Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl P O O O O 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 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.5037,-1.576,2.4004;3.0355,1.5023,-2.3524;4.4939,-.9902,-1.1109;-2.4057,2.541,2.287;-2.1298,-.8074,-.4838;-1.8574,.01,.8901;-3.6902,-1.0454,-.381;-1.9969,.3469,-1.556;-1.2956,-2.0095,-.6773;.5326,.3708,.5308;-.7692,.8248,1.0555;1.1919,-.7339,1.0659;1.1208,1.0489,-.5274;2.3408,.6406,-1.0399;2.4092,-1.1529,.5652;2.982,-.4644,-.4938;-.8953,1.9763,1.6995;-4.2236,-2.1442,.3773;-1.5063,.0966,-2.8834;.614,1.902,-.9576;2.9167,-2.0062,.9932;-.0441,2.6108,1.9006;-4.1155,-1.9617,1.4461;-3.7362,-3.0821,.1141;-5.2793,-2.2085,.1296;-2.2556,-.4275,-3.4756;-.5813,-.4785,-2.8648;-1.3121,1.0696,-3.3264; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2287.3355162932 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 6.835e-06 Time for diagonalization 0.220 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.340 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.5037,-1.576,2.4004;3.0355,1.5023,-2.3524;4.4939,-.9902,-1.1109;-2.4057,2.541,2.287;-2.1298,-.8074,-.4838;-1.8574,.01,.8901;-3.6902,-1.0454,-.381;-1.9969,.3469,-1.556;-1.2956,-2.0095,-.6773;.5326,.3708,.5308;-.7692,.8248,1.0555;1.1919,-.7339,1.0659;1.1208,1.0489,-.5274;2.3408,.6406,-1.0399;2.4092,-1.1529,.5652;2.982,-.4644,-.4938;-.8953,1.9763,1.6995;-4.2236,-2.1442,.3773;-1.5063,.0966,-2.8834;.614,1.902,-.9576;2.9167,-2.0062,.9932;-.0441,2.6108,1.9006;-4.1155,-1.9617,1.4461;-3.7362,-3.0821,.1141;-5.2793,-2.2085,.1296;-2.2556,-.4275,-3.4756;-.5813,-.4785,-2.8648;-1.3121,1.0696,-3.3264; 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" 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.5037,-1.576,2.4004;3.0355,1.5023,-2.3524;4.4939,-.9902,-1.1109;-2.4057,2.541,2.287;-2.1298,-.8074,-.4838;-1.8574,.01,.8901;-3.6902,-1.0454,-.381;-1.9969,.3469,-1.556;-1.2956,-2.0095,-.6773;.5326,.3708,.5308;-.7692,.8248,1.0555;1.1919,-.7339,1.0659;1.1208,1.0489,-.5274;2.3408,.6406,-1.0399;2.4092,-1.1529,.5652;2.982,-.4644,-.4938;-.8953,1.9763,1.6995;-4.2236,-2.1442,.3773;-1.5063,.0966,-2.8834;.614,1.902,-.9576;2.9167,-2.0062,.9932;-.0441,2.6108,1.9006;-4.1155,-1.9617,1.4461;-3.7362,-3.0821,.1141;-5.2793,-2.2085,.1296;-2.2556,-.4275,-3.4756;-.5813,-.4785,-2.8648;-1.3121,1.0696,-3.3264; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.5200 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 1643 GEPOL Volume 2446.4536 GEPOL Surface-area 1313.6868 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2869.75057193 2287.33551629 -5157.08608822 -8508.90731044 3351.82122222 -0.02922279 -5733.24710254 2863.49653062 2.00218406 91.999977969615 91.999977969615 183.999955939229 -165.284061067430 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6725 -2765.6328 -2765.6045 -2765.4615 -2103.4944 -525.0711 -524.6840 -524.6408 -522.9190 -282.2413 -282.1672 -282.0665 -282.0258 -281.3278 -281.0861 -281.0707 -280.9505 -280.6486 -280.6168 -260.9435 -260.9025 -260.8768 -260.7242 -199.7839 -199.7432 -199.7153 -199.5622 -199.5440 -199.5284 -199.5019 -199.4887 -199.4762 -199.4648 -199.3281 -199.3115 -184.6967 -134.4634 -134.4332 -134.3814 -33.8488 -32.3312 -31.8679 -30.0289 -28.8659 -27.8000 -27.2415 -26.9809 -26.0551 -24.8375 -23.6556 -23.2157 -22.7773 -22.1550 -20.7215 -20.2007 -19.8499 -18.2718 -17.8699 -17.3939 -17.1825 -16.5296 -16.5024 -16.0702 -15.9693 -15.5019 -15.3970 -15.1280 -15.0595 -14.9730 -14.8451 -14.6423 -14.3924 -13.9983 -13.4477 -13.3489 -13.0184 -12.7358 -12.6452 -12.5313 -12.3927 -12.0079 -11.9131 -11.6877 -11.5246 -11.4999 -11.4240 -11.3422 -11.2531 -11.1439 -9.9069 -9.4100 -9.0215 0.5064 0.8893 1.9245 2.2337 3.0391 3.2677 3.4123 3.8789 3.9590 4.1087 4.2214 4.4196 4.7068 4.8312 5.0545 5.3538 5.4073 5.4414 5.6612 5.8301 5.9237 6.1269 6.2254 6.5666 6.6635 6.8828 7.2481 7.4297 7.4484 7.6344 7.7304 7.9127 7.9764 8.1228 8.1749 8.4058 8.4504 8.5531 8.7276 9.0970 9.2020 9.3327 9.5504 9.6563 9.9310 10.0097 10.2006 10.2118 10.4030 10.4881 10.6529 10.9045 10.9878 11.0848 11.2942 11.4587 11.4677 11.6729 11.7399 11.8263 11.8456 11.9826 12.0735 12.1715 12.3049 12.5202 12.6535 12.7491 12.9734 13.0718 13.2071 13.4360 13.5078 13.6438 13.8371 13.9097 13.9921 14.1257 14.3274 14.4346 14.5918 14.6296 14.8135 14.8263 15.0084 15.0803 15.1601 15.4305 15.5642 15.7082 16.0139 16.1790 16.2408 16.4114 16.6034 17.0976 17.2569 17.3781 17.5135 17.7219 17.9761 18.1847 18.4171 18.5978 18.6363 18.7923 19.0333 19.1066 19.3818 19.5485 19.6824 19.9422 19.9581 20.2478 20.5360 20.6971 20.9489 21.1952 21.3129 21.5323 21.8275 21.9764 22.1388 22.2109 22.4354 22.5902 22.7881 23.0564 23.2173 23.4573 23.7935 23.8874 24.1182 24.2491 24.3930 24.5576 24.8829 24.9664 25.4727 25.6591 25.7843 25.9919 26.3002 26.3970 26.6632 26.9231 27.0828 27.3249 27.7399 27.8128 28.0736 28.1271 28.2458 28.4153 28.8373 29.1900 29.2774 29.5118 29.6600 29.8009 29.9110 30.1271 30.3779 30.5609 30.6706 31.0900 31.2991 31.6065 31.8269 31.9330 32.1375 32.3982 32.5290 32.8233 32.9048 33.1871 33.2947 33.7579 34.1563 34.1699 34.4992 34.6863 35.3141 35.3661 35.8409 35.9876 36.2709 36.3778 36.6695 36.8569 37.2669 37.5251 37.9292 38.1192 38.2232 38.3336 38.7804 38.9319 39.0672 39.4721 39.6166 39.6873 40.2384 40.5374 40.6785 40.8358 40.9882 41.3508 41.6995 41.9614 42.0031 42.1974 42.3381 42.7065 43.1815 43.3005 43.4116 43.4744 43.9007 43.9521 44.2846 44.6067 44.6219 45.0057 45.2611 45.4327 45.8472 45.8844 46.5242 46.7334 47.1992 47.4865 47.5833 47.6859 48.0051 48.3263 48.6528 48.8987 49.5421 49.7190 49.9291 50.1366 50.2749 50.4160 50.7289 50.8351 50.9737 51.0734 51.1861 51.2988 51.4387 51.7342 51.8879 52.0307 52.1178 52.2972 52.4908 52.6290 52.7565 52.8132 53.0638 53.1666 53.3341 53.6999 53.8074 54.0036 54.0397 54.3177 54.6271 54.9905 55.0717 55.3550 56.0285 56.3505 56.5922 56.9099 57.2334 57.2904 57.8409 57.9089 57.9741 58.3895 58.5144 58.7361 58.8690 59.0155 59.0525 59.2612 59.3958 59.5264 59.7442 59.7597 59.8779 60.0205 60.2565 60.5396 61.2141 61.3617 61.5406 61.6840 61.8699 62.0329 62.1056 62.3222 62.4070 62.6428 62.8851 63.0566 63.1910 63.3497 63.4449 63.6461 63.9422 64.0408 64.1323 64.1859 64.2303 64.4579 64.4952 64.7393 64.8692 65.0477 65.4180 65.4953 66.1102 66.1523 66.5152 66.8560 66.9071 67.4189 67.8055 68.1418 68.3070 68.9778 69.1016 69.2697 69.8849 70.1468 70.3322 70.7425 71.3635 71.8392 72.1752 72.3212 72.6946 73.2049 73.5245 73.9707 75.2901 75.5105 75.8730 76.0413 76.4247 77.3426 77.3818 77.7494 77.9903 78.2271 78.7111 78.7833 79.0232 79.2207 79.7449 80.0249 80.1892 80.4281 80.6594 80.6983 80.8679 81.0906 81.2443 81.5666 81.7091 81.7685 82.0364 82.0721 82.3661 82.5863 82.7420 83.1406 83.2638 83.4791 83.5164 83.6926 84.1080 84.2132 84.3875 84.5837 84.8318 84.8712 85.0187 85.4184 85.5824 85.8996 86.2341 86.6400 86.8350 86.9644 87.1189 87.4175 87.5191 88.1300 88.5044 88.6581 88.9682 89.3278 89.3938 89.6622 89.9359 90.0805 90.3657 90.9458 91.2816 91.2890 91.6379 91.9975 92.2894 92.6439 92.6953 92.8972 93.0417 93.3286 93.4138 93.6184 93.8561 94.0117 94.2050 94.4366 94.9283 95.4351 95.6607 95.9941 96.3638 96.5848 96.6127 97.0188 97.1097 97.3372 97.5103 97.9688 98.2444 98.4635 98.5418 98.8184 99.1263 99.4281 99.8799 100.3930 100.6422 101.1900 101.2977 101.4114 101.5804 101.7038 102.0227 102.5299 102.7849 103.2916 103.6421 104.1297 104.2832 104.7460 105.0559 105.5269 105.8068 106.2570 106.6627 106.8818 107.1000 107.3709 107.4830 107.9580 108.3843 108.4153 108.7680 108.8808 109.2038 109.4585 110.8956 111.3372 111.5290 111.9391 112.0462 112.3344 112.5545 112.6886 112.8321 113.2596 113.4818 113.6918 114.2120 114.4505 114.5340 115.2679 115.6183 116.0132 116.5075 117.0019 117.0866 117.2170 117.3916 117.6381 117.8703 118.1885 118.4306 118.4983 118.9194 119.1706 120.1653 120.7890 121.8661 122.0244 122.7871 123.6458 123.7858 124.4439 124.7761 125.2429 125.6710 125.7932 126.3262 126.5089 126.5640 126.8334 127.7645 128.2628 129.5503 130.8615 131.4436 132.3646 132.5496 132.7061 133.5173 133.8147 134.7715 135.0965 136.4562 136.6169 136.8888 137.1349 137.4853 138.1400 138.5537 138.6849 138.8677 139.2356 139.4109 139.6991 140.2531 141.2638 141.5234 142.1581 142.5122 142.7293 143.3935 143.5128 143.9487 143.9888 145.2082 145.2439 145.8196 146.1671 146.2495 146.5560 147.1322 147.1826 147.8070 147.9587 148.3420 148.7311 148.9811 149.2397 150.1190 150.4020 151.6461 152.0558 152.4454 153.0736 153.4349 153.7237 154.5425 154.9146 155.0076 155.1848 155.5858 155.8234 156.4665 156.9955 160.7510 161.5152 161.7375 162.1909 163.3306 164.2304 166.1808 167.9208 168.5720 169.6838 170.4741 170.8296 174.7350 176.0812 176.5186 177.2702 179.0329 180.9401 182.6016 182.9239 183.7385 185.3476 185.6589 186.9639 189.7150 190.5009 190.7483 191.2751 192.4377 193.2424 197.1078 197.8127 199.8014 200.8764 202.2411 203.1950 221.0499 221.6826 221.6970 221.8982 222.2653 222.6668 222.7587 223.3605 223.6219 223.9301 224.0998 224.2934 225.6758 226.3479 227.6001 227.7156 228.4452 228.6472 229.4493 229.7638 231.3425 233.5036 238.3233 294.3156 294.8261 295.1523 295.3418 296.5390 296.9631 297.4600 299.0422 310.5974 311.4013 313.2960 314.3722 469.6462 606.7716 617.5821 621.8149 624.5611 631.5414 633.5578 634.4256 641.9470 643.2956 647.8596 704.4629 707.1641 715.6016 723.6094 1194.0982 1201.3068 1202.1706 1206.4064 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.052156 -0.054335 -0.050874 -0.086463 0.965559 -0.319625 -0.357001 -0.342722 -0.625585 0.087254 0.103773 0.013211 -0.161524 0.069704 -0.106434 0.038145 -0.089762 -0.111192 -0.113280 0.141602 0.127491 0.160688 0.127341 0.116341 0.129933 0.141914 0.116777 0.131217 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 17.0522 17.0543 17.0509 17.0865 14.0344 8.3196 8.3570 8.3427 8.6256 5.9127 5.8962 5.9868 6.1615 5.9303 6.1064 5.9619 6.0898 6.1112 6.1133 0.8584 0.8725 0.8393 0.8727 0.8837 0.8701 0.8581 0.8832 0.8688 17.0000 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0522 -0.0543 -0.0509 -0.0865 0.9656 -0.3196 -0.3570 -0.3427 -0.6256 0.0873 0.1038 0.0132 -0.1615 0.0697 -0.1064 0.0381 -0.0898 -0.1112 -0.1133 0.1416 0.1275 0.1607 0.1273 0.1163 0.1299 0.1419 0.1168 0.1312 1.2710 1.2636 1.2656 1.2254 5.5799 2.1185 2.1232 2.0870 1.9535 3.6207 3.8813 3.9585 3.9733 3.9250 4.0630 3.9843 4.0508 3.8316 3.8179 1.0159 1.0200 1.0027 0.9879 0.9955 0.9887 0.9896 0.9933 0.9882 1.2710 1.2636 1.2656 1.2254 5.5799 2.1185 2.1232 2.0870 1.9535 3.6207 3.8813 3.9585 3.9733 3.9250 4.0630 3.9843 4.0508 3.8316 3.8179 1.0159 1.0200 1.0027 0.9879 0.9955 0.9887 0.9896 0.9933 0.9882 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1096 1.1160 1.1114 1.1467 1.0860 1.2526 1.2103 1.8663 0.9960 0.8580 0.8410 0.9382 1.2912 1.3992 1.8665 1.4430 1.3942 0.9725 1.3316 1.3947 0.9562 0.9748 0.9772 0.9778 0.9764 0.9769 0.9772 0.9764 0 11 1 13 2 15 3 16 4 5 4 6 4 7 4 8 5 10 6 17 7 18 9 10 9 11 9 12 10 16 11 14 12 13 12 19 13 15 14 15 14 20 16 21 17 22 17 23 17 24 18 25 18 26 18 27 -0.017088765 -2869.767660695149 -18.82230 18.48675 -0.33555 -5.50899 6.00220 0.49322 -6.89723 6.39906 -0.49817 0.77719 1.97546