Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 408.11630959999985 AuxInfo=1/0/N:25,17,19,21,24,14,23,13,15,18,20,16,22,1,2,4,5,6,11,12,9,10,7,8,3/E:(16,17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1/rA:32nClClSFFFO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3;s3;;;s3;s9s10;s3;s13;s14;s11;s13;s1s15;s17s18;s2s16;s16;s4s5s6s15;s12;s20s23;s21s23;s14;s11;s17;s19;s21;s24;s25;/rC:-1.4845,3.4525,-2.3925;.9121,-.9626,3.1771;-1.5315,-2.3991,-.2401;-3.3548,3.3238,.0849;-2.484,2.24,1.7204;-1.2836,3.6162,.5981;-1.1928,-3.3013,-1.3196;-2.7295,-2.6115,.544;5.3742,-.5969,-1.101;5.4426,.1095,.9117;-.3008,-2.4022,.8875;4.8851,-.4436,-.0068;-1.516,-.7445,-.8688;-1.8774,.2792,-.0054;-1.8607,1.589,-.4498;.9817,-1.9303,.6443;-1.1388,-.4899,-2.175;-1.4935,1.8477,-1.7733;-1.1331,.8193,-2.6268;1.6718,-1.2381,1.6498;1.6266,-2.1294,-.5772;-2.247,2.698,.4905;3.5476,-.9575,.2165;2.9488,-.7588,1.4499;2.8961,-1.637,-.7992;-2.1693,.0559,1.0119;-.6517,-2.3165,1.8364;-.8562,-1.2855,-2.8504;-.8468,1.0334,-3.6472;1.1506,-2.6939,-1.3648;3.4563,-.229,2.2435;3.3663,-1.808,-1.7566; 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 1308 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 906 ENuc 2817.3845999259 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 5.971e-06 Time for diagonalization 0.329 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.187 sec Total time needed 0.521 sec 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 408.11630959999985 AuxInfo=1/0/N:25,17,19,21,24,14,23,13,15,18,20,16,22,1,2,4,5,6,11,12,9,10,7,8,3/E:(16,17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1/rA:32nClClSFFFO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3;s3;;;s3;s9s10;s3;s13;s14;s11;s13;s1s15;s17s18;s2s16;s16;s4s5s6s15;s12;s20s23;s21s23;s14;s11;s17;s19;s21;s24;s25;/rC:-1.4845,3.4525,-2.3925;.9121,-.9626,3.1771;-1.5315,-2.3991,-.2401;-3.3548,3.3238,.0849;-2.484,2.24,1.7204;-1.2836,3.6162,.5981;-1.1928,-3.3013,-1.3196;-2.7295,-2.6115,.544;5.3742,-.5969,-1.101;5.4426,.1095,.9117;-.3008,-2.4022,.8875;4.8851,-.4436,-.0068;-1.516,-.7445,-.8688;-1.8774,.2792,-.0054;-1.8607,1.589,-.4498;.9817,-1.9303,.6443;-1.1388,-.4899,-2.175;-1.4935,1.8477,-1.7733;-1.1331,.8193,-2.6268;1.6718,-1.2381,1.6498;1.6266,-2.1294,-.5772;-2.247,2.698,.4905;3.5476,-.9575,.2165;2.9488,-.7588,1.4499;2.8961,-1.637,-.7992;-2.1693,.0559,1.0119;-.6517,-2.3165,1.8364;-.8562,-1.2855,-2.8504;-.8468,1.0334,-3.6472;1.1506,-2.6939,-1.3648;3.4563,-.229,2.2435;3.3663,-1.808,-1.7566; 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" 408.11630959999985 AuxInfo=1/0/N:25,17,19,21,24,14,23,13,15,18,20,16,22,1,2,4,5,6,11,12,9,10,7,8,3/E:(16,17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1/rA:32nClClSFFFO1O1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s3;s3;;;s3;s9s10;s3;s13;s14;s11;s13;s1s15;s17s18;s2s16;s16;s4s5s6s15;s12;s20s23;s21s23;s14;s11;s17;s19;s21;s24;s25;/rC:-1.4845,3.4525,-2.3925;.9121,-.9626,3.1771;-1.5315,-2.3991,-.2401;-3.3548,3.3238,.0849;-2.484,2.24,1.7204;-1.2836,3.6162,.5981;-1.1928,-3.3013,-1.3196;-2.7295,-2.6115,.544;5.3742,-.5969,-1.101;5.4426,.1095,.9117;-.3008,-2.4022,.8875;4.8851,-.4436,-.0068;-1.516,-.7445,-.8688;-1.8774,.2792,-.0054;-1.8607,1.589,-.4498;.9817,-1.9303,.6443;-1.1388,-.4899,-2.175;-1.4935,1.8477,-1.7733;-1.1331,.8193,-2.6268;1.6718,-1.2381,1.6498;1.6266,-2.1294,-.5772;-2.247,2.698,.4905;3.5476,-.9575,.2165;2.9488,-.7588,1.4499;2.8961,-1.637,-.7992;-2.1693,.0559,1.0119;-.6517,-2.3165,1.8364;-.8562,-1.2855,-2.8504;-.8468,1.0334,-3.6472;1.1506,-2.6939,-1.3648;3.4563,-.229,2.2435;3.3663,-1.808,-1.7566; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 1.7300 1.6280 1.8900 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 1755 GEPOL Volume 2507.0669 GEPOL Surface-area 1307.2225 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2528.21866452 2817.38459993 -5345.60326445 -9084.24122645 3738.63796200 -0.03009321 -5049.81644321 2521.59777868 2.00262567 104.000083582777 104.000083582777 208.000167165555 -168.160660512807 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8692 -2765.7986 -2426.8240 -675.6931 -675.6191 -675.6140 -524.5960 -524.5956 -523.9691 -523.9358 -399.5424 -394.2426 -286.9758 -282.4915 -282.2521 -282.1570 -281.6567 -281.3761 -281.3020 -281.1041 -280.9454 -280.8890 -280.7079 -280.6752 -280.5001 -261.1377 -261.0742 -224.4608 -199.9756 -199.9152 -199.7339 -199.7306 -199.6747 -199.6570 -168.8185 -168.7376 -168.7274 -39.5407 -37.6083 -36.9927 -36.9465 -34.4192 -32.6237 -31.3502 -29.9676 -28.6249 -28.1145 -27.1448 -27.0689 -25.4646 -25.3597 -24.5437 -24.0636 -22.9718 -22.7787 -21.6723 -20.9650 -20.7266 -20.2256 -19.7097 -19.5072 -19.4100 -19.0231 -18.6399 -18.3206 -18.2564 -17.8318 -17.4492 -17.3138 -16.8765 -16.5127 -16.2419 -16.1308 -16.0534 -15.7528 -15.6194 -15.4714 -15.1908 -15.1333 -14.9191 -14.7824 -14.6650 -14.4194 -14.3682 -14.3145 -13.8996 -13.3451 -13.2226 -13.1191 -12.8062 -12.5585 -12.4958 -12.2897 -12.0393 -11.9190 -11.7666 -11.7101 -11.6569 -11.6311 -11.2675 -10.4944 -9.9397 -9.9133 -9.2718 -0.7657 0.0430 0.4938 0.9972 1.8291 2.6110 2.6978 3.3495 3.6250 3.9603 4.0552 4.2049 4.4545 4.5167 4.8270 4.9933 5.1050 5.1896 5.3509 5.5151 5.7736 5.9389 6.1691 6.2716 6.4493 6.5142 6.7464 6.9318 7.0554 7.2838 7.5104 7.6092 7.7618 7.9605 8.0425 8.2399 8.3156 8.4157 8.5566 8.6505 8.7008 8.7616 8.9928 9.1073 9.1831 9.3486 9.4037 9.6854 9.7136 9.7732 9.9573 10.0374 10.2795 10.3624 10.4251 10.6989 10.9544 11.1021 11.1189 11.2482 11.3508 11.3653 11.4977 11.6504 11.7738 11.8216 11.8892 12.0016 12.0879 12.2190 12.3104 12.5326 12.6360 12.7374 12.8769 13.0531 13.1042 13.3027 13.3949 13.5168 13.8148 13.8611 13.8751 13.9991 14.3231 14.4087 14.4463 14.6484 14.7807 14.8494 15.0136 15.2688 15.4614 15.5927 15.7914 15.9033 15.9827 16.1866 16.3654 16.5029 16.5999 16.8202 16.9382 17.0271 17.1764 17.1875 17.3960 17.5182 17.5540 17.7236 17.8687 18.1924 18.4143 18.6240 18.6395 18.8388 19.0389 19.2432 19.4640 19.5148 19.5629 19.7069 19.8894 20.1905 20.4053 20.5189 20.6008 20.7620 20.8382 20.8427 21.1599 21.3528 21.3769 21.5758 21.6677 21.7851 21.9995 22.0708 22.2241 22.3805 22.4674 22.5551 22.7705 22.9924 23.0593 23.2934 23.4282 23.5493 23.6607 23.9057 24.0583 24.3475 24.3983 24.6384 24.7674 25.0587 25.2493 25.4229 25.4917 25.7337 25.9733 26.0482 26.2973 26.4025 26.5760 26.6879 26.9206 27.1040 27.3443 27.4690 27.5453 27.9428 28.0334 28.4288 28.5804 28.7365 28.9261 28.9591 29.0728 29.4287 29.6425 29.7837 29.8730 30.1665 30.4799 30.8015 30.9065 31.0426 31.6993 31.7972 31.8893 31.9892 32.2312 32.3039 32.4319 32.6517 32.9330 33.1508 33.2262 33.7776 33.9886 34.2140 34.5826 34.7989 34.9533 35.2548 35.4447 35.6834 35.9490 36.1150 36.3691 36.4307 36.7213 36.8064 37.0948 37.1369 37.3399 37.7786 37.8731 38.0081 38.2814 38.3447 38.6067 38.7224 38.8967 39.0959 39.2987 39.3662 39.7290 39.7716 39.9241 40.4123 40.9476 41.0372 41.3975 41.4501 41.6089 41.6424 42.1305 42.3608 42.5738 42.8103 43.0935 43.2749 43.4609 43.7273 43.8263 44.1877 44.4852 44.9766 45.2957 45.4307 45.5994 45.7122 45.8841 46.0699 46.2145 46.4616 46.6674 46.8337 46.9281 47.1669 47.3081 47.5617 47.6712 47.9546 48.2402 48.3505 48.4989 48.9253 48.9835 49.2895 49.5953 49.6370 50.1695 50.3249 50.3594 50.5893 50.6622 50.9216 51.0868 51.2892 51.4584 51.5894 51.7904 52.1045 52.1406 52.5421 52.6887 52.8622 52.9716 53.0628 53.4959 53.6383 53.7506 53.9606 54.1523 54.3945 54.6065 54.9976 55.5005 55.6185 55.6407 55.9882 56.1180 56.1705 56.2431 56.5241 56.5639 56.8404 56.9053 57.2770 57.7357 58.0277 58.3873 58.5956 58.7610 59.0203 59.0537 59.2324 59.3029 59.3999 59.6279 59.6991 59.7387 60.0298 60.3308 60.3640 60.4647 60.6535 60.7702 60.7940 61.0108 61.2988 61.4749 61.5524 62.0939 62.4089 62.5942 62.8174 63.0978 63.1776 63.2048 63.4761 63.7517 64.1082 64.2402 64.6090 64.6671 64.8291 64.9712 65.0747 65.3422 65.5601 65.7917 65.9678 66.2191 66.2955 66.5340 67.1179 67.2321 67.4252 67.5238 67.8450 68.0541 68.1345 68.3705 68.5656 68.9307 69.7261 70.1608 70.2454 70.4147 70.7163 71.1702 71.2185 71.6406 72.0241 72.4245 72.5926 73.3931 73.4790 73.9117 74.5760 74.7359 75.2990 75.5638 75.7240 76.0650 76.2122 76.4521 76.7024 77.0786 77.1818 77.5707 77.9244 78.0856 78.4167 78.5888 78.6057 78.8168 79.1337 79.4057 79.5983 79.8579 79.9079 80.0189 80.1269 80.2078 80.5689 80.7752 80.9273 81.0377 81.2645 81.4372 81.7383 81.8748 82.1494 82.2774 82.4851 82.8422 82.8771 83.0731 83.1712 83.2545 83.5328 83.6198 83.7628 84.0087 84.2279 84.3985 84.6517 84.8269 85.2572 85.5930 85.6346 85.7872 85.8822 86.1608 86.2906 86.4303 86.5819 86.6592 86.8574 87.4568 87.6224 87.8149 88.0172 88.0641 88.2817 88.5368 88.8193 88.8404 89.0157 89.2552 89.4132 89.5562 89.7880 89.9873 90.0926 90.1795 90.3995 90.4694 90.8115 90.9451 90.9675 91.3440 91.5824 91.6842 91.7787 92.2538 92.4145 92.5859 92.8408 93.0464 93.1641 93.4767 93.5964 93.7173 93.9821 94.1850 94.3559 94.4868 94.6870 94.9361 95.1367 95.4256 95.6086 95.8567 95.9248 96.1429 96.4083 96.7256 96.8931 97.2604 97.3293 97.6971 97.8352 97.9204 98.1470 98.5376 98.7011 98.9790 99.1651 99.4842 99.5118 99.9450 100.4076 100.7060 101.4513 101.9084 102.1318 102.4614 102.6740 103.0297 103.6460 103.6934 103.8176 104.1765 104.5226 104.6799 104.9829 105.0461 105.4659 105.5392 105.7682 106.1630 106.2986 106.5759 106.8228 107.0621 107.2771 107.5132 107.6745 107.7486 108.3084 108.9152 109.0515 109.2671 109.3393 109.5804 110.0256 110.3184 110.3553 110.4219 110.8133 111.0062 111.1365 111.2650 111.6912 112.0120 112.2716 112.6740 112.9850 113.1229 113.3204 113.4029 113.8553 114.2760 114.4231 114.8200 115.2048 115.3714 115.6546 115.9894 116.0450 116.4160 116.5937 116.6523 117.1400 117.3698 117.4186 117.6436 117.9263 118.0018 118.4634 118.5774 119.0607 119.2312 119.4436 120.0190 120.2664 120.8673 121.0977 121.4553 121.7916 121.8874 122.0858 122.8467 123.1453 123.6942 124.2873 124.3231 124.7183 125.4007 125.8552 126.2589 126.4962 127.1221 127.3966 127.4220 127.8634 128.3131 129.0582 129.4172 130.0252 130.3819 130.7727 131.2537 131.5204 131.6315 132.3839 132.5465 132.5925 132.8765 134.0540 134.5729 134.9763 135.2104 135.4735 135.6578 136.0635 136.2658 136.7874 137.1260 137.8804 138.0652 138.3171 138.9719 140.2514 140.5952 140.8930 141.1518 141.7632 141.8388 142.0289 142.0534 142.2045 142.3277 142.4896 142.6010 142.6791 142.9528 143.3834 143.7801 144.2141 144.6681 144.8806 145.8171 146.1629 146.5345 146.8694 147.2305 147.3264 147.4213 147.6908 147.9992 148.1912 148.9461 149.4175 149.7416 150.3862 150.8445 151.0894 152.5387 152.6574 152.9450 153.4040 153.7895 153.9189 154.1483 154.3284 155.2887 155.4064 155.6459 156.2228 156.3238 157.3007 158.0569 158.5001 159.5421 160.4580 160.8444 163.9256 164.9705 165.7237 166.8022 167.9190 171.3538 172.1889 172.4957 173.4893 174.2839 175.0101 175.7512 175.7970 177.2107 177.6517 177.9492 178.2221 178.5730 180.5145 184.7757 185.7772 186.0373 187.1806 187.2307 188.3228 188.4029 188.5639 188.6411 188.7599 188.8517 189.0610 189.0707 189.2038 189.4202 189.6236 189.9528 191.0998 191.5142 191.9356 192.1812 192.2845 193.0415 194.4696 195.1394 196.6300 196.7752 197.0608 201.1633 202.9470 202.9924 204.4633 205.8118 206.0829 206.4931 206.5919 208.3205 209.1237 210.0346 213.3888 216.0637 221.4291 221.5783 223.2824 223.4456 223.5085 223.7143 227.1772 227.5689 227.7892 228.4215 228.9010 229.5706 229.6143 232.4816 233.2025 235.5739 238.6857 240.9212 241.3598 244.3690 245.9513 246.8574 247.4323 250.0804 251.5691 258.5096 263.6847 275.8031 294.7135 294.8397 298.0421 298.3155 312.5402 312.6993 610.4603 616.1868 617.4339 625.3904 627.7113 628.4504 630.9227 632.7121 633.9197 634.1315 636.1323 636.3050 651.8180 652.4026 714.5097 714.7843 890.4967 895.1170 1192.5306 1199.4497 1202.6729 1204.3143 1556.9842 1560.1753 1564.0316 -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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H -0.032888 -0.063727 0.874704 -0.168790 -0.172680 -0.169598 -0.488575 -0.499910 -0.380035 -0.380909 -0.176541 0.532745 -0.002219 -0.090547 -0.058499 0.129914 -0.104900 0.031078 -0.105547 0.026778 -0.232895 0.530530 0.001414 -0.042027 -0.072968 0.131737 0.183650 0.159993 0.149551 0.179242 0.147158 0.164762 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 17.0329 17.0637 15.1253 9.1688 9.1727 9.1696 8.4886 8.4999 8.3800 8.3809 7.1765 6.4673 6.0022 6.0905 6.0585 5.8701 6.1049 5.9689 6.1055 5.9732 6.2329 5.4695 5.9986 6.0420 6.0730 0.8683 0.8163 0.8400 0.8504 0.8208 0.8528 0.8352 17.0000 17.0000 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0329 -0.0637 0.8747 -0.1688 -0.1727 -0.1696 -0.4886 -0.4999 -0.3800 -0.3809 -0.1765 0.5327 -0.0022 -0.0905 -0.0585 0.1299 -0.1049 0.0311 -0.1055 0.0268 -0.2329 0.5305 0.0014 -0.0420 -0.0730 0.1317 0.1837 0.1600 0.1496 0.1792 0.1472 0.1648 1.2913 1.2628 5.8333 1.1302 1.1327 1.1295 2.0025 2.0009 1.8792 1.8795 3.0997 4.1624 3.7015 3.9733 3.7421 3.8967 3.9860 4.0357 4.0010 4.0248 4.0273 4.4593 3.8648 4.0569 4.0794 1.0367 1.0442 1.0065 1.0013 1.0032 1.0271 1.0127 1.2913 1.2628 5.8333 1.1302 1.1327 1.1295 2.0025 2.0009 1.8792 1.8795 3.0997 4.1624 3.7015 3.9733 3.7421 3.8967 3.9860 4.0357 4.0010 4.0248 4.0273 4.4593 3.8648 4.0569 4.0794 1.0367 1.0442 1.0065 1.0013 1.0032 1.0271 1.0127 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1364 1.0986 1.8552 1.8666 1.0141 0.9050 1.1388 1.1343 1.1361 0.1872 1.5820 1.5808 1.0594 0.9378 0.9974 1.3483 1.3606 1.4112 0.9495 1.3183 0.9883 1.3180 1.3398 1.4438 0.9661 1.4201 0.9685 1.4747 1.5263 0.9429 1.4067 1.3903 0.9129 0.9324 0 17 1 19 2 6 2 7 2 10 2 12 3 21 4 21 5 21 8 9 8 11 9 11 10 15 10 26 11 22 12 13 12 16 13 14 13 25 14 17 14 21 15 19 15 20 16 18 16 27 17 18 18 28 19 23 20 24 20 29 22 23 22 24 23 30 24 31 -0.018829958 -2528.237494480169 10.76878 -11.22740 -0.45862 -18.69620 18.62401 -0.07219 -7.53012 7.02641 -0.50371 0.68503 1.74122