Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 28 29 30 31 32 Cl Cl S S P O O C 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 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.754,1.7287,-2.0791;-5.5289,-.206,-.5605;1.2417,-.8767,-.9037;1.077,-.9855,2.5008;1.2232,.1058,.93;.0203,1.1906,.6817;2.4551,1.106,1.0135;2.1086,-2.4231,-.4547;3.5931,-2.2531,-.1943;4.2524,-3.5937,.0924;-1.2694,.8264,.407;2.8395,1.9926,-.0687;-1.7722,1.0463,-.8704;-2.0924,.2961,1.3867;4.1604,1.5649,-.6511;-3.0866,.7364,-1.1764;-3.4072,-.0249,1.0937;-3.8895,.1936,-.1864;1.9373,-3.071,-1.3164;1.5913,-2.8665,.3968;4.0629,-1.7828,-1.0603;3.7502,-1.581,.6524;3.8214,-4.0681,.9752;4.1366,-4.2824,-.7458;5.3203,-3.4696,.2725;2.068,2.0255,-.8395;2.9038,2.9862,.3723;-1.7114,.1458,2.3873;4.0874,.5989,-1.1497;4.4721,2.3011,-1.3927;4.9379,1.51,.1104;-3.4702,.9132,-2.1716;-4.0435,-.4381,1.8634; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2137.8973035459 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 8.590e-06 Time for diagonalization 0.270 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.416 sec 17 17 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.754,1.7287,-2.0791;-5.5289,-.206,-.5605;1.2417,-.8767,-.9037;1.077,-.9855,2.5008;1.2232,.1058,.93;.0203,1.1906,.6817;2.4551,1.106,1.0135;2.1086,-2.4231,-.4547;3.5931,-2.2531,-.1943;4.2524,-3.5937,.0924;-1.2694,.8264,.407;2.8395,1.9926,-.0687;-1.7722,1.0463,-.8704;-2.0924,.2961,1.3867;4.1604,1.5649,-.6511;-3.0866,.7364,-1.1764;-3.4072,-.0249,1.0937;-3.8895,.1936,-.1864;1.9373,-3.071,-1.3164;1.5913,-2.8665,.3968;4.0629,-1.7828,-1.0603;3.7502,-1.581,.6524;3.8214,-4.0681,.9752;4.1366,-4.2824,-.7458;5.3203,-3.4696,.2725;2.068,2.0255,-.8395;2.9038,2.9862,.3723;-1.7114,.1458,2.3873;4.0874,.5989,-1.1497;4.4721,2.3011,-1.3927;4.9379,1.51,.1104;-3.4702,.9132,-2.1716;-4.0435,-.4381,1.8634; 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" 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.754,1.7287,-2.0791;-5.5289,-.206,-.5605;1.2417,-.8767,-.9037;1.077,-.9855,2.5008;1.2232,.1058,.93;.0203,1.1906,.6817;2.4551,1.106,1.0135;2.1086,-2.4231,-.4547;3.5931,-2.2531,-.1943;4.2524,-3.5937,.0924;-1.2694,.8264,.407;2.8395,1.9926,-.0687;-1.7722,1.0463,-.8704;-2.0924,.2961,1.3867;4.1604,1.5649,-.6511;-3.0866,.7364,-1.1764;-3.4072,-.0249,1.0937;-3.8895,.1936,-.1864;1.9373,-3.071,-1.3164;1.5913,-2.8665,.3968;4.0629,-1.7828,-1.0603;3.7502,-1.581,.6524;3.8214,-4.0681,.9752;4.1366,-4.2824,-.7458;5.3203,-3.4696,.2725;2.068,2.0255,-.8395;2.9038,2.9862,.3723;-1.7114,.1458,2.3873;4.0874,.5989,-1.1497;4.4721,2.3011,-1.3927;4.9379,1.51,.1104;-3.4702,.9132,-2.1716;-4.0435,-.4381,1.8634; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 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 1871 GEPOL Volume 2510.7593 GEPOL Surface-area 1273.1900 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2636.99771890 2137.89730355 -4774.89502244 -7887.75456379 3112.85954134 -0.01748204 -5268.01474028 2631.01702138 2.00227315 88.999993126263 88.999993126263 177.999986252526 -154.153552225451 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5852 -2765.4257 -2420.8189 -2419.5251 -2103.3528 -525.0089 -524.5414 -282.1297 -281.8693 -281.7628 -281.2553 -280.5133 -280.4536 -280.2896 -280.2713 -279.5090 -279.2380 -279.1079 -260.8541 -260.6980 -219.3619 -218.1124 -199.6943 -199.5333 -199.4532 -199.4419 -199.2976 -199.2897 -184.6168 -163.6714 -163.5781 -163.4523 -162.4209 -162.2671 -162.2571 -134.3706 -134.3405 -134.2880 -33.2602 -31.9729 -28.2270 -27.2987 -26.0083 -25.5752 -24.5634 -23.8773 -23.6749 -23.2895 -22.7609 -21.0467 -20.5324 -20.3586 -19.9708 -19.1071 -18.7037 -17.4201 -16.9240 -16.7486 -16.3169 -15.9825 -15.7405 -15.2603 -14.8882 -14.8261 -14.6303 -14.2896 -14.0638 -13.8985 -13.6409 -13.6254 -13.4166 -13.2302 -13.0077 -12.7755 -12.6142 -12.0582 -12.0350 -11.8266 -11.6358 -11.6023 -11.5168 -11.4016 -11.2740 -10.8922 -9.9338 -9.6508 -9.4354 -9.1945 -9.0303 1.0467 1.1608 1.7746 2.3691 2.6155 3.0440 3.3378 3.6469 3.7901 4.0385 4.2607 4.3854 4.4761 4.6057 4.7426 4.7535 5.1739 5.2439 5.3785 5.5185 5.6452 5.7100 5.7998 5.8394 6.0018 6.2166 6.3106 6.4846 6.7793 6.8975 7.0175 7.2089 7.3155 7.4017 7.5340 7.7028 7.8734 7.9921 8.1162 8.4039 8.4393 8.5996 8.6315 8.7471 8.8729 8.9970 9.0999 9.2357 9.5359 9.5687 9.6369 9.8850 10.0829 10.1795 10.2854 10.6242 10.7190 10.8673 10.9098 11.1421 11.2135 11.3918 11.5874 11.7534 11.7609 11.9511 12.0698 12.2234 12.3436 12.4168 12.5063 12.7079 12.9330 13.0581 13.1068 13.2428 13.4590 13.5750 13.5783 13.7040 13.9276 13.9950 14.0660 14.2379 14.3551 14.4291 14.5086 14.5741 14.6293 14.7401 14.9427 15.0002 15.1309 15.2864 15.3786 15.4659 15.5725 15.6709 15.9820 16.2631 16.4215 16.6594 16.7937 16.8521 17.0324 17.1906 17.2490 17.3363 17.4695 17.7107 17.9769 18.0008 18.1765 18.3656 18.4411 18.7399 18.9221 19.0776 19.2782 19.2964 19.5529 19.8678 20.0962 20.3274 20.4584 20.5707 20.7066 20.8524 20.9883 21.1875 21.5698 21.7376 22.0293 22.1109 22.3144 22.4986 22.6288 22.6743 22.8754 23.2302 23.4397 23.5586 23.8776 24.0455 24.0647 24.5291 24.7149 24.8720 24.9813 25.3640 25.4775 25.6573 25.6734 26.0116 26.1516 26.4518 26.6179 26.7736 26.9874 27.2742 27.3572 27.5408 27.7780 27.8953 28.1822 28.4951 28.6258 28.7389 28.8579 29.0508 29.3124 29.4686 29.7589 29.9708 30.0730 30.1801 30.2686 30.6795 30.7417 31.0789 31.3089 31.6330 31.8289 31.9064 32.0711 32.4972 32.6509 32.7738 32.8413 32.9852 33.4250 33.5035 33.7460 33.9704 34.2229 34.6107 34.6553 34.7586 35.1293 35.2614 35.5013 35.6146 35.7158 36.0488 36.2391 36.4758 36.6329 36.8671 36.9470 37.2489 37.4600 37.6429 37.8144 38.0101 38.2875 38.4736 38.7133 38.8424 39.0240 39.1154 39.4066 39.7793 39.8377 40.2546 40.4894 40.8726 41.0277 41.1643 41.3714 41.4951 41.5856 41.6856 41.9846 42.0104 42.0772 42.2069 42.4738 42.7282 42.7861 42.9177 43.2161 43.4433 43.5960 43.7042 43.7751 43.8725 43.9975 44.2240 44.3025 44.7196 44.9652 45.2205 45.3132 45.3623 45.4697 45.4988 45.8319 45.9356 46.0417 46.2059 46.4525 46.5405 46.6988 46.9124 47.2980 47.5695 47.7626 47.9549 47.9892 48.2259 48.6095 48.6525 48.8350 48.9455 49.1554 49.4197 49.7336 50.0037 50.3132 50.5474 50.6034 50.7977 51.1219 51.2362 51.5022 51.7358 51.7672 52.0176 52.1980 52.3425 52.5048 52.7072 52.9896 53.0255 53.4096 54.1389 54.2997 54.5288 54.7386 54.8527 55.0012 55.1977 55.3529 55.4761 55.9040 56.0551 56.1947 56.7833 56.8694 56.9861 57.3518 57.7658 57.8133 58.0434 58.3043 58.4991 58.5859 58.7868 58.9740 59.2440 59.3885 59.5434 59.7527 59.8066 59.9630 60.2250 60.5254 60.6429 60.8062 61.0620 61.4354 61.7049 62.3507 62.6259 62.7642 62.9550 63.1129 63.7661 63.8856 64.1947 64.2786 64.5660 64.7873 64.9073 65.2522 65.4372 65.6265 65.8530 65.9684 66.2789 66.4770 66.7977 67.0809 67.6916 67.8735 68.0464 68.2420 68.5184 68.9913 69.4057 69.5252 70.0092 70.5152 70.6124 71.0851 71.4710 71.5586 71.8057 71.9712 72.2877 72.5976 73.3540 73.5908 73.8436 74.2060 74.5676 74.7109 74.8754 75.4792 75.7963 76.0082 76.3391 76.6421 76.8498 77.2578 77.4257 77.8874 78.0508 78.4279 78.8984 79.0020 79.2712 79.4238 79.6929 79.7756 79.8706 79.9135 80.1665 80.5197 80.9967 81.2301 81.3719 81.4035 81.5037 81.8583 82.0611 82.2958 82.6154 82.8711 82.9900 83.2541 83.3414 83.5046 83.5883 83.9467 84.0227 84.3084 84.4170 84.6428 84.8071 85.0331 85.3554 85.7942 86.1830 86.2667 86.3852 86.5871 86.6277 86.9206 87.1977 87.2459 87.4682 87.9237 88.0151 88.2584 88.3380 88.5984 88.7786 88.9218 89.0738 89.2711 89.3583 89.6285 89.9102 90.0226 90.1456 90.3961 90.6405 90.7569 90.8100 91.1718 91.4648 91.5458 92.0031 92.6053 93.1809 93.2226 93.3596 93.5549 93.9853 94.3085 94.3716 94.5276 95.0367 95.0539 95.5805 95.9003 96.2413 96.7081 96.7653 97.0133 97.5159 97.5904 97.6901 97.8665 98.0885 98.3245 98.5720 98.7598 99.0628 99.1857 99.3125 99.6275 99.8003 100.1892 100.5292 100.7238 100.9842 101.3363 102.1074 102.2055 102.2886 102.4277 102.8112 102.9012 103.0806 103.9904 104.0754 104.2287 104.8941 105.0493 105.2660 105.2992 105.5528 105.8358 106.1124 106.2446 106.8926 107.2794 107.4131 107.6269 107.7141 108.0272 108.0460 108.3646 108.6484 109.0678 109.3032 109.4975 109.6850 109.9864 110.1671 110.3951 110.7505 110.9787 111.1756 111.3206 111.8828 112.1139 112.3230 112.6272 112.8779 113.0186 113.0560 113.4579 113.8647 114.0669 114.3905 114.4952 114.6472 114.9712 115.0116 115.1201 115.5448 115.8008 116.2028 116.5572 116.6849 116.7997 117.2978 117.3710 118.1597 118.2160 118.4486 119.0118 119.2034 119.3579 119.6125 119.7334 119.9695 120.1248 120.2501 120.4692 121.0006 121.0363 121.3050 121.5389 121.5749 122.3712 122.5610 123.2185 123.4001 123.6721 125.5238 126.1310 126.3238 126.7594 127.0217 127.7076 127.9804 128.1971 128.3910 129.2797 129.6539 129.7543 130.0644 130.3638 131.0602 131.4609 132.0115 132.2103 132.6381 133.2297 133.3434 133.5182 133.5892 134.4209 134.6162 134.8772 134.9595 135.2339 135.3169 135.9023 136.7562 137.2697 137.5857 137.7808 138.1076 139.3199 141.0724 141.7044 142.0685 142.5711 142.6789 142.8851 143.0339 143.4519 143.8755 144.0719 144.6015 145.1650 145.7386 146.4595 147.1619 147.4415 147.5488 147.7509 147.8497 148.6125 148.7775 149.0316 149.3908 149.4791 149.8554 150.1893 150.7504 151.0683 151.4139 151.7932 152.6672 152.9165 153.1791 153.4451 153.9131 154.2039 154.3419 154.6365 154.7534 155.4090 156.0888 156.5117 156.6516 156.9240 157.3020 158.0604 158.3769 159.2230 159.4361 159.8276 160.7110 162.8321 163.4478 165.6997 166.4515 167.2563 169.0631 169.9171 171.2487 174.9672 178.9458 180.3882 181.9484 183.2533 185.3660 186.1184 186.6757 187.2106 187.9405 189.2461 189.5111 189.6907 190.2131 190.9810 191.1052 191.8938 193.6309 195.1038 196.2573 197.4503 198.2018 202.1708 210.8226 219.2881 221.4918 222.5966 222.7824 223.3395 223.6932 223.8430 227.2308 227.7261 228.9849 229.3250 230.3745 246.6474 247.5809 248.5718 256.3018 259.6354 261.8497 294.7827 295.4188 297.3141 299.2700 312.0008 312.9993 429.2518 524.2666 532.9679 609.3226 622.3639 629.9205 631.3598 634.1645 634.5813 636.6449 640.0736 646.1685 646.9852 649.6412 712.3624 715.0507 1203.0722 1206.7197 -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 32 Cl Cl S S P O O C 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 -0.063646 -0.082983 -0.180582 -0.416142 0.620267 -0.353245 -0.341461 -0.062881 -0.112866 -0.267300 0.233336 0.040752 -0.001406 -0.179359 -0.235243 -0.086928 -0.128320 0.053616 0.131656 0.115445 0.076395 0.065649 0.084660 0.086051 0.094255 0.084057 0.111432 0.158334 0.073901 0.102307 0.096413 0.134169 0.149671 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 Cl Cl S S P O O C 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 17.0636 17.0830 16.1806 16.4161 14.3797 8.3532 8.3415 6.0629 6.1129 6.2673 5.7667 5.9592 6.0014 6.1794 6.2352 6.0869 6.1283 5.9464 0.8683 0.8846 0.9236 0.9344 0.9153 0.9139 0.9057 0.9159 0.8886 0.8417 0.9261 0.8977 0.9036 0.8658 0.8503 17.0000 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0636 -0.0830 -0.1806 -0.4161 0.6203 -0.3532 -0.3415 -0.0629 -0.1129 -0.2673 0.2333 0.0408 -0.0014 -0.1794 -0.2352 -0.0869 -0.1283 0.0536 0.1317 0.1154 0.0764 0.0656 0.0847 0.0861 0.0943 0.0841 0.1114 0.1583 0.0739 0.1023 0.0964 0.1342 0.1497 1.2474 1.2174 2.3195 2.0498 5.4065 2.0924 2.0964 3.8435 3.8919 3.9678 3.7747 3.8686 3.9901 4.0372 3.9170 3.9864 4.0112 3.8854 1.0028 1.0293 1.0095 1.0244 1.0018 1.0002 1.0033 1.0062 0.9971 1.0051 1.0114 1.0101 1.0051 1.0128 1.0011 1.2474 1.2174 2.3195 2.0498 5.4065 2.0924 2.0964 3.8435 3.8919 3.9678 3.7747 3.8686 3.9901 4.0372 3.9170 3.9864 4.0112 3.8854 1.0028 1.0293 1.0095 1.0244 1.0018 1.0002 1.0033 1.0062 0.9971 1.0051 1.0114 1.0101 1.0051 1.0128 1.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0804 1.0157 1.1189 0.9497 1.8852 1.0448 1.2149 0.8836 0.8365 0.9348 0.9690 0.9901 0.9487 0.9958 0.9967 0.9932 0.9951 0.9955 1.3411 1.4046 0.9732 0.9851 0.9811 1.3873 1.4568 0.9553 0.9744 0.9862 0.9924 1.3844 0.9625 1.3773 0.9753 0 12 1 17 2 4 2 7 3 4 4 5 4 6 5 10 6 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.018265088 -2637.015983985405 39.67190 -38.75343 0.91847 -12.54899 12.55931 0.01032 1.01299 -2.31648 -1.30348 1.59460 4.05316