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:-.9105,-1.2061,1.3049;-2.4247,1.2404,1.2283;-3.9065,-1.4105,.0993;-3.1471,.583,-1.8629;-.2873,.8524,-.7807;1.3274,-1.5923,-1.4256;1.4136,1.8889,1.4865;1.1317,.2677,-.1047;3.0275,-1.077,.2475;3.0742,.1207,1.209;4.237,-1.1633,-.6964;4.3028,1.0253,1.0057;1.7643,-.8937,-.5519;1.8114,.8969,.9383;4.5355,.1884,-1.2713;4.5627,1.2387,-.4548;-1.5868,.0255,.253;-2.5552,-.642,-.7276;2.925,-2.0152,.7977;3.0369,-.2067,2.2499;4.0526,-1.9069,-1.4705;5.09,-1.528,-.1163;5.1591,.5302,1.4729;4.1655,1.965,1.5392;4.7161,.2898,-2.3343;4.7673,2.2374,-.8209;-2.0184,-1.3993,-1.297; 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 2174.1731753127 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 1.547e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.315 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:-.9105,-1.2061,1.3049;-2.4247,1.2404,1.2283;-3.9065,-1.4105,.0993;-3.1471,.583,-1.8629;-.2873,.8524,-.7807;1.3274,-1.5923,-1.4256;1.4136,1.8889,1.4865;1.1317,.2677,-.1047;3.0275,-1.077,.2475;3.0742,.1207,1.209;4.237,-1.1633,-.6964;4.3028,1.0253,1.0057;1.7643,-.8937,-.5519;1.8114,.8969,.9383;4.5355,.1884,-1.2713;4.5627,1.2387,-.4548;-1.5868,.0255,.253;-2.5552,-.642,-.7276;2.925,-2.0152,.7977;3.0369,-.2067,2.2499;4.0526,-1.9069,-1.4705;5.09,-1.528,-.1163;5.1591,.5302,1.4729;4.1655,1.965,1.5392;4.7161,.2898,-2.3343;4.7673,2.2374,-.8209;-2.0184,-1.3993,-1.297; 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:-.9105,-1.2061,1.3049;-2.4247,1.2404,1.2283;-3.9065,-1.4105,.0993;-3.1471,.583,-1.8629;-.2873,.8524,-.7807;1.3274,-1.5923,-1.4256;1.4136,1.8889,1.4865;1.1317,.2677,-.1047;3.0275,-1.077,.2475;3.0742,.1207,1.209;4.237,-1.1633,-.6964;4.3028,1.0253,1.0057;1.7643,-.8937,-.5519;1.8114,.8969,.9383;4.5355,.1884,-1.2713;4.5627,1.2387,-.4548;-1.5868,.0255,.253;-2.5552,-.642,-.7276;2.925,-2.0152,.7977;3.0369,-.2067,2.2499;4.0526,-1.9069,-1.4705;5.09,-1.528,-.1163;5.1591,.5302,1.4729;4.1655,1.965,1.5392;4.7161,.2898,-2.3343;4.7673,2.2374,-.8209;-2.0184,-1.3993,-1.297; 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 1448 GEPOL Volume 2345.5952 GEPOL Surface-area 1137.8205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2830.79242135 2174.17317531 -5004.96559667 -8227.65286843 3222.68727176 -0.02952109 -5655.88554124 2825.09311989 2.00201739 88.000029007325 88.000029007325 176.000058014650 -159.724617928801 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 -2766.0978 -2765.8343 -2765.7820 -2765.7164 -2422.2938 -523.6618 -523.6567 -394.8703 -284.7298 -283.8285 -283.4552 -283.4544 -280.4302 -280.4250 -279.8196 -279.8082 -279.5727 -279.5481 -261.3740 -261.1107 -261.0620 -260.9934 -220.7271 -200.2267 -199.9591 -199.9573 -199.9566 -199.9133 -199.8418 -199.7042 -199.6936 -199.6493 -199.6438 -199.5830 -199.5778 -165.1041 -164.9616 -164.7427 -33.1410 -32.5515 -30.1810 -29.5290 -27.8096 -26.8488 -26.3895 -26.0584 -24.9889 -23.9784 -23.6977 -22.4658 -21.5186 -20.5975 -19.9101 -19.4877 -18.1181 -17.3934 -17.2211 -17.1063 -16.9346 -16.4000 -16.2188 -15.6965 -15.5971 -15.2395 -14.9542 -14.7818 -14.5522 -14.2039 -13.9908 -13.5559 -13.3336 -13.2200 -12.8360 -12.5462 -12.3602 -12.1351 -12.0135 -11.9307 -11.6905 -11.5284 -11.3017 -11.1720 -11.1342 -10.9668 -10.7894 -10.3453 -9.9862 -9.3617 0.8805 1.2212 1.3581 1.5928 2.0613 2.2524 2.6429 3.1850 3.4703 3.6104 4.0980 4.3310 4.4688 4.6003 4.8628 5.1263 5.1558 5.3760 5.7392 6.1126 6.2845 6.3426 6.3773 6.8359 6.9852 7.1868 7.2467 7.4186 7.6351 7.8192 8.0566 8.2771 8.3942 8.5486 8.7005 8.7442 8.9833 9.1098 9.1566 9.2758 9.3454 9.4686 9.5994 9.8222 10.0929 10.2041 10.2897 10.4425 10.5266 10.5802 10.7682 10.8721 11.1022 11.2581 11.4037 11.4858 11.5814 11.7899 11.9641 12.0417 12.1908 12.2527 12.3915 12.5784 12.5991 12.6849 12.7199 12.8222 13.1168 13.3427 13.4044 13.5070 13.5738 13.7095 13.8430 14.0768 14.1487 14.2735 14.3462 14.4269 14.4651 14.6266 14.8016 14.8737 15.2321 15.2943 15.4209 15.7026 15.7155 15.8603 16.0229 16.3398 16.4572 16.8046 16.8956 17.1436 17.4897 17.7473 18.0605 18.2219 18.4614 18.5593 18.7718 18.9111 19.2198 19.2694 19.3949 19.7825 19.9349 20.0947 20.1889 20.4620 20.6379 20.8144 21.0200 21.2849 21.7156 21.8098 22.0476 22.2045 22.3486 22.6030 23.0412 23.1607 23.3045 23.6380 23.8570 23.9036 24.4768 24.7079 24.9042 25.0541 25.1511 25.5524 25.7905 26.0823 26.1796 26.3948 26.9903 27.1686 27.5682 27.7968 27.9590 28.1635 28.5137 28.6917 29.0406 29.1360 29.2220 29.5532 29.6955 29.9274 30.3989 30.4782 30.6343 30.7138 31.0542 31.1259 31.3274 31.4759 31.7862 31.9382 32.0502 32.2870 32.4163 32.5679 32.5991 32.9305 33.3495 33.4839 34.0103 34.1076 34.2239 34.4388 34.7048 34.7623 35.0268 35.7032 35.9321 36.2064 36.7280 36.9161 36.9557 37.1040 37.3309 38.0626 38.2287 38.3952 38.5426 38.8915 39.2857 39.3374 39.5444 39.9747 40.3544 40.4517 40.6546 40.9821 41.1697 41.6153 42.0075 42.2995 42.4918 42.6259 43.0041 43.1052 43.5113 43.7831 43.9040 44.1299 44.4332 44.9360 44.9962 45.2446 45.6815 45.8386 45.8974 46.2523 46.6278 47.0601 47.2252 47.3015 47.5671 47.9401 48.3025 48.4797 48.6273 48.7874 48.9723 49.1939 49.3044 49.6035 49.7222 49.8885 50.2700 50.3507 50.4487 50.6350 50.8295 51.0726 51.2029 51.3808 51.5998 51.7833 51.8760 52.0797 52.3719 52.4478 52.5869 52.7661 52.8891 53.1297 53.4199 53.5073 53.6312 53.9269 54.1251 54.2141 54.6403 54.7215 54.9467 55.2224 55.3598 55.6529 55.9532 56.2138 56.4131 56.5894 56.8271 57.1541 57.6800 57.7436 58.0208 58.2481 58.3553 58.7025 58.7578 58.8712 58.9559 59.0944 59.2009 59.2459 59.3071 59.5965 59.7519 59.9120 60.1136 60.4130 60.5850 60.7702 61.1644 61.3199 61.6663 61.7809 62.2134 62.3663 62.4709 62.8796 62.9406 63.4256 63.5460 63.6721 63.8195 64.1047 64.1825 64.5828 64.6390 64.9177 65.3622 65.5969 65.9426 66.0255 66.1627 66.4185 66.4636 66.5503 66.6951 67.0262 67.2427 67.7361 68.0641 68.7588 68.9130 69.1544 69.4931 69.8546 70.1689 70.5856 70.8425 70.9025 71.4278 71.5909 72.7510 72.8305 73.1590 73.8340 73.8631 74.0482 74.3828 75.1627 75.4872 75.9095 76.0517 76.6938 77.0685 77.1607 77.9481 78.0294 78.3731 78.5697 78.8333 79.0642 79.2902 79.4426 79.6752 80.3075 80.8946 81.0946 81.2171 81.4584 81.7036 81.8288 82.1165 82.4458 82.8181 83.0231 83.2007 83.4102 83.7530 84.3069 84.4883 84.9917 85.3694 85.5091 85.8127 85.9886 86.3302 86.6576 86.9184 87.0225 87.5612 87.6235 87.9697 88.5239 88.6284 89.1129 89.1611 89.4192 89.7685 90.1463 90.2264 90.4756 90.6450 90.8361 91.2398 91.5005 91.7579 92.1257 92.1731 92.6136 92.7376 92.9308 93.0813 93.3394 93.3641 93.6584 93.9389 94.0081 94.1858 94.3979 95.0349 95.2899 95.9526 96.0303 96.1704 96.3051 96.4449 96.7516 97.0534 97.3534 97.6807 97.7825 98.1122 98.4982 98.8114 98.9336 99.1771 99.5383 99.9072 99.9544 100.7496 100.8631 101.3068 101.6309 101.9780 102.2687 102.5373 102.7168 103.1723 103.6577 104.0848 104.0941 104.3376 104.4967 104.6316 105.1534 105.6068 105.7481 106.2656 106.7797 107.3429 107.6738 107.9711 108.2827 108.5404 108.6977 109.0683 109.2725 109.4293 109.7291 110.0000 110.2809 110.9453 111.0749 111.5121 111.5865 111.9161 112.0606 112.3400 112.8297 112.8847 112.9542 113.3405 113.8147 114.0976 114.1541 114.5019 114.6441 115.0918 116.3237 116.3859 116.8621 117.1666 117.6412 117.8228 118.1217 118.1470 118.3086 119.0181 119.3841 119.9856 120.3027 120.9176 121.0681 121.6807 121.8102 121.8978 122.7744 123.1021 123.4674 123.6458 123.7285 124.1139 124.6800 126.3528 126.7972 127.1081 127.4203 127.6583 128.0051 128.9668 129.8963 130.0852 130.2656 130.3685 131.1937 132.0392 132.4854 132.6441 133.4761 133.6939 133.9239 134.8975 135.1499 135.6660 135.9160 136.1086 136.3756 136.6845 137.3450 137.5285 137.6989 138.2503 139.0547 139.3076 139.8719 140.2417 140.5450 140.6007 140.9864 141.7869 142.6549 143.4262 143.6115 144.4025 144.5522 145.3243 145.4471 145.8964 146.4602 146.5966 147.5285 147.9136 148.7625 149.4407 149.8630 150.7728 151.2984 151.3527 152.2839 152.6840 152.8901 153.8398 155.1385 155.3164 156.3751 157.0740 157.5315 157.8609 158.2072 160.4011 160.5561 161.2200 162.3452 162.9568 165.8116 171.1933 171.9012 172.1211 175.6479 176.0600 177.1929 179.0273 180.6540 180.8941 185.6349 186.8594 187.6170 188.5089 188.7563 189.0971 190.2285 190.7551 194.3962 194.9906 195.8526 196.6741 202.7094 220.6540 221.2483 221.4579 221.6225 222.2365 222.6152 223.4164 223.9266 224.1389 224.7258 224.7945 225.1603 225.3605 225.7008 226.1777 226.9176 227.4248 227.5391 228.5678 229.1581 248.2365 255.9522 261.9322 294.7332 294.9774 295.3411 295.8487 296.2873 296.4471 297.5577 298.6959 309.3706 309.8269 310.8380 313.7417 542.7243 601.7034 614.2840 621.4764 630.5885 635.4497 636.2218 638.5585 641.4848 645.7006 647.4164 690.8487 693.6020 704.4260 704.9320 893.3321 1198.8976 1199.4351 -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 -0.038656 -0.047673 -0.066171 -0.070051 0.052424 -0.412788 -0.414451 -0.100031 0.099411 0.059101 -0.101766 -0.089528 0.186276 0.227825 -0.212478 -0.226643 0.090924 -0.024490 0.106758 0.104913 0.096498 0.103582 0.104025 0.097822 0.146103 0.146724 0.182340 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 17.0387 17.0477 17.0662 17.0701 15.9476 8.4128 8.4145 7.1000 5.9006 5.9409 6.1018 6.0895 5.8137 5.7722 6.2125 6.2266 5.9091 6.0245 0.8932 0.8951 0.9035 0.8964 0.8960 0.9022 0.8539 0.8533 0.8177 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 -0.0387 -0.0477 -0.0662 -0.0701 0.0524 -0.4128 -0.4145 -0.1000 0.0994 0.0591 -0.1018 -0.0895 0.1863 0.2278 -0.2125 -0.2266 0.0909 -0.0245 0.1068 0.1049 0.0965 0.1036 0.1040 0.0978 0.1461 0.1467 0.1823 1.2783 1.2601 1.2257 1.2261 2.2965 2.0894 2.0923 3.1176 3.8364 3.8817 3.9615 3.9495 4.1933 4.1687 3.8162 3.8344 4.2749 4.2736 1.0237 1.0241 1.0214 1.0038 1.0032 1.0203 0.9959 0.9955 1.0059 1.2783 1.2601 1.2257 1.2261 2.2965 2.0894 2.0923 3.1176 3.8364 3.8817 3.9615 3.9495 4.1933 4.1687 3.8162 3.8344 4.2749 4.2736 1.0237 1.0241 1.0214 1.0038 1.0032 1.0203 0.9959 0.9955 1.0059 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0970 1.1353 1.1228 1.0720 1.0213 0.9628 2.0192 2.0199 1.0478 1.0483 0.9827 0.9118 0.9428 0.9471 0.9109 0.9493 0.9531 0.9602 1.0025 0.9856 0.9628 0.9851 1.0010 1.8412 0.9886 0.9880 0.9652 0.9735 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 -0.015450735 -2830.807872087301 43.98606 -41.69653 2.28953 -0.88217 -0.27891 -1.16108 -1.00111 1.39047 0.38936 2.59647 6.59970