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:-.4741,.7375,-1.3556;-1.5553,-1.8481,-.712;-3.6912,.3648,-1.6007;-3.7171,-.3191,1.2196;-.6931,-.0591,1.509;1.3628,-2.1897,.9155;1.125,2.3374,1.2697;.9456,.0526,1.1452;3.1374,-.5567,.5696;3.068,.9674,.7346;3.5673,-1.0132,-.835;3.5214,1.7659,-.5018;1.7576,-1.0563,.891;1.6352,1.2673,1.078;4.7409,-.1995,-1.2893;4.7215,1.1197,-1.1244;-1.4246,-.1668,-.1803;-2.8121,.4771,-.0806;3.8264,-.9876,1.2988;3.6774,1.2768,1.5869;2.7333,-.8798,-1.5336;3.7972,-2.077,-.8202;3.7219,2.797,-.2178;2.7108,1.7965,-1.2379;5.5834,-.6995,-1.751;5.547,1.7421,-1.4474;-2.7067,1.5295,.1805; 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 2181.6316155560 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 1.608e-05 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.324 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:-.4741,.7375,-1.3556;-1.5553,-1.8481,-.712;-3.6912,.3648,-1.6007;-3.7171,-.3191,1.2196;-.6931,-.0591,1.509;1.3628,-2.1897,.9155;1.125,2.3374,1.2697;.9456,.0526,1.1452;3.1374,-.5567,.5696;3.068,.9674,.7346;3.5673,-1.0132,-.835;3.5214,1.7659,-.5018;1.7576,-1.0563,.891;1.6352,1.2673,1.078;4.7409,-.1995,-1.2893;4.7215,1.1197,-1.1244;-1.4246,-.1668,-.1803;-2.8121,.4771,-.0806;3.8264,-.9876,1.2988;3.6774,1.2768,1.5869;2.7333,-.8798,-1.5336;3.7972,-2.077,-.8202;3.7219,2.797,-.2178;2.7108,1.7965,-1.2379;5.5834,-.6995,-1.751;5.547,1.7421,-1.4474;-2.7067,1.5295,.1805; 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 cpcm smd true smdsolvent "WATER" 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:-.4741,.7375,-1.3556;-1.5553,-1.8481,-.712;-3.6912,.3648,-1.6007;-3.7171,-.3191,1.2196;-.6931,-.0591,1.509;1.3628,-2.1897,.9155;1.125,2.3374,1.2697;.9456,.0526,1.1452;3.1374,-.5567,.5696;3.068,.9674,.7346;3.5673,-1.0132,-.835;3.5214,1.7659,-.5018;1.7576,-1.0563,.891;1.6352,1.2673,1.078;4.7409,-.1995,-1.2893;4.7215,1.1197,-1.1244;-1.4246,-.1668,-.1803;-2.8121,.4771,-.0806;3.8264,-.9876,1.2988;3.6774,1.2768,1.5869;2.7333,-.8798,-1.5336;3.7972,-2.077,-.8202;3.7219,2.797,-.2178;2.7108,1.7965,-1.2379;5.5834,-.6995,-1.751;5.547,1.7421,-1.4474;-2.7067,1.5295,.1805; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1464 GEPOL Volume 2326.2869 GEPOL Surface-area 1117.4837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.79211409 2181.63161556 -5012.42372965 -8242.23920837 3229.81547872 -0.03055615 -5655.87036727 2825.07825318 2.00202255 88.000019079270 88.000019079270 176.000038158540 -159.722175994106 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 -2766.0298 -2765.8746 -2765.7386 -2765.7214 -2422.3224 -523.6323 -523.6187 -394.8505 -284.7190 -283.8746 -283.4584 -283.4367 -280.3962 -280.3820 -279.8248 -279.8236 -279.5545 -279.5293 -261.3049 -261.1500 -261.0153 -261.0024 -220.7514 -200.1584 -199.9955 -199.8893 -199.8886 -199.8646 -199.8549 -199.7442 -199.7328 -199.6047 -199.5987 -199.5893 -199.5835 -165.1282 -164.9866 -164.7676 -33.1035 -32.5290 -30.1500 -29.5123 -27.7985 -26.7850 -26.3298 -26.0826 -25.0421 -23.9538 -23.7004 -22.4257 -21.5497 -20.5282 -19.8990 -19.5498 -18.2741 -17.2884 -16.9910 -16.9467 -16.7376 -16.3810 -16.1129 -15.9940 -15.8894 -15.0009 -14.9409 -14.9205 -14.3530 -14.2632 -14.1579 -13.7020 -13.4298 -13.3820 -12.5626 -12.4032 -12.1261 -12.0092 -11.8936 -11.8216 -11.7151 -11.5683 -11.4699 -11.3064 -11.1741 -11.0596 -10.6284 -10.3199 -9.9509 -9.3108 0.8517 1.2538 1.4161 1.5746 2.1669 2.3374 2.7212 3.0907 3.4162 3.6477 3.9347 4.2435 4.4957 4.5763 4.8163 5.1147 5.3436 5.4294 5.5825 6.0135 6.2424 6.4426 6.5620 7.0325 7.1579 7.2768 7.3338 7.5434 7.7054 7.8905 8.1073 8.2840 8.3612 8.5439 8.6634 8.7418 8.8466 8.9163 9.1671 9.2877 9.4388 9.6394 9.7633 9.8461 9.9971 10.1516 10.3101 10.3750 10.5115 10.5969 10.7021 10.7663 10.8923 11.1128 11.2163 11.5423 11.6323 11.7575 11.8243 11.9455 12.0742 12.2039 12.5151 12.5555 12.6601 12.6942 12.8145 13.0113 13.2010 13.2659 13.3977 13.5334 13.6891 13.7803 13.9360 14.0368 14.1140 14.2514 14.3155 14.3669 14.5503 14.6131 14.7569 14.8131 14.8620 15.3553 15.5019 15.6852 16.0063 16.0709 16.3988 16.5154 16.5594 16.9962 17.2031 17.3579 17.5858 17.8615 18.0011 18.1682 18.3645 18.5272 18.8674 19.0409 19.1876 19.3297 19.4212 19.4381 19.7007 19.8920 20.0383 20.2708 20.3968 20.6746 20.9129 21.1217 21.2388 21.4569 21.8394 22.1050 22.3260 22.7060 23.0146 23.2019 23.5750 23.7514 24.0951 24.1150 24.4375 24.5811 24.8449 24.9913 25.4261 25.7354 25.9466 26.0386 26.2471 26.3194 27.1295 27.2857 27.3813 27.8642 27.9501 28.0652 28.3203 28.4868 28.8950 29.0084 29.1521 29.3092 29.6524 29.8365 30.1511 30.2418 30.3723 30.6236 30.7023 31.0435 31.4410 31.5954 31.8789 31.9463 32.0774 32.3191 32.5268 32.6128 32.9080 33.1466 33.4133 33.5247 33.6972 33.9081 34.1679 34.4790 34.5459 35.1910 35.2206 35.3224 36.0129 36.3931 36.4698 36.9278 37.0756 37.3848 37.6195 38.2278 38.4161 38.5810 38.8387 38.8597 39.4065 39.5315 39.8084 40.2034 40.3533 40.6117 40.7223 40.7703 41.4210 41.5036 41.6927 41.9801 42.1487 42.3169 42.4356 42.7990 43.1227 43.2211 43.3806 43.8416 43.9846 44.2907 44.8109 44.9075 44.9962 45.5534 45.9305 46.2050 46.4618 46.7425 47.0308 47.3303 47.6230 47.7406 48.0347 48.2531 48.3004 48.6314 49.0143 49.3544 49.5225 49.5725 49.6267 49.8136 50.0959 50.2269 50.3754 50.5241 50.7601 50.7797 50.8411 51.0458 51.3470 51.5917 51.7816 51.9484 52.0671 52.3327 52.5636 52.9548 53.0504 53.1310 53.5126 53.6911 53.7901 53.9454 54.2183 54.3950 54.5289 54.7392 54.9317 55.1591 55.4308 55.7767 55.9198 56.2105 56.4070 56.7267 56.9003 57.0073 57.0840 57.4463 57.5482 57.5937 58.2622 58.4556 58.6106 58.7850 58.9008 58.9966 59.0569 59.3109 59.3950 59.5326 59.8385 60.0646 60.1668 60.4154 60.5241 60.7938 60.8838 61.0933 61.3801 61.7521 61.8284 62.3056 62.4628 62.6986 62.9653 63.1615 63.6197 63.7942 63.9097 64.0755 64.1465 64.4139 64.5782 64.8260 64.8987 65.2190 65.3483 65.6532 65.9090 66.2178 66.4093 66.5709 66.9184 67.3996 67.5908 67.7470 68.1626 68.5978 68.8314 69.2846 69.7539 70.2218 70.4147 70.6234 71.0203 71.4039 71.5250 72.2065 72.6844 72.9877 73.4106 73.9329 74.3851 74.7337 75.0158 75.2357 75.3035 75.6362 75.9769 76.3846 77.1868 77.4896 77.6784 78.2064 78.2165 78.4567 78.8528 79.1350 79.2310 79.3999 79.7368 79.9662 80.1617 80.6200 80.8169 80.9286 81.4696 81.8584 82.1904 82.2773 82.6099 82.8329 83.2909 83.7247 83.9584 84.0033 84.5965 84.7503 85.2137 85.6332 86.0094 86.2105 86.5575 86.6425 87.1195 87.3712 87.4878 87.6742 87.8410 88.2960 88.3834 89.0884 89.2971 89.3595 89.4794 89.6387 89.7939 90.4000 90.5571 90.9742 91.1106 91.2673 91.3484 92.2913 92.4861 92.6034 92.8858 93.0119 93.1649 93.2726 93.3108 93.4782 93.6742 93.8408 94.0597 94.2627 94.5637 95.1851 95.4258 95.5826 96.0780 96.2268 96.5363 96.6752 97.0297 97.1821 97.6965 97.8725 98.2802 98.6384 98.7943 98.9461 99.1380 99.6015 100.0749 100.3390 100.5036 100.7945 101.2689 101.4604 101.9770 102.0240 102.1716 102.6425 103.0245 103.2618 103.7777 104.1439 104.2739 104.6436 104.9468 105.4250 106.0976 106.3371 106.5238 106.6861 107.1927 107.4906 107.5968 108.4579 108.7185 108.8407 109.2491 109.4849 109.7114 110.0089 110.2106 110.5885 110.7253 111.0262 111.1256 111.3971 111.7432 112.4494 112.6351 112.7304 113.2183 113.5324 114.0328 114.2166 114.4975 114.6491 114.8524 115.3598 115.9592 116.0889 116.2199 116.4563 116.6469 116.8707 117.7616 118.1049 118.7566 118.7760 118.9903 119.2363 119.3802 120.3401 120.9677 121.1888 121.4289 121.7022 122.1552 122.5698 123.2362 123.6838 123.9157 124.8670 125.2572 125.3858 125.7370 125.9418 126.6846 127.2826 127.5359 128.5566 129.0178 129.0426 130.3095 130.6700 131.3943 131.8896 132.3867 132.5972 132.9308 133.4998 133.6265 133.9087 134.4840 134.8012 135.1487 135.6156 136.4241 136.5593 137.1592 137.2942 137.5582 138.1013 138.1742 138.7351 139.6141 139.9499 140.2323 140.5548 141.0089 141.2089 141.4067 142.2627 143.2064 143.8726 144.4858 144.9038 145.4796 145.7093 146.0550 146.5688 147.0537 148.0079 148.4116 148.9537 149.5528 149.9355 151.0941 151.4251 151.5334 152.5800 152.7598 153.0269 154.0329 154.3458 155.8486 156.2111 156.5803 157.2445 157.9607 158.7424 158.9592 159.6471 160.8685 162.1404 163.6304 165.6867 170.9768 171.9135 171.9412 175.7839 176.1457 177.4480 179.0041 180.8058 180.8541 185.5629 187.0233 187.5340 188.4395 188.7161 188.9777 190.4665 190.8518 194.4023 195.2880 195.9100 196.5227 202.5734 220.8588 221.3792 221.5727 221.7002 222.2078 222.8591 223.1919 223.9144 224.2027 224.6687 224.7853 225.1862 225.3027 225.7418 226.3562 227.0459 227.5570 228.0836 228.5344 229.3716 248.1012 255.7693 261.0701 294.7309 294.9985 295.5218 295.9013 296.3323 296.8909 298.0942 299.0610 309.4076 310.0365 310.4652 313.8025 542.9319 600.4464 614.2817 619.4257 627.6182 635.7743 635.8557 638.5316 641.6991 645.1982 646.8235 690.8694 694.2397 704.6471 706.5227 893.0679 1199.3514 1199.6730 -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 -0.043570 -0.047709 -0.062748 -0.068204 0.052553 -0.409590 -0.410900 -0.077635 0.091026 0.073401 -0.114130 -0.088027 0.209059 0.171828 -0.209125 -0.226459 0.083055 -0.019038 0.111116 0.112566 0.099222 0.098681 0.099619 0.099938 0.143933 0.145077 0.186062 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 17.0436 17.0477 17.0627 17.0682 15.9474 8.4096 8.4109 7.0776 5.9090 5.9266 6.1141 6.0880 5.7909 5.8282 6.2091 6.2265 5.9169 6.0190 0.8889 0.8874 0.9008 0.9013 0.9004 0.9001 0.8561 0.8549 0.8139 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 -0.0436 -0.0477 -0.0627 -0.0682 0.0526 -0.4096 -0.4109 -0.0776 0.0910 0.0734 -0.1141 -0.0880 0.2091 0.1718 -0.2091 -0.2265 0.0831 -0.0190 0.1111 0.1126 0.0992 0.0987 0.0996 0.0999 0.1439 0.1451 0.1861 1.2752 1.2626 1.2280 1.2303 2.3054 2.0961 2.0883 3.1003 3.7922 3.8038 3.9477 3.9308 4.2334 4.2534 3.8445 3.8750 4.3099 4.2439 1.0177 1.0182 1.0090 1.0231 1.0205 1.0053 0.9978 0.9974 1.0028 1.2752 1.2626 1.2280 1.2303 2.3054 2.0961 2.0883 3.1003 3.7922 3.8038 3.9477 3.9308 4.2334 4.2534 3.8445 3.8750 4.3099 4.2439 1.0177 1.0182 1.0090 1.0231 1.0205 1.0053 0.9978 0.9974 1.0028 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0973 1.1421 1.1233 1.0813 1.0071 1.0075 2.0380 2.0361 1.0623 1.0599 0.9808 0.8947 0.9345 0.9628 0.8891 0.9364 0.9604 0.9558 0.9836 0.9950 0.9631 0.9952 0.9863 1.8808 0.9865 0.9859 0.9567 0.9714 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 -0.015825867 -2830.807939958005 39.93471 -38.01820 1.91651 5.65988 -4.88469 0.77519 -0.41397 0.14495 -0.26901 2.08478 5.29908