Orca 5.0.4 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 28 29 30 31 32 33 Cl Cl Cl P O O O O C 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 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.0297,.7857,2.4557;-4.4755,1.0898,-1.6221;-.9283,-2.7721,2.497;1.983,.4236,-.5943;1.6604,-.9484,.1993;3.5582,.508,-.4367;1.8092,-.0818,-2.0848;1.2178,1.6103,-.1698;-.7692,-.6956,.205;.4594,-1.2838,.7713;4.1688,1.2763,.6234;1.942,.8321,-3.1972;-1.5146,.2621,.8876;-1.1939,-1.083,-1.062;3.9512,.6731,1.9906;.6098,1.4164,-3.5919;-2.6595,.8124,.3369;-2.3292,-.541,-1.6386;-3.052,.402,-.9266;.4997,-2.1753,1.7533;5.2289,1.2916,.375;3.8028,2.3034,.5835;2.6633,1.6185,-2.9635;2.3629,.2371,-4.0063;-.6338,-1.8336,-1.6041;2.9079,.7192,2.3058;4.2866,-.3632,2.0328;4.5338,1.2406,2.7173;.7467,2.0481,-4.4708;-.107,.6373,-3.8522;.1847,2.0326,-2.8002;-3.2285,1.5536,.8808;-2.6467,-.8602,-2.6215;1.4261,-2.5846,2.1351; 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 1142 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 860 ENuc 2316.5861063607 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 7.086e-06 Time for diagonalization 0.239 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.163 sec Total time needed 0.407 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.0297,.7857,2.4557;-4.4755,1.0898,-1.6221;-.9283,-2.7721,2.497;1.983,.4236,-.5943;1.6604,-.9484,.1993;3.5582,.508,-.4367;1.8092,-.0818,-2.0848;1.2178,1.6103,-.1698;-.7692,-.6956,.205;.4594,-1.2838,.7713;4.1688,1.2763,.6234;1.942,.8321,-3.1972;-1.5146,.2621,.8876;-1.1939,-1.083,-1.062;3.9512,.6731,1.9906;.6098,1.4164,-3.5919;-2.6595,.8124,.3369;-2.3292,-.541,-1.6386;-3.052,.402,-.9266;.4997,-2.1753,1.7533;5.2289,1.2916,.375;3.8028,2.3034,.5835;2.6633,1.6185,-2.9635;2.3629,.2371,-4.0063;-.6338,-1.8336,-1.6041;2.9079,.7192,2.3058;4.2866,-.3632,2.0328;4.5338,1.2406,2.7173;.7467,2.0481,-4.4708;-.107,.6373,-3.8522;.1847,2.0326,-2.8002;-3.2285,1.5536,.8808;-2.6467,-.8602,-2.6215;1.4261,-2.5846,2.1351; 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" 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-1.0297,.7857,2.4557;-4.4755,1.0898,-1.6221;-.9283,-2.7721,2.497;1.983,.4236,-.5943;1.6604,-.9484,.1993;3.5582,.508,-.4367;1.8092,-.0818,-2.0848;1.2178,1.6103,-.1698;-.7692,-.6956,.205;.4594,-1.2838,.7713;4.1688,1.2763,.6234;1.942,.8321,-3.1972;-1.5146,.2621,.8876;-1.1939,-1.083,-1.062;3.9512,.6731,1.9906;.6098,1.4164,-3.5919;-2.6595,.8124,.3369;-2.3292,-.541,-1.6386;-3.052,.402,-.9266;.4997,-2.1753,1.7533;5.2289,1.2916,.375;3.8028,2.3034,.5835;2.6633,1.6185,-2.9635;2.3629,.2371,-4.0063;-.6338,-1.8336,-1.6041;2.9079,.7192,2.3058;4.2866,-.3632,2.0328;4.5338,1.2406,2.7173;.7467,2.0481,-4.4708;-.107,.6373,-3.8522;.1847,2.0326,-2.8002;-3.2285,1.5536,.8808;-2.6467,-.8602,-2.6215;1.4261,-2.5846,2.1351; 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 2001 GEPOL Volume 2463.6267 GEPOL Surface-area 1335.5683 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2488.79891442 2316.58610636 -4805.38502078 -8037.97582371 3232.59080293 -0.02418550 -4971.51999179 2482.72107737 2.00244805 92.000110375840 92.000110375840 184.000220751680 -152.816572835365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4564 -2765.4312 -2765.4098 -2103.3456 -524.9861 -524.4662 -524.4513 -522.7591 -282.1857 -281.9217 -281.8556 -281.2856 -281.2501 -281.2007 -280.7115 -280.3834 -280.3709 -280.2342 -279.3166 -279.2722 -260.7290 -260.7038 -260.6724 -199.5641 -199.5417 -199.5113 -199.3299 -199.3195 -199.3037 -199.2923 -199.2724 -199.2624 -184.5467 -134.3090 -134.2858 -134.2327 -33.6902 -32.2279 -31.6736 -29.8728 -28.3562 -27.4387 -27.1015 -26.0294 -24.6863 -24.1511 -23.8087 -23.7268 -23.0452 -21.2005 -20.3628 -20.2952 -20.0010 -19.3207 -18.3335 -17.8551 -17.0995 -16.6915 -16.5845 -16.4185 -16.0547 -15.8334 -15.4435 -15.2436 -14.9506 -14.7922 -14.7185 -14.5831 -14.2888 -14.1637 -13.7527 -13.5748 -13.3490 -13.1171 -12.9444 -12.9136 -12.8876 -12.6371 -12.5786 -12.2383 -11.8754 -11.7576 -11.6427 -11.4846 -11.4617 -11.2916 -11.2439 -11.1513 -10.9605 -9.6905 -9.3511 -8.9325 0.7724 1.1229 2.1251 2.5360 3.0112 3.3157 3.6628 3.7713 3.9412 4.1950 4.3483 4.4937 4.6984 4.8109 4.8490 5.0122 5.1093 5.4017 5.4729 5.5570 5.6378 5.7335 5.7911 5.8481 6.1141 6.2795 6.4429 6.5973 6.7675 6.8784 7.2619 7.3531 7.5394 7.6029 7.7555 7.8162 7.9862 8.1471 8.3045 8.4872 8.5356 8.6863 8.8667 9.0127 9.0772 9.2079 9.2664 9.4405 9.6024 9.7631 9.8063 9.9730 10.2360 10.4045 10.4625 10.6005 10.7901 10.8708 10.9720 11.2494 11.4492 11.5210 11.5862 11.6278 11.7534 11.9887 12.0771 12.0873 12.2112 12.4094 12.6120 12.6610 12.8516 12.8960 13.0525 13.0739 13.2530 13.3791 13.4854 13.6014 13.6557 13.7615 13.9299 13.9664 14.1206 14.3153 14.4496 14.5822 14.6303 14.7584 14.8541 14.9511 14.9891 15.1735 15.2990 15.5739 15.6334 15.7290 15.8725 15.9742 16.1834 16.3635 16.4920 16.6914 16.8835 16.9799 17.2380 17.3824 17.5034 17.6121 17.9588 18.0232 18.1211 18.3129 18.4422 18.5375 18.6881 18.9108 19.0576 19.2955 19.4095 19.7450 20.1581 20.3659 20.3934 20.6349 20.6985 20.8684 21.2180 21.4106 21.6021 21.6887 21.9349 22.0715 22.2668 22.4601 22.6102 22.7523 22.9925 23.1762 23.3309 23.6351 23.8268 23.9097 24.0488 24.2279 24.3534 24.5536 24.6562 24.8685 25.0597 25.1488 25.5684 25.7792 25.8005 25.9851 26.0803 26.5269 26.7862 26.9715 27.1189 27.3723 27.5592 27.6095 27.8291 27.8865 28.1975 28.2544 28.4157 28.7192 28.9876 29.0480 29.1029 29.6258 29.7902 29.9769 30.1602 30.4107 30.5063 30.7316 30.8043 31.0192 31.1292 31.3961 31.7821 31.8132 32.1187 32.3443 32.4814 32.5699 32.7021 32.7638 33.0303 33.1700 33.5792 33.6918 33.7896 33.9239 34.2554 34.3801 34.6769 34.7831 35.0333 35.2662 35.4734 35.5951 35.8287 36.0047 36.1509 36.6178 36.7612 37.0705 37.3125 37.4358 37.6745 37.8442 37.8917 38.0689 38.2773 38.5549 38.6716 38.9498 39.0715 39.1402 39.5104 39.6136 39.7498 40.0395 40.2358 40.5499 40.6836 40.7755 41.0462 41.2252 41.5282 41.6827 41.7514 41.9744 42.1560 42.3691 42.5026 42.6674 42.8091 42.9233 43.2609 43.3112 43.6339 43.8255 44.1978 44.2724 44.5807 44.6570 44.8147 45.1101 45.2157 45.6022 45.8825 46.0438 46.1448 46.2465 46.5007 46.6328 46.8741 47.0629 47.2798 47.5554 47.7375 48.1279 48.4821 48.7315 48.8215 49.1512 49.3627 49.5750 50.0602 50.1570 50.2999 50.5040 50.8113 51.0856 51.3893 51.5117 51.5945 51.8423 51.9837 52.1487 52.3083 52.4214 52.6992 52.7886 52.9335 53.1895 53.4358 53.5245 53.8593 54.0283 54.3603 54.5257 54.9267 55.1361 55.2344 55.7258 55.9950 56.1061 56.1967 56.8340 56.9374 57.0520 57.4211 57.6390 57.7908 57.9472 58.1490 58.2419 58.4785 58.5730 58.9217 59.1032 59.3276 59.4135 59.4444 59.6726 59.7876 60.0558 60.1377 60.4965 60.7547 60.8141 61.1899 61.4410 61.6677 61.9762 62.3834 62.5108 62.6145 62.8789 63.0096 63.1558 63.3725 63.5912 63.7969 63.8349 64.1294 64.2719 64.4672 64.6503 64.8446 65.0768 65.1210 65.3786 65.5297 65.6725 65.7657 66.0401 66.4846 66.7629 66.9094 67.2366 67.5277 67.6528 67.9920 68.1681 68.3081 68.7229 68.9285 69.3247 69.5997 70.0118 70.3416 70.7320 71.0454 71.4060 71.7815 72.3658 72.6268 73.0105 73.2803 73.5955 73.8395 74.0700 74.3203 74.5434 74.7881 74.9639 75.5344 75.6977 75.8291 76.1835 76.5447 77.2434 77.6050 77.8469 78.4201 78.8605 79.0952 79.1616 79.2770 79.4163 79.5451 79.8697 80.0533 80.4751 80.6236 80.7118 80.9573 81.0359 81.0855 81.2934 81.4381 81.6557 82.0221 82.3145 82.4505 82.6480 82.8893 83.0292 83.0688 83.3797 83.6584 83.8635 83.9006 84.1053 84.3026 84.4070 84.5571 84.6770 84.9748 85.2540 85.3858 85.4734 85.6529 85.8629 85.9610 86.2329 86.4075 86.6508 86.7834 86.9628 87.3070 87.4694 87.7894 87.9487 88.0692 88.2077 88.4981 88.7403 88.8398 88.9617 89.2073 89.3212 89.6663 89.8403 90.0035 90.0615 90.3554 90.5824 90.6497 90.7451 90.9027 91.2769 91.6804 91.8138 92.1439 92.1688 92.3683 92.7069 93.0670 93.2430 93.3174 93.5540 93.7299 94.0011 94.1837 94.5127 94.8308 94.9387 95.1679 95.4216 95.5272 96.0250 96.3391 96.5495 96.8057 97.2627 97.5146 97.5345 97.8026 97.8538 98.1773 98.2838 98.4302 98.4751 99.2191 99.2661 99.5732 99.7290 99.9166 100.2132 100.3241 100.4059 100.5029 100.6582 101.0896 101.1704 101.5733 101.5834 101.9085 102.4476 102.9164 103.0368 103.2107 103.5123 103.8486 104.1754 104.5415 105.0744 105.3491 105.4890 105.8139 105.8817 106.2335 106.2915 106.4038 106.5634 106.8358 107.3574 107.5040 107.7032 107.8702 108.2915 108.4922 108.7585 108.8630 108.9448 109.1497 109.4665 109.8091 110.3094 110.5131 110.6522 110.8338 111.1668 111.3605 111.5242 111.9905 112.0327 112.2544 112.6562 112.6988 113.1826 113.3013 113.4750 113.6659 113.9402 114.1005 114.1703 114.4829 114.7053 114.9674 115.1335 115.5573 115.7001 115.9204 116.0646 116.3777 117.3005 117.4290 117.7051 117.7708 118.0439 118.5240 118.6845 119.2090 119.3408 119.6970 119.8468 120.0593 120.4056 120.4731 120.9267 121.1832 121.4638 121.9159 122.2576 122.3289 122.4383 122.5400 122.7950 123.2251 123.5618 125.0742 126.3896 126.5102 126.6918 126.9512 126.9858 127.0458 127.1295 128.1576 128.2921 128.7463 129.3854 129.5565 129.7414 130.8731 131.4731 131.7494 132.7591 132.9562 133.2475 133.4469 133.7751 134.0005 134.0164 134.0631 134.3947 134.7022 134.8155 135.0006 135.1072 135.6728 135.9434 136.5402 136.7411 137.3405 138.3738 138.4578 140.2247 140.6129 141.0450 141.9566 142.1744 142.3609 142.7806 142.9569 143.2164 143.2599 143.4608 143.5674 143.7143 144.0764 144.2319 144.6189 144.8681 145.5256 146.4364 146.7891 147.1554 147.2214 147.3643 147.7307 147.8430 148.1298 148.2827 148.3680 148.5208 148.5787 148.8191 149.0079 149.1797 150.1330 150.4206 150.5172 150.7687 151.2469 151.4966 152.5836 152.6204 152.9419 153.3166 153.7025 154.0068 154.4211 154.9465 155.3042 155.8919 156.0007 156.7076 156.7855 156.9240 157.4265 158.2294 158.3852 158.8839 159.8274 160.7515 161.9512 162.7026 163.2664 164.7321 165.2188 168.4028 169.1157 169.7541 170.4861 172.3073 173.8165 175.2263 176.6207 177.0576 177.3427 180.4578 180.8113 182.8719 183.6004 184.0481 185.8903 186.6949 187.3603 189.9377 191.1986 191.3435 192.4641 192.6148 193.1607 197.3848 199.4603 200.0997 201.5450 203.3870 204.2685 221.4990 222.0859 222.6231 222.8833 223.3878 223.4225 223.8410 224.0378 224.4195 226.3697 227.1899 227.9260 228.9803 229.2975 230.5592 230.6209 232.8037 238.6950 294.8087 295.1675 295.7928 297.3152 297.5649 299.1986 311.9716 312.4660 313.6717 470.7139 611.3002 617.9063 622.8234 630.9129 633.0857 634.7695 635.1175 635.7163 636.4974 646.7372 646.8861 651.8640 706.7605 712.8534 717.1935 1196.6780 1203.5025 1205.5818 1206.6489 -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 33 Cl Cl Cl P O O O O C 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 -0.059168 -0.076707 -0.077966 0.924402 -0.306340 -0.360387 -0.347499 -0.591686 0.003805 0.131614 0.037331 0.049264 0.037243 -0.151890 -0.245304 -0.256300 -0.117490 -0.157670 0.099012 -0.067854 0.105136 0.099190 0.097244 0.105667 0.154925 0.081908 0.090470 0.099511 0.105767 0.084416 0.086174 0.123617 0.147273 0.152291 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 Cl Cl Cl P O O O O C 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 17.0592 17.0767 17.0780 14.0756 8.3063 8.3604 8.3475 8.5917 5.9962 5.8684 5.9627 5.9507 5.9628 6.1519 6.2453 6.2563 6.1175 6.1577 5.9010 6.0679 0.8949 0.9008 0.9028 0.8943 0.8451 0.9181 0.9095 0.9005 0.8942 0.9156 0.9138 0.8764 0.8527 0.8477 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 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 -0.0592 -0.0767 -0.0780 0.9244 -0.3063 -0.3604 -0.3475 -0.5917 0.0038 0.1316 0.0373 0.0493 0.0372 -0.1519 -0.2453 -0.2563 -0.1175 -0.1577 0.0990 -0.0679 0.1051 0.0992 0.0972 0.1057 0.1549 0.0819 0.0905 0.0995 0.1058 0.0844 0.0862 0.1236 0.1473 0.1523 1.2614 1.2267 1.2429 5.6127 2.1289 2.1160 2.1017 1.9742 3.5584 3.8370 3.8651 3.8667 3.9210 3.9041 3.9054 3.9187 4.0520 3.9685 3.8670 4.0298 0.9913 1.0019 0.9996 0.9921 1.0054 1.0142 1.0063 1.0095 1.0098 1.0021 1.0160 1.0203 1.0028 1.0001 1.2614 1.2267 1.2429 5.6127 2.1289 2.1160 2.1017 1.9742 3.5584 3.8370 3.8651 3.8667 3.9210 3.9041 3.9054 3.9187 4.0520 3.9685 3.8670 4.0298 0.9913 1.0019 0.9996 0.9921 1.0054 1.0142 1.0063 1.0095 1.0098 1.0021 1.0160 1.0203 1.0028 1.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0865 1.0227 1.1421 1.0993 1.2318 1.2207 1.8599 0.9977 0.8614 0.8520 0.9378 1.2999 1.3235 1.8696 0.9610 0.9783 0.9973 0.9659 0.9916 0.9785 1.4189 1.4392 0.9892 0.9806 0.9860 0.9822 0.9847 0.9862 0.9858 1.3858 0.9653 1.3639 0.9880 0.9664 0 12 1 18 2 19 3 4 3 5 3 6 3 7 4 9 5 10 6 11 8 9 8 12 8 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 12 16 13 17 13 24 14 25 14 26 14 27 15 28 15 29 15 30 16 18 16 31 17 18 17 32 19 33 -0.020769743 -2488.819684160077 27.45095 -25.89629 1.55466 8.25570 -8.38907 -0.13336 -14.61707 13.46272 -1.15435 1.94095 4.93350