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:-.6174,.0701,2.9326;-4.7557,2.0907,.1937;-.9261,-3.4853,-.0586;2.2456,.2295,-.704;1.4037,-.3614,.546;3.0178,1.4343,-.0242;3.3584,-.8881,-.846;1.443,.5461,-1.9023;-.9866,-.3717,.2929;.2793,-1.1261,.3076;2.507,2.7864,-.0807;4.1941,-.9808,-2.0233;-1.4662,.254,1.4406;-1.7062,-.2207,-.8878;1.2061,2.9666,.6635;3.6517,-2.0061,-2.9861;-2.6245,1.0127,1.4255;-2.868,.5303,-.9309;-3.3115,1.1438,.2294;.4174,-2.4352,.1452;3.2934,3.3912,.3671;2.4078,3.089,-1.1245;4.298,-.0049,-2.5035;5.1782,-1.2698,-1.656;-1.348,-.6937,-1.7924;.3734,2.4542,.1803;1.2792,2.6267,1.6964;.9635,4.0301,.68;3.5535,-2.9837,-2.5127;2.6807,-1.7117,-3.385;4.341,-2.11,-3.8251;-2.9831,1.4879,2.3281;-3.4121,.6384,-1.859;1.3814,-2.9272,.1599; 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 2279.8525798559 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 7.424e-06 Time for diagonalization 0.231 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 0.399 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:-.6174,.0701,2.9326;-4.7557,2.0907,.1937;-.9261,-3.4853,-.0586;2.2456,.2295,-.704;1.4037,-.3614,.546;3.0178,1.4343,-.0242;3.3584,-.8881,-.846;1.443,.5461,-1.9023;-.9866,-.3717,.2929;.2793,-1.1261,.3076;2.507,2.7864,-.0807;4.1941,-.9808,-2.0233;-1.4662,.254,1.4406;-1.7062,-.2207,-.8878;1.2061,2.9666,.6635;3.6517,-2.0061,-2.9861;-2.6245,1.0127,1.4255;-2.868,.5303,-.9309;-3.3115,1.1438,.2294;.4174,-2.4352,.1452;3.2934,3.3912,.3671;2.4078,3.089,-1.1245;4.298,-.0049,-2.5035;5.1782,-1.2698,-1.656;-1.348,-.6937,-1.7924;.3734,2.4542,.1803;1.2792,2.6267,1.6964;.9635,4.0301,.68;3.5535,-2.9837,-2.5127;2.6807,-1.7117,-3.385;4.341,-2.11,-3.8251;-2.9831,1.4879,2.3281;-3.4121,.6384,-1.859;1.3814,-2.9272,.1599; 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:-.6174,.0701,2.9326;-4.7557,2.0907,.1937;-.9261,-3.4853,-.0586;2.2456,.2295,-.704;1.4037,-.3614,.546;3.0178,1.4343,-.0242;3.3584,-.8881,-.846;1.443,.5461,-1.9023;-.9866,-.3717,.2929;.2793,-1.1261,.3076;2.507,2.7864,-.0807;4.1941,-.9808,-2.0233;-1.4662,.254,1.4406;-1.7062,-.2207,-.8878;1.2061,2.9666,.6635;3.6517,-2.0061,-2.9861;-2.6245,1.0127,1.4255;-2.868,.5303,-.9309;-3.3115,1.1438,.2294;.4174,-2.4352,.1452;3.2934,3.3912,.3671;2.4078,3.089,-1.1245;4.298,-.0049,-2.5035;5.1782,-1.2698,-1.656;-1.348,-.6937,-1.7924;.3734,2.4542,.1803;1.2792,2.6267,1.6964;.9635,4.0301,.68;3.5535,-2.9837,-2.5127;2.6807,-1.7117,-3.385;4.341,-2.11,-3.8251;-2.9831,1.4879,2.3281;-3.4121,.6384,-1.859;1.3814,-2.9272,.1599; 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 2010 GEPOL Volume 2481.1117 GEPOL Surface-area 1360.9507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2488.80088301 2279.85257986 -4768.65346287 -7964.10731320 3195.45385033 -0.02287807 -4971.50305118 2482.70216816 2.00245648 92.000149920412 92.000149920412 184.000299840824 -152.808654620758 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 -2765.5039 -2765.5031 -2765.4580 -2103.3233 -524.8861 -524.4637 -524.4624 -522.7761 -282.1575 -281.9387 -281.8563 -281.4101 -281.2940 -281.2606 -280.6905 -280.4082 -280.3518 -280.2258 -279.3077 -279.2850 -260.7763 -260.7666 -260.7307 -199.6135 -199.6063 -199.5658 -199.3764 -199.3679 -199.3653 -199.3541 -199.3313 -199.3213 -184.5263 -134.2855 -134.2631 -134.2171 -33.6538 -32.1748 -31.6789 -29.8558 -28.3505 -27.4270 -27.2413 -26.0194 -24.6733 -24.1524 -23.8012 -23.7261 -22.9714 -21.3058 -20.4393 -20.2771 -19.9288 -19.2811 -18.2603 -17.8067 -17.0839 -16.8656 -16.5689 -16.2941 -16.0491 -15.9328 -15.6504 -15.2850 -14.9780 -14.7839 -14.6938 -14.6120 -14.3984 -14.1895 -13.5746 -13.4592 -13.3432 -13.0811 -13.0017 -12.9392 -12.8332 -12.7312 -12.4451 -12.1073 -11.8560 -11.7694 -11.7074 -11.5176 -11.4853 -11.3236 -11.2567 -11.1367 -10.9840 -9.7819 -9.4818 -9.0933 0.7576 1.1290 1.9727 2.5178 2.9743 3.3272 3.6374 3.7913 3.8813 4.2189 4.2614 4.5233 4.5966 4.7867 4.9549 5.0309 5.2252 5.3101 5.4301 5.5285 5.6001 5.7188 5.8296 6.0061 6.1064 6.2929 6.4725 6.6042 6.7620 6.9471 7.0693 7.2137 7.4747 7.5905 7.6910 7.9102 8.0834 8.2015 8.3357 8.4462 8.5130 8.6169 8.7083 8.8910 9.0290 9.1585 9.2644 9.5560 9.5643 9.6823 9.8659 9.9746 10.1635 10.3107 10.3738 10.4610 10.6706 10.9243 11.0682 11.1277 11.3985 11.4663 11.5835 11.6731 11.8491 11.9600 12.0033 12.0881 12.3375 12.3847 12.4413 12.6722 12.7557 12.8448 13.0280 13.0947 13.1907 13.3775 13.4849 13.6167 13.6816 13.7639 13.8065 14.0873 14.1146 14.1851 14.2902 14.3702 14.5401 14.6517 14.7725 14.9349 14.9917 15.2010 15.2797 15.3782 15.6336 15.8202 15.8841 16.0685 16.1156 16.3863 16.4835 16.6187 16.8519 16.9779 17.2114 17.3758 17.5158 17.5518 17.7659 17.9232 18.0690 18.1413 18.3424 18.5321 18.6844 19.0647 19.0882 19.3907 19.5117 19.7250 19.8489 19.9412 20.2601 20.4036 20.7485 20.9164 21.0511 21.1382 21.4982 21.6404 21.9526 21.9955 22.1497 22.2987 22.5290 22.6585 22.8599 23.0584 23.3149 23.4265 23.4736 23.6662 23.8348 24.1717 24.2676 24.5360 24.7710 24.8109 25.0079 25.2649 25.4488 25.5963 25.8968 25.9883 26.3515 26.3594 26.6087 26.8498 27.1254 27.4928 27.5957 27.6915 27.7802 27.9430 28.0472 28.1951 28.4178 28.8135 28.8470 29.0550 29.1184 29.2145 29.6188 29.7887 29.8807 30.0814 30.1172 30.5033 30.6414 31.0549 31.0806 31.2673 31.4365 31.5008 31.9791 32.1605 32.2310 32.4080 32.5994 32.8703 32.9605 33.1934 33.4831 33.6112 33.8930 33.9391 34.1324 34.4153 34.5990 34.7707 35.0825 35.1942 35.3239 35.5422 35.7426 35.8704 36.3243 36.4350 36.6740 36.8930 37.0413 37.5365 37.7248 37.8192 37.9247 38.0761 38.2917 38.4186 38.5898 38.8810 39.0721 39.1309 39.2871 39.7105 39.8420 39.9173 40.1611 40.4573 40.7811 40.8067 41.0751 41.1780 41.5475 41.6485 41.6936 41.8831 42.0206 42.3849 42.4746 42.6572 42.6890 43.0246 43.2705 43.2909 43.4616 43.8381 44.1283 44.3115 44.4419 44.7151 44.8472 44.9382 45.2014 45.5532 45.7430 45.8659 46.0433 46.1443 46.2703 46.4056 46.5747 46.9026 47.0650 47.4040 47.5528 47.8417 48.1744 48.5379 48.8612 48.8973 48.9786 49.5454 49.9002 50.2442 50.4465 50.6542 50.8021 51.1027 51.3431 51.4677 51.6976 51.7903 51.8954 52.0874 52.2064 52.4092 52.4876 52.8162 52.9576 53.1337 53.2079 53.4909 53.5950 53.8453 53.9761 54.3247 54.6041 55.0819 55.3366 55.6862 55.9346 56.3126 56.6727 56.8386 56.9737 57.1488 57.4643 57.5977 57.7917 57.9564 58.0776 58.2052 58.4367 58.6769 59.0056 59.1050 59.2712 59.4064 59.4950 59.7245 59.8284 59.9600 60.1716 60.4027 60.6261 60.8145 61.1940 61.3156 61.4918 61.9155 62.0569 62.2497 62.4035 62.7417 62.8832 62.9733 63.4779 63.5610 63.7417 63.8634 64.0565 64.1223 64.2566 64.4899 64.6554 65.0921 65.2239 65.3461 65.5084 65.5413 65.7751 66.0260 66.1798 66.4454 66.5454 66.9360 67.2024 67.6123 67.8885 68.3390 68.3694 68.5363 68.8320 69.1424 69.4603 69.8718 70.2616 70.4658 70.5759 71.1873 71.6105 72.2489 72.3834 72.6664 73.2694 73.3918 73.6923 73.8834 74.3739 74.8200 74.8231 75.1558 75.3688 75.5802 75.6853 76.0272 76.5382 77.4080 77.7538 77.8384 78.2109 78.6221 78.9009 79.1056 79.4387 79.5712 79.7738 79.9855 80.1654 80.3050 80.5771 80.6518 80.8545 80.9898 81.0475 81.4056 81.5208 81.7634 82.0106 82.4007 82.4996 82.5627 82.8962 83.0265 83.0508 83.2878 83.4025 83.6770 83.8375 83.9098 83.9689 84.1280 84.4782 84.8168 84.9551 85.1425 85.2199 85.4842 85.5352 85.7419 85.9617 86.4069 86.5371 86.7069 86.8584 86.9107 87.1007 87.2151 87.4436 87.7717 87.9710 88.1576 88.3244 88.5979 88.9157 88.9599 89.2385 89.2960 89.4584 89.5455 89.9512 90.0985 90.2185 90.3411 90.4371 90.8003 90.8242 91.1105 91.6515 91.6948 92.1626 92.2507 92.4963 92.8367 92.9672 93.3570 93.5541 93.6838 93.8671 93.9854 94.1097 94.4335 94.5410 94.8577 95.2088 95.4036 95.5829 95.9226 96.2754 96.6379 96.8703 97.1579 97.4315 97.5336 97.8685 98.0088 98.2745 98.3560 98.4592 98.8437 98.9351 99.0888 99.2751 99.6667 100.0261 100.1558 100.1833 100.5318 100.5883 100.9050 101.1655 101.4433 101.5637 101.7802 101.8900 102.2897 102.4409 102.6755 103.2888 103.5034 103.7232 104.2682 104.4434 104.5303 105.0820 105.4975 105.7653 105.9318 106.1231 106.1493 106.3469 106.5480 106.8597 107.0353 107.2654 107.7108 107.9303 108.0968 108.3526 108.5681 108.6312 108.9448 109.0984 109.2306 109.9247 110.1433 110.4581 110.7071 110.9363 111.0477 111.2445 111.5907 111.9375 112.2760 112.5692 112.6858 112.8309 113.1755 113.2642 113.4136 113.5733 113.9191 114.0927 114.2239 114.4523 114.5566 114.8921 114.9073 115.3514 115.8935 116.0373 116.4163 116.5495 116.6843 117.5388 117.5681 117.9391 118.2387 118.3414 118.8099 119.0033 119.0903 119.4603 119.6728 119.9454 120.1711 120.5684 120.7634 121.2400 121.4345 121.6567 122.1011 122.2516 122.5054 122.8694 123.1562 123.4920 123.6762 124.9805 126.1107 126.2486 126.5091 126.6328 127.0567 127.2242 127.7430 128.1581 128.7947 129.1863 129.3745 129.7743 129.9954 130.8936 131.2297 131.7628 132.4850 132.8108 133.1655 133.3194 133.4527 133.6407 134.0721 134.2368 134.5040 134.5853 134.6950 135.0506 135.2956 135.5376 135.9187 136.5034 136.7800 137.7348 138.3512 138.6574 140.0070 140.5520 140.9942 141.7879 142.0948 142.3132 142.7648 142.8342 142.9916 143.2720 143.3269 143.5783 143.9711 144.1025 144.3677 144.4386 144.7211 145.1466 146.3812 146.6058 146.9156 147.2445 147.4856 147.6034 147.7346 148.0554 148.2769 148.3957 148.6937 148.9736 149.1064 149.4974 149.5366 150.2195 150.4645 150.6154 150.8895 151.1474 151.6879 152.2781 152.4491 152.6987 153.1734 153.6130 153.9470 154.3011 154.7168 155.2687 155.3111 155.8614 156.2637 156.7854 157.2893 157.7277 158.0797 158.6476 158.7421 159.7783 161.5149 162.2563 162.6169 163.4543 164.6116 165.1706 168.6969 169.5936 169.9576 170.5373 172.2140 173.0647 174.4758 176.4533 177.0648 177.3212 179.9435 180.1766 182.4274 182.9857 184.2995 185.9378 186.8316 188.0563 190.1557 190.7653 191.3604 192.3324 192.6087 193.8299 196.0542 199.5708 200.2420 201.5821 202.1677 203.8569 221.4554 222.1282 222.2752 222.8390 223.2364 223.3755 223.8912 223.9950 224.3776 226.4173 227.1237 227.7621 228.7855 229.1216 230.2129 230.5703 233.0571 238.3527 294.7959 295.0060 295.8923 297.1501 297.4408 298.3811 311.7065 312.4140 313.6155 469.1713 610.4506 618.9743 622.5970 631.4251 632.1680 634.2523 634.9029 635.7476 636.0584 646.4447 647.1814 651.5048 706.2735 712.7115 716.5867 1196.6681 1203.4000 1204.6385 1206.5867 -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 -0.063753 -0.077165 -0.071143 0.943439 -0.332565 -0.353811 -0.355085 -0.607924 0.034670 0.103268 0.042503 0.042733 0.021082 -0.148429 -0.247460 -0.249094 -0.118785 -0.137976 0.086593 -0.046391 0.107290 0.100990 0.097004 0.103696 0.155502 0.081245 0.087220 0.102855 0.088224 0.084442 0.099077 0.126774 0.147443 0.153531 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 17.0638 17.0772 17.0711 14.0566 8.3326 8.3538 8.3551 8.6079 5.9653 5.8967 5.9575 5.9573 5.9789 6.1484 6.2475 6.2491 6.1188 6.1380 5.9134 6.0464 0.8927 0.8990 0.9030 0.8963 0.8445 0.9188 0.9128 0.8971 0.9118 0.9156 0.9009 0.8732 0.8526 0.8465 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 -0.0638 -0.0772 -0.0711 0.9434 -0.3326 -0.3538 -0.3551 -0.6079 0.0347 0.1033 0.0425 0.0427 0.0211 -0.1484 -0.2475 -0.2491 -0.1188 -0.1380 0.0866 -0.0464 0.1073 0.1010 0.0970 0.1037 0.1555 0.0812 0.0872 0.1029 0.0882 0.0844 0.0991 0.1268 0.1474 0.1535 1.2581 1.2257 1.2464 5.5988 2.0788 2.1111 2.1165 1.9534 3.5748 3.8568 3.8557 3.8704 3.9467 3.9421 3.9028 3.9291 4.0349 3.9933 3.8859 4.0994 0.9914 1.0005 0.9976 0.9938 1.0065 1.0074 1.0113 1.0101 1.0029 1.0150 1.0085 1.0193 1.0030 1.0037 1.2581 1.2257 1.2464 5.5988 2.0788 2.1111 2.1165 1.9534 3.5748 3.8568 3.8557 3.8704 3.9467 3.9421 3.9028 3.9291 4.0349 3.9933 3.8859 4.0994 0.9914 1.0005 0.9976 0.9938 1.0065 1.0074 1.0113 1.0101 1.0029 1.0150 1.0085 1.0193 1.0030 1.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1030 1.0201 1.1526 1.0997 1.2360 1.2372 1.8290 0.8647 0.8575 0.8436 0.9535 1.3009 1.3322 1.9288 0.9579 0.9784 0.9993 0.9708 0.9887 0.9794 1.4318 1.4580 0.9775 0.9767 0.9854 0.9829 0.9874 0.9846 0.9847 1.3859 0.9690 1.3712 0.9767 0.9560 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 -0.020233937 -2488.821116951255 27.05926 -25.81063 1.24863 7.30725 -6.88426 0.42299 -16.15843 15.61634 -0.54208 1.42543 3.62317