3.9086 4.0292 4.0569 3.9739 3.9524 4.0519 4.0508 4.0681 3.9384 4.0416 1.0135 1.0116 0.9985 0.9937 1.0081 1.0246 1.0072 1.0076 1.0128 1.0165 1.0026 1.0060 1.0029 1.0128 1.0138 0.9999 0.9995 1.2393 3.2906 2.8342 3.0698 3.1187 3.4763 3.9210 3.9547 3.7952 3.6245 3.9086 4.0292 4.0569 3.9739 3.9524 4.0519 4.0508 4.0681 3.9384 4.0416 1.0135 1.0116 0.9985 0.9937 1.0081 1.0246 1.0072 1.0076 1.0128 1.0165 1.0026 1.0060 1.0029 1.0128 1.0138 0.9999 0.9995 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0202 1.0075 0.8989 1.2949 0.1126 1.6148 1.6269 1.3660 3.0497 0.9444 0.7668 0.8159 0.8941 0.8813 0.9928 0.9912 1.0073 1.0106 0.9393 0.9998 1.0018 1.3528 1.3063 0.9386 1.0040 1.0061 1.4997 0.9654 1.4747 0.9779 0.9966 0.9993 0.9948 1.3840 0.9686 1.4124 0.9649 0.9565 0.9737 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 -0.018906472 -1261.104881149326 22.49496 -22.42633 0.06863 -9.13735 10.31527 1.17792 -12.67661 11.69111 -0.98550 1.53734 3.90762