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 P O O O O C C C C C C C C C C H H H H H H H H H H 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 5 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:1.5016,2.5845,-.9523;4.9677,-.6614,1.5066;.206,.2919,-3.1493;-2.7415,-.614,.5528;-1.4707,.3787,.4289;-3.0609,-.5263,2.1028;-3.8764,.2851,-.0868;-2.5331,-1.9602,-.0111;.8293,.0975,-.1039;-.546,.309,-.5894;1.8297,1.0592,-.2162;1.1398,-1.0998,.5369;3.1078,.8342,.2717;2.4057,-1.3477,1.0327;3.3803,-.373,.8906;-.9184,.4139,-1.8585;-2.4195,-1.4143,3.0304;-5.1986,-.2337,-.2892;.3774,-1.8621,.6358;3.8723,1.5924,.1751;2.6262,-2.2878,1.5181;-1.9411,.5853,-2.1684;-2.6608,-2.4532,2.8113;-2.8004,-1.159,4.0148;-1.3376,-1.2806,3.0234;-5.6684,-.4912,.6596;-5.1835,-1.1069,-.9402;-5.7713,.5566,-.7659; 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 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 742 ENuc 1924.9095396855 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 7.863e-06 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.391 sec 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 1 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:1.5016,2.5845,-.9523;4.9677,-.6614,1.5066;.206,.2919,-3.1493;-2.7415,-.614,.5528;-1.4707,.3787,.4289;-3.0609,-.5263,2.1028;-3.8764,.2851,-.0868;-2.5331,-1.9602,-.0111;.8293,.0975,-.1039;-.546,.309,-.5894;1.8297,1.0592,-.2162;1.1398,-1.0998,.5369;3.1078,.8342,.2716;2.4057,-1.3477,1.0327;3.3803,-.373,.8906;-.9184,.4139,-1.8585;-2.4195,-1.4143,3.0304;-5.1986,-.2337,-.2892;.3774,-1.8621,.6358;3.8723,1.5924,.1751;2.6262,-2.2878,1.5181;-1.9411,.5853,-2.1684;-2.6608,-2.4532,2.8113;-2.8004,-1.159,4.0148;-1.3376,-1.2806,3.0234;-5.6684,-.4912,.6596;-5.1835,-1.1069,-.9402;-5.7713,.5566,-.7659; 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 "1-OCTANOL" 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:1.5016,2.5845,-.9523;4.9677,-.6614,1.5066;.206,.2919,-3.1493;-2.7415,-.614,.5528;-1.4707,.3787,.4289;-3.0609,-.5263,2.1028;-3.8764,.2851,-.0868;-2.5331,-1.9602,-.0111;.8293,.0975,-.1039;-.546,.309,-.5894;1.8297,1.0592,-.2162;1.1398,-1.0998,.5369;3.1078,.8342,.2717;2.4057,-1.3477,1.0327;3.3803,-.373,.8906;-.9184,.4139,-1.8585;-2.4195,-1.4143,3.0304;-5.1986,-.2337,-.2892;.3774,-1.8621,.6358;3.8723,1.5924,.1751;2.6262,-2.2878,1.5181;-1.9411,.5853,-2.1684;-2.6608,-2.4532,2.8113;-2.8004,-1.159,4.0148;-1.3376,-1.2806,3.0234;-5.6684,-.4912,.6596;-5.1835,-1.1069,-.9402;-5.7713,.5566,-.7659; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1669 GEPOL Volume 2229.6179 GEPOL Surface-area 1217.8319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2410.15227072 1924.90953969 -4335.06181040 -7149.97446731 2814.91265691 -0.02390271 -4814.64162867 2404.48935795 2.00235514 83.999914894051 83.999914894051 167.999829788102 -144.456528263192 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4684 -2765.4635 -2765.4601 -2103.3983 -525.0068 -524.6194 -524.6140 -522.8447 -282.1928 -281.9598 -281.8595 -281.3517 -281.1091 -281.1013 -280.7235 -280.4064 -280.3647 -280.2421 -260.7411 -260.7373 -260.7239 -199.5760 -199.5750 -199.5634 -199.3420 -199.3370 -199.3318 -199.3259 -199.3238 -199.3126 -184.6038 -134.3664 -134.3424 -134.2890 -33.7524 -32.2922 -31.8042 -29.9451 -28.3726 -27.4772 -27.1355 -26.0542 -24.6323 -23.7704 -23.2456 -22.8065 -22.2227 -20.5452 -20.2089 -19.6029 -18.3548 -17.8006 -17.2999 -16.8488 -16.7465 -16.2654 -16.0017 -15.6617 -15.4798 -15.3905 -15.2115 -15.0298 -14.7634 -14.4458 -14.3415 -14.1775 -13.4102 -13.1597 -12.9839 -12.8009 -12.7149 -12.5291 -12.4382 -11.9399 -11.7710 -11.6383 -11.4848 -11.3776 -11.2934 -11.2049 -11.1850 -9.8253 -9.4563 -9.0063 0.6812 1.1115 2.0958 2.5252 2.9321 3.4461 3.7392 3.9051 4.1489 4.3468 4.4855 4.7995 4.9019 4.9329 5.1198 5.1954 5.4806 5.5258 5.6962 5.9292 6.0609 6.1929 6.4708 6.5348 6.7593 7.0043 7.1936 7.4005 7.4572 7.8414 7.8996 8.0545 8.1380 8.3447 8.3993 8.5586 8.6955 8.8301 9.0511 9.2521 9.3594 9.4510 9.6921 9.8376 10.0979 10.2165 10.3757 10.5369 10.6174 10.7546 10.9212 11.0742 11.1602 11.3566 11.4852 11.5590 11.6379 11.8279 11.9688 12.0086 12.1509 12.3733 12.4758 12.7772 12.8312 12.8912 13.0274 13.2175 13.4230 13.5148 13.6287 13.7292 13.9485 14.2511 14.4060 14.5124 14.5898 14.6741 14.7094 14.8292 14.9911 15.1285 15.3249 15.4306 15.5987 15.8800 15.9260 16.2424 16.3057 16.4461 16.6379 16.8528 17.1072 17.3504 17.4634 17.6238 17.8015 17.9783 18.3107 18.4351 18.5300 18.6700 18.8658 19.0982 19.3073 19.6699 19.8833 20.1050 20.2122 20.5211 20.6009 20.8825 20.9422 21.2382 21.5873 21.7418 22.0137 22.1210 22.1526 22.4099 22.5956 22.7460 23.0132 23.3217 23.5379 23.6850 24.0120 24.2025 24.2639 24.4830 24.6962 24.7452 25.1531 25.3707 25.6076 25.7299 25.8213 26.1377 26.4990 26.9032 27.1466 27.3637 27.3804 27.8897 27.9788 28.1130 28.2844 28.4613 28.7378 28.8641 28.9965 29.1919 29.3905 29.6326 29.8517 30.1790 30.2581 30.2819 30.5554 30.7932 31.0351 31.1158 31.3482 31.4705 31.8801 32.1515 32.3942 32.6882 32.8081 32.9604 33.3025 33.6725 34.0762 34.2625 34.5314 34.7661 35.1207 35.2993 35.4186 36.0553 36.3060 36.5932 36.8479 36.9052 37.0318 37.3120 37.5860 37.8458 38.0112 38.0650 38.4903 38.9294 39.2755 39.3125 39.5918 39.6575 39.7404 39.9681 40.1938 40.5700 40.6184 41.0838 41.2006 41.7046 41.7560 41.8661 42.0113 42.1748 42.3546 42.5162 43.2021 43.3994 43.4385 43.8740 44.1111 44.3671 44.4707 44.6572 44.9092 45.0738 45.7041 46.0575 46.3421 46.4891 46.6383 46.8668 47.0720 47.5447 47.9227 48.0720 48.5172 48.5960 48.7881 49.2337 49.4418 49.7347 49.9379 50.2571 50.4402 50.6644 50.9103 51.0594 51.3143 51.7209 51.8792 52.0181 52.1835 52.4152 52.5521 52.6535 52.7274 53.0106 53.1362 53.2340 53.4217 53.6122 53.9859 54.3675 54.7841 54.8608 55.1527 55.3521 55.6663 55.7533 56.1813 56.8714 57.1125 57.3898 57.4786 57.8728 58.0768 58.2057 58.4922 58.6995 58.8627 59.2646 59.3610 59.6064 59.7723 59.9109 60.1256 60.3582 60.5756 60.9344 61.1214 61.2711 61.3973 61.5285 61.8002 62.0895 62.6095 62.6851 62.8378 62.9352 63.2556 63.3005 63.7528 63.8265 64.3751 64.4432 64.5337 64.5795 64.8669 64.9677 65.1828 65.3297 65.5346 65.5979 65.8381 66.0717 66.5847 66.7723 67.2446 67.3699 67.8394 68.0981 68.3943 68.5817 68.8751 69.4962 69.7741 70.4757 70.7525 71.2730 71.6516 71.9744 72.5343 72.7885 73.1300 73.2905 73.6296 74.5463 74.8104 75.1543 75.4719 75.8477 76.4963 77.1094 77.1834 77.9301 78.4060 78.5955 78.6786 78.6873 78.8368 79.3795 79.5608 79.7892 79.8921 80.4473 80.7430 80.7552 80.9131 80.9981 81.1746 81.4893 81.7491 81.9339 82.0944 82.3844 82.4288 82.6042 82.7526 82.9996 83.2132 83.2973 83.5821 83.8081 83.9311 84.0250 84.2534 84.3925 84.6933 85.1779 85.2038 85.4361 85.6447 86.0522 86.1180 86.4520 86.6727 87.0334 87.6551 87.8798 88.0194 88.4023 88.7263 88.7752 88.9017 89.0092 89.1250 89.4985 89.6321 89.9516 90.2176 90.4699 90.8577 91.2951 91.9137 92.1997 92.4860 92.8476 92.9028 93.0126 93.0762 93.3654 93.4514 93.6113 94.1602 94.2717 94.9087 95.0728 95.2729 95.8019 95.9256 96.3199 96.4275 96.5917 96.9094 97.0487 97.1459 97.4402 97.6581 98.0239 98.3415 98.4997 98.6889 99.1159 99.5628 100.0224 100.2815 100.3283 100.6199 100.8864 101.0185 101.2092 101.7278 101.9397 102.0793 102.6187 102.7323 103.3822 103.8232 104.1020 104.4335 104.7828 104.9819 105.6525 105.9147 106.1721 106.2029 106.3039 107.0615 107.3585 107.4935 107.5836 107.7343 108.1056 108.4461 108.6034 109.1081 109.3753 110.0730 110.5136 110.6159 111.2372 111.9036 112.0795 112.1850 112.4420 112.7094 112.8650 113.2759 113.3435 113.9131 114.1970 114.5705 115.3736 115.7059 115.8192 116.1494 116.4972 116.7376 116.8394 117.3323 117.4427 117.4503 117.6201 118.0052 118.5225 118.8727 119.1835 119.4959 120.2089 120.3720 120.7497 121.9260 122.0000 122.5468 123.5568 124.2521 124.8525 125.1039 125.4630 126.0706 126.3332 126.5369 126.7163 127.0216 127.1310 128.2117 129.7370 130.1920 131.4766 131.7615 132.4251 132.5157 132.7171 132.9788 133.9094 134.3878 134.7374 135.4986 135.9477 136.5224 136.6427 137.1536 137.2067 137.4662 138.1060 138.9084 139.2911 139.6855 140.0877 141.2272 141.4734 142.0176 142.1434 142.3778 143.1332 143.3320 143.6376 143.8757 144.1793 144.5692 144.7938 144.9305 145.8553 146.1340 146.2655 146.5403 146.6938 147.0766 147.4340 147.6127 148.1237 148.2635 148.5777 148.7874 149.5196 150.0815 150.5233 151.6705 151.8359 152.6757 153.1291 153.4599 153.6710 154.0294 154.9686 155.0376 155.1999 155.4568 156.1819 157.2099 158.8747 159.6630 161.1160 161.7014 162.3606 163.3412 164.0980 164.8662 167.9296 168.2177 168.9095 170.7701 171.5064 173.0744 174.5417 175.9511 176.7034 176.9746 179.5910 179.9383 182.3686 182.9309 183.4817 185.2638 185.8862 187.5933 189.9599 190.2670 190.7212 190.9536 192.0977 193.1685 196.4662 198.5855 200.0805 201.1578 201.9205 202.9381 221.4113 221.7506 222.6848 222.8528 223.2251 223.3053 223.7814 223.8122 224.3655 226.3184 227.1139 227.7342 228.9142 229.1303 229.9561 230.5552 232.3599 238.3354 294.7623 295.2043 295.3351 297.1609 297.5435 298.6668 311.7210 312.3922 313.3311 469.1222 609.0350 618.4890 622.4831 629.9927 632.4579 634.2736 634.9349 641.9517 642.0230 651.4440 706.6904 712.8522 715.5134 1193.5184 1200.7078 1201.8784 1205.6166 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 P O O O O C C C C C C C C C C H H H H H H H H H H -0.058852 -0.076935 -0.071958 0.944060 -0.332164 -0.342034 -0.346345 -0.604266 0.054046 0.125777 0.004327 -0.148365 -0.116770 -0.156188 0.089085 -0.037006 -0.113728 -0.121662 0.144497 0.126758 0.146878 0.144923 0.120148 0.129934 0.121615 0.125345 0.120934 0.127950 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 P O O O O C C C C C C C C C C H H H H H H H H H H 17.0589 17.0769 17.0720 14.0559 8.3322 8.3420 8.3463 8.6043 5.9460 5.8742 5.9957 6.1484 6.1168 6.1562 5.9109 6.0370 6.1137 6.1217 0.8555 0.8732 0.8531 0.8551 0.8799 0.8701 0.8784 0.8747 0.8791 0.8721 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 1.0000 -0.0589 -0.0769 -0.0720 0.9441 -0.3322 -0.3420 -0.3463 -0.6043 0.0540 0.1258 0.0043 -0.1484 -0.1168 -0.1562 0.0891 -0.0370 -0.1137 -0.1217 0.1445 0.1268 0.1469 0.1449 0.1201 0.1299 0.1216 0.1253 0.1209 0.1279 1.2626 1.2259 1.2462 5.5898 2.1110 2.1042 2.1191 1.9699 3.5904 3.8251 3.9710 3.9285 4.0286 4.0246 3.8822 4.0595 3.8419 3.8457 1.0187 1.0192 1.0049 1.0096 0.9941 0.9910 0.9844 0.9899 0.9924 0.9892 1.2626 1.2259 1.2462 5.5898 2.1110 2.1042 2.1191 1.9699 3.5904 3.8251 3.9710 3.9285 4.0286 4.0246 3.8822 4.0595 3.8419 3.8457 1.0187 1.0192 1.0049 1.0096 0.9941 0.9910 0.9844 0.9899 0.9924 0.9892 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1197 1.0161 1.1399 1.1038 1.2292 1.2303 1.8736 0.9209 0.8610 0.8639 0.9550 1.3029 1.3312 1.8827 1.4140 1.4744 0.9733 1.3900 0.9654 1.3684 0.9773 0.9589 0.9804 0.9775 0.9742 0.9776 0.9774 0.9765 0 10 1 14 2 15 3 4 3 5 3 6 3 7 4 9 5 16 6 17 8 9 8 10 8 11 9 15 10 12 11 13 11 18 12 14 12 19 13 14 13 20 15 21 16 22 16 23 16 24 17 25 17 26 17 27 -0.014597490 -2410.166868206784 -24.03560 22.74510 -1.29050 -9.88701 9.61385 -0.27316 11.35829 -10.12663 1.23167 1.80472 4.58723