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:1.2069,1.1469,2.0663;3.975,-2.2651,-.9895;.722,3.5184,-.66;-2.1914,-.7991,.402;-1.9648,.7403,-.035;-3.7366,-.7701,.7449;-2.1707,-1.5437,-.9952;-1.2799,-1.3114,1.4434;.4406,.4641,-.4355;-.7412,1.3314,-.2604;1.3884,.3062,.5724;.6185,-.2352,-1.6251;2.4837,-.525,.411;1.7006,-1.0779,-1.8093;2.6201,-1.2151,-.7827;-.728,2.6546,-.3418;-4.2015,-.2426,1.9978;-1.7829,-2.9243,-1.0817;-.0982,-.1133,-2.426;3.2117,-.6361,1.2024;1.8223,-1.6134,-2.7402;-1.6145,3.2631,-.221;-3.6713,-.6891,2.8378;-5.2558,-.4929,2.0688;-4.087,.8404,2.0266;-2.4926,-3.563,-.5586;-.7836,-3.0796,-.6798;-1.7859,-3.1786,-2.1371; 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 1992.7549669924 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 7.027e-06 Time for diagonalization 0.224 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.410 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:1.2069,1.1469,2.0663;3.975,-2.2651,-.9895;.722,3.5184,-.66;-2.1914,-.7991,.402;-1.9648,.7403,-.035;-3.7366,-.7701,.7449;-2.1707,-1.5437,-.9952;-1.2799,-1.3114,1.4434;.4406,.4641,-.4355;-.7412,1.3314,-.2604;1.3884,.3062,.5723;.6185,-.2352,-1.6251;2.4837,-.5249,.411;1.7006,-1.0779,-1.8093;2.6201,-1.2151,-.7827;-.728,2.6546,-.3418;-4.2015,-.2426,1.9978;-1.7829,-2.9243,-1.0817;-.0982,-.1133,-2.426;3.2117,-.6361,1.2024;1.8223,-1.6134,-2.7402;-1.6145,3.2631,-.221;-3.6713,-.6891,2.8378;-5.2558,-.4929,2.0688;-4.087,.8404,2.0266;-2.4926,-3.563,-.5586;-.7836,-3.0796,-.6798;-1.7859,-3.1786,-2.1371; 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" 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:1.2069,1.1469,2.0663;3.975,-2.2651,-.9895;.722,3.5184,-.66;-2.1914,-.7991,.402;-1.9648,.7403,-.035;-3.7366,-.7701,.7449;-2.1707,-1.5437,-.9952;-1.2799,-1.3114,1.4434;.4406,.4641,-.4355;-.7412,1.3314,-.2604;1.3884,.3062,.5724;.6185,-.2352,-1.6251;2.4837,-.525,.411;1.7006,-1.0779,-1.8093;2.6201,-1.2151,-.7827;-.728,2.6546,-.3418;-4.2015,-.2426,1.9978;-1.7829,-2.9243,-1.0817;-.0982,-.1133,-2.426;3.2117,-.6361,1.2024;1.8223,-1.6134,-2.7402;-1.6145,3.2631,-.221;-3.6713,-.6891,2.8378;-5.2558,-.4929,2.0688;-4.087,.8404,2.0266;-2.4926,-3.563,-.5586;-.7836,-3.0796,-.6798;-1.7859,-3.1786,-2.1371; 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 1633 GEPOL Volume 2189.5998 GEPOL Surface-area 1177.2119 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2410.14110923 1992.75496699 -4402.89607622 -7286.28844989 2883.39237368 -0.02921269 -4814.63735010 2404.49624088 2.00234763 83.999983816150 83.999983816150 167.999967632300 -144.462096080676 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 -2765.4862 -2765.4732 -2765.4440 -2103.4636 -525.0835 -524.6106 -524.6092 -522.9043 -282.2223 -281.9581 -281.8768 -281.2266 -281.0478 -281.0465 -280.7426 -280.4035 -280.3850 -280.2354 -260.7588 -260.7463 -260.7069 -199.5960 -199.5811 -199.5455 -199.3592 -199.3476 -199.3475 -199.3367 -199.3071 -199.2968 -184.6643 -134.4271 -134.4012 -134.3534 -33.7825 -32.2908 -31.8082 -30.0118 -28.3891 -27.4699 -27.1478 -26.0527 -24.6312 -23.7980 -23.3854 -22.7812 -22.1150 -20.3244 -20.0915 -19.7729 -18.4216 -17.8771 -17.3443 -16.6711 -16.6355 -16.4207 -15.9693 -15.6763 -15.4773 -15.2924 -15.0986 -14.9625 -14.7618 -14.5060 -14.3274 -14.2293 -13.7824 -13.0867 -12.9684 -12.8934 -12.7167 -12.5744 -12.4105 -11.9782 -11.7761 -11.5510 -11.4861 -11.4049 -11.3322 -11.3094 -11.2322 -9.6776 -9.3628 -9.0294 0.7853 1.1171 2.0134 2.5144 2.9465 3.3838 3.7747 3.9603 4.0767 4.3573 4.4666 4.6646 4.7616 4.9849 5.0694 5.3588 5.4794 5.5870 5.8295 5.9196 6.1003 6.1956 6.4733 6.5190 6.6652 7.1255 7.2891 7.4287 7.5190 7.6973 7.9333 7.9463 8.1586 8.2681 8.5264 8.5902 8.6720 8.7411 9.0062 9.3372 9.4646 9.5913 9.7240 10.1704 10.2234 10.2502 10.3767 10.4371 10.5461 10.8161 10.9028 11.1233 11.1682 11.3805 11.4321 11.4856 11.7969 11.8846 12.0866 12.1714 12.4528 12.4659 12.6444 12.7315 12.7801 12.9690 13.2218 13.3505 13.3695 13.5764 13.7231 13.8595 13.9883 14.2184 14.2437 14.4362 14.5642 14.6582 14.7242 14.9079 15.1204 15.2767 15.4108 15.5675 15.7042 15.7392 15.9836 16.1415 16.2942 16.5028 16.7832 16.7849 17.3239 17.5075 17.6985 17.8420 17.8918 18.0840 18.1571 18.4805 18.5850 18.6991 18.8748 19.1864 19.2861 19.6299 20.0748 20.2911 20.4375 20.6603 20.8409 21.0607 21.3597 21.5046 21.8392 22.0541 22.2054 22.2507 22.3310 22.6990 22.8243 23.0272 23.3009 23.4663 23.5605 23.7502 24.1523 24.3090 24.4258 24.5802 24.7465 25.1694 25.2058 25.3965 25.6972 26.0816 26.3883 26.5760 26.8250 27.0655 27.3408 27.5784 27.6521 27.9207 28.1193 28.1830 28.4344 28.6912 28.9020 29.0297 29.2398 29.3555 29.8768 30.0712 30.2663 30.4316 30.4547 30.7664 30.9624 31.0423 31.4285 31.5400 31.9614 32.0934 32.2014 32.3606 32.5677 32.7739 32.9755 33.1799 33.7101 33.8370 34.0319 34.4161 34.8277 34.8895 35.4042 35.5984 35.8447 35.9603 36.5110 36.9297 37.0777 37.1092 37.3852 37.6960 37.7959 38.0006 38.3389 38.6055 38.8657 39.0866 39.1786 39.4819 39.5687 39.6957 40.0881 40.2974 40.6433 40.7516 41.0761 41.1150 41.2971 41.7890 41.9474 42.0394 42.3578 42.5808 42.7828 43.0636 43.3578 43.6973 44.0440 44.2580 44.3693 44.6022 44.8100 44.9661 45.3849 45.6155 45.7459 46.1535 46.4628 46.8178 46.9834 47.6075 47.7335 47.9469 48.1776 48.3093 48.5516 48.8607 48.9423 49.1378 49.6306 49.8774 50.4103 50.6216 50.8275 51.1962 51.2863 51.3645 51.5073 51.7989 52.0784 52.1032 52.3867 52.4997 52.6888 52.7200 53.0236 53.3689 53.4296 53.6036 53.6768 54.0350 54.3453 54.5464 54.8036 55.0437 55.1809 55.5913 55.7797 56.1584 56.5749 56.6261 57.1100 57.3892 57.5982 57.7680 58.1037 58.2562 58.5304 58.7186 59.1143 59.2530 59.3611 59.6737 59.7890 60.0614 60.1911 60.2523 60.6218 61.2169 61.2524 61.3995 61.5769 61.8288 62.1970 62.2704 62.5035 62.7960 62.9196 63.2043 63.4297 63.5558 63.6892 63.9600 64.2837 64.3852 64.4194 64.5556 64.8312 65.2014 65.2526 65.4352 65.5356 65.7796 65.9291 66.2202 66.4054 66.9971 67.2135 67.5611 67.9058 68.1655 68.3498 68.8894 69.4180 69.6151 69.8908 70.1679 71.3349 71.5631 72.0737 72.3034 72.5618 72.6372 73.5391 73.8269 73.9255 74.7473 74.9279 75.1993 75.6402 76.3378 76.5501 77.2074 77.4645 77.8306 78.1983 78.7299 78.7754 78.9207 79.0893 79.4079 79.5791 79.8923 80.3391 80.5875 80.7176 81.0084 81.1486 81.2437 81.5745 81.6777 81.8741 82.0721 82.1227 82.4054 82.5727 82.8442 83.1684 83.3802 83.5050 83.7491 83.8679 83.9974 84.2304 84.3007 84.6027 84.7495 85.0075 85.4270 85.6113 85.7611 86.2426 86.4169 86.4770 87.0286 87.1825 87.5560 87.5771 87.8916 88.1623 88.2376 88.5180 88.8947 89.2504 89.2647 89.3859 89.7626 89.9652 90.1566 90.7066 91.1688 91.4196 91.5997 91.8949 92.1040 92.6652 92.9181 93.0745 93.2154 93.2947 93.6176 93.6384 94.0303 94.2613 94.3611 94.7854 95.0480 95.3486 95.5495 96.2239 96.5461 96.6364 96.7723 97.0823 97.3299 97.5017 97.5642 97.7512 98.0834 98.3909 98.6853 99.1035 99.2818 99.4877 100.1761 100.3552 100.5103 100.7216 100.9577 101.2204 101.5553 101.9134 102.1858 102.4402 102.6941 103.2273 103.3693 103.8349 103.9827 104.7100 104.8877 105.5722 105.8907 106.1786 106.3266 106.4521 106.6959 107.1234 107.4004 107.4594 107.6219 107.8972 108.3292 108.5136 108.8259 109.0219 109.6964 110.2908 110.5636 110.7096 111.3698 111.8584 112.1506 112.4951 112.6191 112.8523 113.1064 113.3618 113.4736 113.9889 114.4355 114.9165 115.2522 115.7289 115.9167 116.2834 116.6440 117.1396 117.2497 117.3802 117.5445 117.7078 117.8806 118.1455 118.5176 118.9367 119.2270 119.7197 120.3726 120.4551 120.9762 121.7577 122.4060 122.4659 123.4407 124.3951 124.9250 125.0129 125.7344 126.2926 126.4940 126.5770 126.7318 126.9952 127.2399 128.1338 129.4683 130.9825 131.2219 131.6682 132.4833 132.7376 132.8510 133.0908 133.9001 134.2161 134.8891 135.5832 135.9157 136.6649 136.9351 137.3105 137.4360 137.5968 138.4784 138.5263 139.3961 139.8673 140.3875 141.4273 141.6972 141.8406 142.2566 142.7237 142.9927 143.2182 143.4836 143.9257 144.2943 144.4716 144.7133 145.2757 145.8947 146.2448 146.2795 146.7150 146.7379 147.1048 147.5659 147.6504 148.0550 148.4036 148.6515 148.8219 149.1474 150.1790 151.1696 151.7842 152.2322 152.5753 153.3588 153.7315 154.0142 154.3966 155.0359 155.1094 155.2754 155.7348 156.1871 157.4823 158.8664 159.7800 160.3074 161.7114 162.3108 163.6018 164.0773 164.9755 166.7105 168.5711 169.0178 169.9812 170.9152 173.8416 174.9735 176.0292 176.8265 177.3743 179.8792 180.9883 181.5554 182.8328 184.2087 185.5916 186.3862 187.3295 188.9676 190.5832 190.8942 191.0327 192.2168 192.4724 197.1917 198.6997 199.7523 201.1450 202.4996 203.2865 221.4599 222.0731 222.4509 222.8572 223.3669 223.4316 223.7693 224.0858 224.2790 226.2341 227.1415 227.8230 228.9181 229.2588 230.5150 230.6937 232.9577 238.4553 294.7916 295.0156 295.6372 297.2931 297.5623 298.8333 311.9700 312.4224 313.5282 469.9105 611.1138 617.7043 622.7417 631.0683 632.8807 634.7212 634.9903 642.0835 643.5396 651.7951 706.6705 712.8191 716.4731 1194.1295 1201.3512 1202.7176 1205.7899 -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 -0.059032 -0.077138 -0.080430 0.966134 -0.304155 -0.357725 -0.350189 -0.623707 -0.015805 0.136010 0.026905 -0.145788 -0.117984 -0.145591 0.096668 -0.075094 -0.113630 -0.115912 0.157756 0.127998 0.151464 0.159170 0.116256 0.129627 0.126548 0.139968 0.115295 0.132381 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 17.0590 17.0771 17.0804 14.0339 8.3042 8.3577 8.3502 8.6237 6.0158 5.8640 5.9731 6.1458 6.1180 6.1456 5.9033 6.0751 6.1136 6.1159 0.8422 0.8720 0.8485 0.8408 0.8837 0.8704 0.8735 0.8600 0.8847 0.8676 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 -0.0590 -0.0771 -0.0804 0.9661 -0.3042 -0.3577 -0.3502 -0.6237 -0.0158 0.1360 0.0269 -0.1458 -0.1180 -0.1456 0.0967 -0.0751 -0.1136 -0.1159 0.1578 0.1280 0.1515 0.1592 0.1163 0.1296 0.1265 0.1400 0.1153 0.1324 1.2617 1.2258 1.2387 5.5806 2.1469 2.1242 2.0777 1.9522 3.5628 3.8520 3.9322 3.9022 4.0451 3.9676 3.8749 4.0244 3.8370 3.8203 1.0046 1.0193 1.0018 0.9981 0.9941 0.9889 0.9890 0.9898 0.9918 0.9893 1.2617 1.2258 1.2387 5.5806 2.1469 2.1242 2.0777 1.9522 3.5628 3.8520 3.9322 3.9022 4.0451 3.9676 3.8749 4.0244 3.8370 3.8203 1.0046 1.0193 1.0018 0.9981 0.9941 0.9889 0.9890 0.9898 0.9918 0.9893 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -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 1.0225 1.1391 1.1119 1.2510 1.2063 1.8565 1.0072 0.8624 0.8411 0.9452 1.3004 1.3272 1.8676 1.4197 1.4451 0.9839 1.3839 0.9661 1.3683 0.9840 0.9663 0.9760 0.9764 0.9785 0.9761 0.9787 0.9756 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 -0.016592106 -2410.157701331883 -19.96787 18.55136 -1.41650 -11.06654 10.56611 -0.50043 -1.55573 0.64874 -0.90699 1.75486 4.46051