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 27 28 29 30 31 Cl Cl Cl S O N 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 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7448,-1.4862,.9818;-3.4306,1.4357,1.8237;-2.4224,2.4172,-.6903;-.0856,.2465,-1.659;.3623,-1.5378,.2051;2.2109,-.3986,-.4606;2.825,.6058,-1.3395;3.0577,-.9572,.6119;4.0556,.0577,-2.049;3.1157,1.8984,-.5911;3.3009,-2.4523,.4618;2.5851,-.5739,2.0089;.9069,-.7012,-.4938;-1.7087,-.5029,-1.3602;-2.3464,-.1652,-.0466;-2.6879,1.0672,.3286;2.109,.8346,-2.1295;4.0231,-.4711,.4781;3.8262,-.8562,-2.5965;4.4079,.7966,-2.7689;4.8819,-.1459,-1.3673;3.8569,1.7569,.1971;2.2098,2.3054,-.1408;3.5104,2.6447,-1.2813;2.4081,-3.0447,.6547;3.6648,-2.6936,-.5373;4.0649,-2.7651,1.1748;1.6824,-1.0992,2.3143;2.401,.4986,2.0819;3.3679,-.8214,2.7267;-1.6416,-1.5802,-1.4875;-2.3285,-.1274,-2.1775; 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 968 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 764 ENuc 1722.4267565928 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 8.846e-05 Time for diagonalization 0.219 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.338 sec 17 17 17 16 8 7 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 1 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7448,-1.4862,.9818;-3.4306,1.4357,1.8237;-2.4224,2.4172,-.6903;-.0856,.2465,-1.659;.3623,-1.5378,.2051;2.2109,-.3986,-.4606;2.825,.6058,-1.3395;3.0577,-.9572,.6119;4.0556,.0577,-2.049;3.1157,1.8984,-.5911;3.3009,-2.4523,.4618;2.5851,-.5739,2.0089;.9069,-.7012,-.4938;-1.7087,-.5029,-1.3602;-2.3464,-.1652,-.0466;-2.6879,1.0672,.3286;2.109,.8346,-2.1295;4.0231,-.4711,.4781;3.8262,-.8562,-2.5965;4.4079,.7966,-2.7689;4.8819,-.1459,-1.3673;3.8569,1.7569,.1971;2.2098,2.3054,-.1408;3.5104,2.6447,-1.2813;2.4081,-3.0447,.6547;3.6648,-2.6936,-.5373;4.0649,-2.7651,1.1748;1.6824,-1.0992,2.3143;2.401,.4986,2.0819;3.3679,-.8214,2.7267;-1.6416,-1.5802,-1.4875;-2.3285,-.1274,-2.1775; 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" 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7448,-1.4862,.9818;-3.4306,1.4357,1.8237;-2.4224,2.4172,-.6903;-.0856,.2465,-1.659;.3623,-1.5378,.2051;2.2109,-.3986,-.4606;2.825,.6058,-1.3395;3.0577,-.9572,.6119;4.0556,.0577,-2.049;3.1157,1.8984,-.5911;3.3009,-2.4523,.4618;2.5851,-.5739,2.0089;.9069,-.7012,-.4938;-1.7087,-.5029,-1.3602;-2.3464,-.1652,-.0466;-2.6879,1.0672,.3286;2.109,.8346,-2.1295;4.0231,-.4711,.4781;3.8262,-.8562,-2.5965;4.4079,.7966,-2.7689;4.8819,-.1459,-1.3673;3.8569,1.7569,.1971;2.2098,2.3054,-.1408;3.5104,2.6447,-1.2813;2.4081,-3.0447,.6547;3.6648,-2.6936,-.5373;4.0649,-2.7651,1.1748;1.6824,-1.0992,2.3143;2.401,.4986,2.0819;3.3679,-.8214,2.7267;-1.6416,-1.5802,-1.4875;-2.3285,-.1274,-2.1775; 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 1817 GEPOL Volume 2294.4992 GEPOL Surface-area 1192.5242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2299.56612629 1722.42675659 -4021.99288288 -6592.65250346 2570.65962057 -0.02047132 -4594.12078681 2294.55466052 2.00218407 78.999794690997 78.999794690997 157.999589381994 -134.008082365295 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8694 -2765.8393 -2765.5568 -2420.7748 -522.7231 -393.3491 -283.1727 -283.0612 -282.0990 -280.9940 -280.7862 -280.6425 -279.1772 -279.1586 -279.0750 -279.0735 -261.1354 -261.1055 -260.8242 -219.3076 -199.9818 -199.9521 -199.7295 -199.7207 -199.7006 -199.6894 -199.6664 -199.4252 -199.4073 -163.6326 -163.5158 -163.3928 -31.9972 -29.0478 -28.9687 -27.1965 -26.3182 -25.2231 -24.7580 -24.1536 -23.0367 -21.9083 -21.6143 -21.5016 -19.9240 -19.5873 -17.9052 -17.0742 -16.8440 -16.3948 -16.1132 -15.6930 -15.4163 -14.9477 -14.7778 -14.6536 -14.3995 -14.1184 -13.7385 -13.6660 -13.6021 -13.3356 -12.9184 -12.8385 -12.7485 -12.3434 -12.3027 -12.2746 -12.1699 -11.8618 -11.8419 -11.7721 -11.5763 -11.3310 -10.9867 -9.6989 -9.6851 -9.1788 -8.9748 1.1512 2.2016 2.4085 2.5798 2.8955 3.1951 3.8836 4.0344 4.1647 4.2279 4.5402 4.7221 4.9138 5.0139 5.1366 5.3250 5.3929 5.5080 5.8273 5.9302 6.0062 6.1957 6.4197 6.4837 6.6448 6.7277 6.8856 7.0639 7.1611 7.3691 7.5860 7.7112 7.8308 8.1578 8.3019 8.3592 8.5192 8.5955 8.8125 9.0929 9.1524 9.4913 9.6979 9.7518 9.9623 10.0691 10.2893 10.3968 10.5897 10.6482 10.6808 10.7515 10.8033 10.9444 11.1773 11.3243 11.5641 11.6585 11.7351 11.8549 11.9614 12.2036 12.3607 12.4821 12.7556 12.8487 13.1280 13.1867 13.3255 13.4073 13.5619 13.6175 13.8456 14.0387 14.1960 14.2340 14.3446 14.4770 14.5330 14.5465 14.6766 14.8002 14.9548 15.0855 15.1175 15.1872 15.3428 15.4694 15.6312 15.7289 15.8187 16.0815 16.1827 16.4948 16.5767 16.7396 17.0324 17.0934 17.3401 17.4242 17.4424 17.8371 17.9783 18.3484 18.4831 18.6033 18.7678 18.9013 19.0800 19.3904 19.7639 19.7786 20.0927 20.1347 20.4173 20.8237 20.9012 21.3220 21.3855 21.5290 22.0897 22.1297 22.4444 22.5974 23.0571 23.4491 23.6059 23.6796 23.9350 24.0140 24.4409 24.6824 24.9951 25.0408 25.3317 25.5620 25.7022 25.8243 26.0780 26.7034 26.8596 27.0961 27.1836 27.3917 27.5795 27.9459 28.1350 28.5252 28.6794 28.8360 29.1557 29.4554 29.5816 29.6256 29.7113 29.8556 30.1294 30.2777 30.4104 30.5853 30.9363 30.9762 31.3187 31.4252 31.8244 31.9680 32.2630 32.6575 32.7323 32.9721 33.0103 33.1490 33.6174 33.7314 34.0181 34.1071 34.1930 34.3587 34.5177 34.8120 34.9313 35.1019 35.5492 35.8934 36.0726 36.4184 36.7626 36.8586 37.3797 37.5842 37.9887 38.1066 38.2802 38.3553 38.4768 38.7877 38.8369 39.0950 39.3581 39.4305 39.9555 40.3238 40.3608 41.0239 41.4408 41.4601 41.7229 42.1675 42.3489 42.4979 42.5563 42.6277 42.8492 43.0944 43.3190 43.6282 43.7974 43.9377 44.1309 44.3584 44.4500 44.6312 44.6825 44.9398 44.9859 45.2777 45.6553 45.6625 45.8520 45.9689 46.0669 46.3887 46.6526 46.7091 47.0683 47.1574 47.5157 47.9449 48.0769 48.1352 48.2807 48.7704 48.8986 49.0943 49.4014 49.6665 49.7824 50.0273 50.2880 50.3217 50.3652 50.6076 50.7778 50.8085 51.1613 51.5539 51.7166 51.8936 52.0050 52.3102 52.5209 52.9047 53.1607 53.5194 53.5837 53.7296 54.0030 54.3869 54.6195 54.9588 55.1387 55.3949 55.5792 55.6354 56.0937 56.4852 56.7885 57.1789 57.3232 57.5339 57.8313 58.0552 58.2950 58.5996 58.6091 58.9345 59.0357 59.2011 59.5019 59.5942 59.8438 59.9062 60.1353 60.2005 60.5063 60.8539 61.1609 61.4119 61.6438 61.7928 61.9736 62.2564 62.6448 62.9896 63.2321 63.3891 63.6404 63.8504 63.9263 64.0470 64.2569 64.4129 64.8759 65.2134 65.3783 65.4780 65.7050 66.1464 66.3791 66.8483 67.2547 67.3924 67.7497 68.5659 68.6630 69.7367 70.0349 70.2012 70.5019 70.6550 70.9064 71.5951 71.7389 72.1978 72.6202 72.7299 73.1335 73.3996 73.8298 74.2948 74.8376 74.8795 75.0349 75.2172 75.5708 75.9724 76.3504 76.7867 77.1913 77.6230 78.2114 78.2624 78.6390 78.7030 79.0745 79.2906 79.4652 79.6213 79.7589 80.1481 80.1846 80.3576 80.7601 81.0690 81.2788 81.5122 81.9390 82.2372 82.4343 82.8144 82.9952 83.2511 83.3801 83.5461 84.0438 84.1815 84.3343 84.7544 85.0562 85.3128 85.4536 85.5285 85.6762 85.9437 85.9891 86.4748 86.5758 87.0532 87.1166 87.3782 87.6404 87.7617 87.9250 88.1273 88.5893 88.7798 88.8959 89.0463 89.1760 89.2909 89.5802 89.8706 90.1228 90.2721 90.4797 90.5576 90.9294 91.0730 91.5974 91.9396 92.2455 92.3503 92.4520 92.8135 92.9557 93.4007 93.4526 93.8061 93.8902 94.1618 94.6180 94.8224 94.9278 95.1559 95.4608 95.6354 95.9644 96.0295 96.0697 96.2763 96.5386 96.7728 97.1559 97.2953 97.6275 97.7133 97.8938 98.4422 98.6192 98.7640 98.9817 99.2222 99.3989 99.7765 99.8525 100.1377 100.5201 100.6232 100.9771 101.0571 101.4450 101.5389 101.9704 102.5070 102.6734 102.8233 103.3814 103.5101 103.6021 103.9405 104.3253 104.5949 104.6461 104.9392 105.1513 105.2551 105.6854 106.3555 106.4957 106.9205 107.5143 107.6089 107.8863 107.9650 108.8609 109.0757 109.1745 109.3254 109.6049 110.2732 110.3561 110.5375 110.6980 111.0981 111.5018 111.5795 111.6767 112.3861 112.6025 112.7459 112.8893 113.0113 113.2975 113.6090 113.7834 114.0525 114.2641 114.4728 114.6591 114.9126 115.1054 115.2116 115.4111 115.7689 116.0590 116.1128 116.2144 116.4213 116.7775 116.8333 117.2566 117.3506 117.5685 117.9980 118.6342 118.8637 119.1580 119.4939 119.7764 119.9048 120.2211 120.7772 120.9491 121.1198 121.5439 121.5965 121.9407 121.9889 122.7242 123.2266 123.4958 123.6943 124.1786 124.5745 124.6527 125.0279 125.7468 126.4235 126.8335 127.2011 127.8628 128.5544 128.7897 129.3343 129.7756 130.2217 130.3533 131.3788 131.7370 131.8422 131.9693 132.2707 132.4391 132.5986 132.8221 132.9554 133.4509 133.7112 133.8263 134.3936 134.6800 135.2225 136.3082 136.9560 137.0605 137.0889 137.9108 138.4266 138.6411 139.1619 140.6268 141.1570 141.9793 142.2402 142.4217 142.8151 143.3795 144.3146 144.7448 145.1743 145.5225 145.7203 145.9718 146.2924 146.3439 146.6432 146.8747 147.3694 148.0227 148.3491 148.5883 148.8361 148.8942 149.1707 149.3578 149.6336 149.9262 150.3130 150.4179 150.9018 151.3541 151.4949 152.2875 152.4107 153.0507 153.3300 153.6331 154.2976 154.5877 155.2679 155.4324 156.1083 156.4280 156.6468 157.1721 157.7738 157.8396 158.1163 158.2376 158.5148 159.6793 160.2875 160.7565 161.0800 161.8406 162.3582 164.7155 167.0705 169.5227 171.9766 177.2435 178.4918 180.8113 184.0717 187.3987 188.8489 189.5380 190.0259 193.0932 195.5279 198.4013 200.9027 221.0312 221.2216 221.9742 222.0518 222.5115 222.7504 223.1988 223.4588 224.3548 225.1480 225.7620 227.0660 227.4449 228.5066 229.8465 247.6610 258.3035 262.8600 294.2461 294.6799 295.4361 295.7271 297.1065 297.6730 307.9719 311.5637 314.2028 543.3811 602.1452 622.1020 633.6512 635.2593 635.9879 638.3790 646.1385 646.4771 649.6869 650.0492 696.5940 707.4358 713.2119 906.4327 1200.1478 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 Cl Cl Cl S O N 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 -0.059107 -0.033142 -0.029770 -0.112901 -0.525793 -0.091369 0.048711 0.069804 -0.270593 -0.272988 -0.282517 -0.290210 0.321455 -0.084651 0.000106 0.007512 0.077193 0.085516 0.095509 0.102985 0.093421 0.093942 0.092375 0.102559 0.090741 0.096552 0.100691 0.091323 0.099561 0.103595 0.118038 0.161455 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 Cl Cl Cl S O N 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 17.0591 17.0331 17.0298 16.1129 8.5258 7.0914 5.9513 5.9302 6.2706 6.2730 6.2825 6.2902 5.6785 6.0847 5.9999 5.9925 0.9228 0.9145 0.9045 0.8970 0.9066 0.9061 0.9076 0.8974 0.9093 0.9034 0.8993 0.9087 0.9004 0.8964 0.8820 0.8385 17.0000 17.0000 17.0000 16.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0591 -0.0331 -0.0298 -0.1129 -0.5258 -0.0914 0.0487 0.0698 -0.2706 -0.2730 -0.2825 -0.2902 0.3215 -0.0847 0.0001 0.0075 0.0772 0.0855 0.0955 0.1030 0.0934 0.0939 0.0924 0.1026 0.0907 0.0966 0.1007 0.0913 0.0996 0.1036 0.1180 0.1615 1.2636 1.2910 1.2993 2.3455 1.9779 3.1535 3.9235 3.8440 3.9089 3.9245 3.9114 3.9063 4.2488 3.8937 3.8633 4.2221 1.0083 0.9947 1.0103 1.0044 1.0031 1.0006 1.0106 1.0069 1.0180 1.0036 1.0027 1.0193 1.0014 1.0024 1.0443 0.9969 1.2636 1.2910 1.2993 2.3455 1.9779 3.1535 3.9235 3.8440 3.9089 3.9245 3.9114 3.9063 4.2488 3.8937 3.8633 4.2221 1.0083 0.9947 1.0103 1.0044 1.0031 1.0006 1.0106 1.0069 1.0180 1.0036 1.0027 1.0193 1.0014 1.0024 1.0443 0.9969 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1539 1.2089 1.1942 1.1404 0.9877 1.7476 0.9200 0.8443 1.3391 0.9441 0.9609 0.9888 0.9437 0.9389 1.0113 0.9983 0.9901 0.9802 0.9811 0.9869 0.9935 0.9923 0.9899 0.9926 0.9927 0.9913 0.9917 0.9145 1.0054 0.9628 1.7641 0 14 1 15 2 15 3 12 3 13 4 12 5 6 5 7 5 12 6 8 6 9 6 16 7 10 7 11 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 27 11 28 11 29 13 14 13 30 13 31 14 15 -0.016977245 -2299.583103536743 53.92441 -52.07046 1.85395 -8.98301 9.69222 0.70921 -6.77547 5.64408 -1.13139 2.28476 5.80740