Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.0731,-.4946,1.793;-2.9742,1.3526,.6157;-3.3937,-1.8529,.0922;-2.6836,-.2024,-2.1736;-.3417,1.2653,-.4869;1.0489,-1.2662,-1.4613;1.6324,1.9797,1.6719;1.0653,.487,.0166;2.8579,-1.0334,.1497;3.0582,.064,1.2045;4.0071,-1.1492,-.8619;4.3631,.8578,1.0378;1.5735,-.6698,-.565;1.8668,.9884,1.0533;4.4349,.2139,-1.3149;4.6025,1.1719,-.4084;-1.6492,.2351,.2949;-2.1181,-.884,-.6502;2.6932,-2.0069,.6192;3.0154,-.3466,2.2165;3.6962,-1.7794,-1.6945;4.843,-1.666,-.379;5.188,.2544,1.431;4.3217,1.7575,1.6509;4.5977,.3992,-2.3687;4.9086,2.1701,-.6934;-1.2767,-1.5362,-.8719; 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 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2180.8060789488 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 1.650e-05 Time for diagonalization 0.208 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.319 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.0731,-.4946,1.793;-2.9742,1.3526,.6157;-3.3937,-1.8529,.0922;-2.6836,-.2024,-2.1736;-.3417,1.2653,-.4869;1.0489,-1.2662,-1.4613;1.6324,1.9797,1.6719;1.0653,.487,.0166;2.8579,-1.0334,.1497;3.0582,.064,1.2045;4.0071,-1.1492,-.8619;4.3631,.8578,1.0378;1.5735,-.6698,-.565;1.8668,.9884,1.0533;4.4349,.2139,-1.3149;4.6025,1.1719,-.4084;-1.6492,.2351,.2949;-2.1181,-.884,-.6502;2.6932,-2.0069,.6192;3.0154,-.3466,2.2165;3.6962,-1.7794,-1.6945;4.843,-1.666,-.379;5.188,.2544,1.431;4.3217,1.7575,1.6509;4.5977,.3992,-2.3687;4.9086,2.1701,-.6934;-1.2767,-1.5362,-.8719; 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 4 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-1.0731,-.4946,1.793;-2.9742,1.3526,.6157;-3.3937,-1.8529,.0922;-2.6836,-.2024,-2.1736;-.3417,1.2653,-.4869;1.0489,-1.2662,-1.4613;1.6324,1.9797,1.6719;1.0653,.487,.0166;2.8579,-1.0334,.1497;3.0582,.064,1.2045;4.0071,-1.1492,-.8619;4.3631,.8578,1.0378;1.5735,-.6698,-.565;1.8668,.9884,1.0533;4.4349,.2139,-1.3149;4.6025,1.1719,-.4084;-1.6492,.2351,.2949;-2.1181,-.884,-.6502;2.6932,-2.0069,.6192;3.0154,-.3466,2.2165;3.6962,-1.7794,-1.6945;4.843,-1.666,-.379;5.188,.2544,1.431;4.3217,1.7575,1.6509;4.5977,.3992,-2.3687;4.9086,2.1701,-.6934;-1.2767,-1.5362,-.8719; -2830.78013420 2180.80607895 -5011.58621315 -8240.64602336 3229.05981021 -5655.90463150 2825.12449730 2.00200191 87.999918822334 87.999918822334 175.999837644669 -159.724497651422 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.9635 -2765.7736 -2765.4748 -2765.4714 -2422.1947 -523.6777 -523.5415 -394.8950 -284.6417 -283.6249 -283.5155 -283.4022 -280.9642 -280.9345 -280.4393 -280.4176 -280.1276 -280.1029 -261.2414 -261.0491 -260.7519 -260.7487 -220.6271 -200.0918 -199.9034 -199.8300 -199.8236 -199.6372 -199.6280 -199.6024 -199.5981 -199.3410 -199.3367 -199.3343 -199.3336 -165.0089 -164.8616 -164.6374 -33.1520 -32.5614 -30.1627 -29.4057 -27.6470 -27.2461 -26.3353 -25.7888 -25.2302 -24.5045 -23.8499 -22.3866 -21.7032 -21.0522 -20.1874 -19.5718 -18.2535 -17.7174 -17.6347 -17.3636 -16.7708 -16.2722 -16.2421 -15.7294 -15.6427 -15.3411 -15.1676 -14.8139 -14.6549 -14.5682 -14.2886 -13.8710 -13.7719 -13.5553 -13.2326 -12.4965 -12.3581 -12.1221 -11.9912 -11.7602 -11.6809 -11.5465 -11.3619 -11.1799 -10.9710 -10.9300 -10.8273 -10.2534 -9.8842 -9.7727 0.9531 1.1818 1.4303 1.6412 1.7629 2.2166 2.4838 3.0330 3.2500 3.6529 3.7455 3.7890 4.0147 4.3055 4.5001 4.8535 4.9599 5.0021 5.3902 5.7466 5.7958 5.9953 6.2664 6.6253 6.7574 6.9067 7.0422 7.1939 7.4949 7.5952 8.0110 8.2403 8.3119 8.3902 8.4780 8.6672 8.8146 8.8200 8.8994 9.0333 9.2430 9.3257 9.5473 9.6912 9.8483 10.2800 10.2903 10.4401 10.4816 10.6887 10.8903 10.9229 11.0358 11.2104 11.3360 11.4156 11.5183 11.5913 11.8031 11.9777 11.9974 12.1777 12.3005 12.3103 12.3954 12.6052 12.6599 12.6863 12.7570 12.9550 13.1412 13.3159 13.4019 13.5812 13.6688 13.7300 13.8035 14.0834 14.1288 14.1805 14.2792 14.3713 14.6952 14.8336 14.8955 15.0422 15.1310 15.4986 15.5867 15.8656 15.8877 16.0706 16.4076 16.7773 16.9440 17.2390 17.4598 17.7533 17.8645 18.0279 18.4162 18.6667 18.7414 19.0561 19.2201 19.3012 19.3974 19.6267 19.7253 20.0736 20.1568 20.3458 20.3939 20.7606 20.9629 21.1278 21.3762 21.5466 21.8132 22.1237 22.3172 22.9585 23.1055 23.3504 23.4939 23.6049 23.8831 24.0420 24.3733 24.4699 24.6410 24.7242 25.2056 25.2670 25.4495 25.9396 26.0023 26.5800 26.5871 26.8915 27.2881 27.3841 27.6710 27.8630 28.0414 28.4894 28.5632 28.8486 29.1193 29.3314 29.5161 29.7240 29.9638 30.1415 30.3681 30.6254 30.7161 30.8132 31.2602 31.3254 31.5722 31.7003 31.9742 32.1639 32.4033 32.5824 32.6825 32.8928 33.1235 33.2886 33.4534 33.8293 33.9998 34.2947 34.5587 34.5682 34.9372 35.3120 35.4198 35.6355 36.2606 36.3036 36.6703 36.8602 37.3738 37.6981 37.8366 38.0186 38.3425 38.7951 38.8556 39.2406 39.5585 39.8160 40.0496 40.1604 40.4350 40.7454 41.1999 41.4244 41.5119 41.9123 42.0252 42.2781 42.4244 42.7176 43.1703 43.5358 43.6240 43.9288 44.3670 44.4691 44.8446 45.2377 45.3749 45.6466 45.6889 45.9385 46.3200 46.7124 47.0056 47.3524 47.5127 47.7031 48.1395 48.2607 48.4798 48.7899 48.9163 49.1589 49.2244 49.5547 49.7360 49.8087 50.0055 50.1989 50.5136 50.6971 50.8201 51.2078 51.3382 51.3853 51.5340 51.7054 51.7310 51.9493 52.1765 52.2810 52.4083 52.5634 52.6911 52.8568 53.4807 53.5315 53.7896 54.0135 54.3666 54.4349 54.5883 54.7819 54.8721 55.1034 55.1902 55.7605 55.8535 56.1837 56.4556 56.5761 57.0464 57.1643 57.4817 57.7584 57.9512 58.2013 58.3357 58.4514 58.7110 58.9670 58.9951 59.2083 59.2195 59.3322 59.4392 59.5382 59.7234 59.8795 60.1383 60.4797 60.6441 60.8894 61.3527 61.6128 61.8097 61.9975 62.2821 62.2969 62.5350 63.0199 63.1353 63.2909 63.5731 63.7272 63.9588 64.1506 64.4808 64.5757 64.6803 65.0662 65.3079 65.5786 65.8323 65.9173 65.9738 66.0947 66.5230 66.8060 66.9041 67.0811 67.3954 67.5551 68.0256 68.5695 68.6265 68.9818 69.4895 69.6013 69.8645 70.2474 70.5509 71.1821 71.3469 71.9391 72.0711 72.5324 72.9778 73.1921 73.4775 73.6304 73.8431 74.8816 75.5026 75.8478 76.0624 76.4440 76.5604 76.7689 77.3814 77.5233 78.0315 78.2330 78.4193 78.7141 79.0529 79.1928 79.5510 80.0073 80.4449 80.6225 80.7971 80.9388 81.1113 81.4154 81.9677 82.3629 82.5353 82.6699 83.0118 83.3123 83.8015 84.1831 84.2782 84.5831 85.0544 85.1445 85.4233 85.9019 86.0236 86.3653 86.5299 86.6490 87.0318 87.3186 87.7906 88.0534 88.1700 88.7122 88.8026 89.0788 89.7012 89.8101 89.9831 90.1693 90.4048 90.6065 90.8484 91.2610 91.5281 91.7243 91.7891 92.1446 92.3909 92.6803 92.9698 93.0067 93.3880 93.5891 93.7084 93.9470 94.3157 94.6830 94.8928 95.3284 95.4174 95.6871 95.8881 96.0491 96.5323 96.7679 96.8021 97.1945 97.3155 97.5890 97.8944 98.1450 98.3772 98.6621 99.0900 99.1689 99.5077 99.7815 100.1792 100.6509 101.0084 101.3772 101.4686 101.9757 102.1217 102.8319 103.1391 103.2862 103.4865 103.6760 103.9295 104.3071 104.4086 104.5924 105.1752 105.3415 105.8217 106.6720 106.8969 106.9915 107.5541 108.1304 108.3651 108.6053 108.7671 108.9082 109.2340 109.4648 109.7333 110.3586 110.5803 110.8381 110.9367 111.3909 111.4211 111.7373 111.8768 112.2990 112.5017 112.7151 112.9785 113.1906 113.5732 113.6623 114.3338 114.5474 114.5772 115.6481 115.8452 116.1592 116.6331 117.1385 117.2691 117.6385 117.7098 118.3941 118.7343 119.2973 119.5637 119.6677 120.4600 120.7703 120.9326 121.2377 121.6313 122.1322 122.5298 122.9089 123.0752 123.1765 123.5234 124.2074 125.6764 126.0927 126.6785 126.8042 127.1653 127.4160 128.8430 129.3821 129.4930 129.9008 130.3680 130.7108 131.3926 132.0593 132.2311 132.7079 133.0333 134.2778 134.3475 134.4919 135.2213 135.2951 135.4950 135.6638 136.8685 136.9695 137.2091 137.8144 138.3207 138.4666 138.5502 139.3121 139.8503 140.0810 140.6328 140.9085 141.5139 142.2545 142.8002 143.5288 143.8932 144.2325 144.8236 144.8659 145.7851 146.1710 146.4340 147.3865 147.5343 148.2188 148.9641 149.0214 150.2697 150.8391 151.5106 151.9205 152.2634 152.6273 153.6418 154.5105 154.7972 156.0032 156.9189 157.1791 157.7493 158.0477 159.8656 159.9625 161.0141 161.8155 162.5696 165.8645 170.7766 172.0609 172.5798 176.1876 176.6164 178.0561 179.5576 180.9718 181.1842 185.9514 187.3227 187.6989 188.8420 189.0564 189.3910 190.4657 190.7844 194.7444 195.4023 196.3824 197.0349 202.8428 220.8334 221.1905 221.9275 221.9788 222.0698 222.7135 223.1480 224.0978 224.3109 224.7499 224.8881 225.3377 225.6140 225.8441 226.4238 227.0803 227.5819 227.8420 228.9497 229.0790 248.4439 255.9938 261.4486 294.9684 295.1984 295.3235 296.1783 296.3709 296.5317 297.5880 298.1941 309.7392 310.2402 311.5109 313.7449 542.6361 603.4693 614.6278 620.8943 629.7802 634.7202 636.0002 637.7335 640.9138 645.4627 647.0224 692.5378 693.6039 704.0783 704.5067 893.1926 1199.1794 1199.8010 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.055437 -0.027920 -0.064146 -0.055943 0.090021 -0.335774 -0.283691 -0.111485 0.072630 0.036382 -0.127132 -0.116866 0.142638 0.145916 -0.174265 -0.185918 0.105735 -0.054221 0.089184 0.088896 0.105152 0.094413 0.093255 0.107295 0.127333 0.127012 0.166936 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0554 17.0279 17.0641 17.0559 15.9100 8.3358 8.2837 7.1115 5.9274 5.9636 6.1271 6.1169 5.8574 5.8541 6.1743 6.1859 5.8943 6.0542 0.9108 0.9111 0.8948 0.9056 0.9067 0.8927 0.8727 0.8730 0.8331 17.0000 17.0000 17.0000 17.0000 16.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0554 -0.0279 -0.0641 -0.0559 0.0900 -0.3358 -0.2837 -0.1115 0.0726 0.0364 -0.1271 -0.1169 0.1426 0.1459 -0.1743 -0.1859 0.1057 -0.0542 0.0892 0.0889 0.1052 0.0944 0.0933 0.1073 0.1273 0.1270 0.1669 1.2667 1.2871 1.2258 1.2332 2.2923 2.1664 2.2215 3.1202 3.7999 3.8347 3.9654 3.9646 4.2429 4.2278 3.8368 3.8536 4.3119 4.3166 1.0270 1.0269 1.0227 1.0034 1.0042 1.0215 1.0039 1.0040 1.0139 1.2667 1.2871 1.2258 1.2332 2.2923 2.1664 2.2215 3.1202 3.7999 3.8347 3.9654 3.9646 4.2429 4.2278 3.8368 3.8536 4.3119 4.3166 1.0270 1.0269 1.0227 1.0034 1.0042 1.0215 1.0039 1.0040 1.0139 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0813 1.1390 1.1203 1.1071 1.0289 0.9916 2.0691 2.1512 1.0675 1.0193 0.9577 0.9109 0.9263 0.9755 0.9201 0.9238 0.9757 0.9604 1.0004 0.9957 0.9625 0.9949 0.9999 1.8513 0.9854 0.9860 0.9755 0.9685 0 16 1 16 2 17 3 17 4 7 4 16 5 12 6 13 7 12 7 13 8 9 8 10 8 12 8 18 9 11 9 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 14 15 14 24 15 25 16 17 17 26 -0.015821174 -2830.795955372708 43.68629 -41.89192 1.79437 -1.09812 0.45467 -0.64345 -0.49559 0.76928 0.27369 1.92580 4.89500