Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 32 33 34 35 36 37 38 Cl Cl O N N N C C C 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 H H H H 1 1 2 3 3 3 4 4 4 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 5 5 5 5 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.2396,-2.7879,.0861;5.4387,.5467,.1605;-3.3167,1.088,-1.4635;-1.2104,1.1264,.4215;-1.782,2.3367,.3682;-.6215,2.2471,2.2031;-3.6768,-.8856,.0092;-2.7922,-.1536,-1.0318;-2.9573,-2.1612,.4456;-4.985,-1.2801,-.6863;-4.0092,-.0344,1.2357;-1.3812,.1353,-.5885;-.3148,-.4983,-1.0663;1.0909,-.2254,-.739;-.5085,1.1046,1.5529;1.9133,-1.2287,-.2321;1.6541,1.0293,-.9621;-1.4192,2.9921,1.452;3.25,-1.0072,.0502;2.9871,1.2789,-.6878;3.7732,.2544,-.1838;-2.6908,-.8361,-1.8851;-2.042,-1.9532,1.0023;-3.6043,-2.7513,1.0965;-2.692,-2.79,-.4079;-4.8013,-1.8539,-1.5974;-5.6057,-.4195,-.9492;-5.5878,-1.9014,-.0223;-4.7461,-.5553,1.8502;-4.4447,.9306,.9711;-3.1463,.1405,1.8797;-.5106,-1.2956,-1.775;-2.435,2.5627,-.3833;.0508,.2379,1.8699;1.0429,1.8225,-1.3739;-1.7521,3.9957,1.6643;3.8681,-1.801,.4469;3.4056,2.2583,-.8737;-4.2473,.9909,-1.6973; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 925 ENuc 2006.4575418371 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 7.185e-06 Time for diagonalization 0.790 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.309 sec Total time needed 2.136 sec 17 17 8 7 7 7 6 6 6 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 1 1 1 1 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.2396,-2.7879,.0861;5.4387,.5467,.1605;-3.3167,1.088,-1.4635;-1.2104,1.1264,.4215;-1.782,2.3367,.3682;-.6215,2.2471,2.2031;-3.6768,-.8856,.0092;-2.7922,-.1536,-1.0318;-2.9573,-2.1612,.4456;-4.985,-1.2801,-.6863;-4.0092,-.0344,1.2357;-1.3812,.1353,-.5885;-.3148,-.4983,-1.0663;1.0909,-.2254,-.739;-.5085,1.1046,1.5529;1.9133,-1.2287,-.2321;1.6541,1.0293,-.9621;-1.4192,2.9921,1.452;3.25,-1.0072,.0502;2.9871,1.2789,-.6878;3.7732,.2544,-.1838;-2.6908,-.8361,-1.8851;-2.042,-1.9532,1.0023;-3.6043,-2.7513,1.0965;-2.692,-2.79,-.4079;-4.8013,-1.8539,-1.5974;-5.6057,-.4195,-.9492;-5.5878,-1.9014,-.0223;-4.7461,-.5553,1.8502;-4.4447,.9306,.9711;-3.1463,.1405,1.8797;-.5106,-1.2956,-1.775;-2.435,2.5627,-.3833;.0508,.2379,1.8699;1.0429,1.8225,-1.3739;-1.7521,3.9957,1.6643;3.8681,-1.801,.4469;3.4056,2.2583,-.8737;-4.2473,.9909,-1.6973; 1 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" 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:39nClClONNN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s5;s15;s17;s18;s19;s20;s3;/rC:1.2396,-2.7879,.0861;5.4387,.5467,.1605;-3.3167,1.088,-1.4635;-1.2104,1.1264,.4215;-1.782,2.3367,.3682;-.6215,2.2471,2.2031;-3.6768,-.8856,.0092;-2.7922,-.1536,-1.0318;-2.9573,-2.1612,.4456;-4.985,-1.2801,-.6863;-4.0092,-.0344,1.2357;-1.3812,.1353,-.5885;-.3148,-.4983,-1.0663;1.0909,-.2254,-.739;-.5085,1.1046,1.5529;1.9133,-1.2287,-.2321;1.6541,1.0293,-.9621;-1.4192,2.9921,1.452;3.25,-1.0072,.0502;2.9871,1.2789,-.6878;3.7732,.2544,-.1838;-2.6908,-.8361,-1.8851;-2.042,-1.9532,1.0023;-3.6043,-2.7513,1.0965;-2.692,-2.79,-.4079;-4.8013,-1.8539,-1.5974;-5.6057,-.4195,-.9492;-5.5878,-1.9014,-.0223;-4.7461,-.5553,1.8502;-4.4447,.9306,.9711;-3.1463,.1405,1.8797;-.5106,-1.2956,-1.775;-2.435,2.5627,-.3833;.0508,.2379,1.8699;1.0429,1.8225,-1.3739;-1.7521,3.9957,1.6643;3.8681,-1.801,.4469;3.4056,2.2583,-.8737;-4.2473,.9909,-1.6973; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2233 GEPOL Volume 2387.8166 GEPOL Surface-area 1279.9667 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1742.23788497 2006.45754184 -3748.69542681 -6351.57501268 2602.87958587 -0.09636192 -3479.45720469 1737.21931972 2.00288885 85.000081479756 85.000081479756 170.000162959512 -122.759659244748 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8453 -2765.6931 -524.2462 -396.9695 -396.5333 -393.8407 -283.1841 -283.1755 -282.2201 -282.1825 -282.1210 -281.9605 -281.1322 -281.0915 -280.7099 -280.6800 -280.5437 -280.4836 -279.4917 -279.4869 -279.4504 -261.1157 -260.9653 -199.9518 -199.8012 -199.7170 -199.7053 -199.5655 -199.5554 -35.3836 -32.0943 -29.9908 -28.9121 -28.5951 -27.6378 -26.5199 -26.1958 -25.5968 -24.3075 -23.9263 -22.6545 -22.3044 -22.1426 -22.0762 -21.9361 -21.5333 -20.5379 -19.8217 -18.8411 -18.5584 -18.2264 -17.9532 -17.4239 -16.9996 -16.8745 -16.4434 -16.1063 -15.9745 -15.7849 -15.6434 -15.0832 -15.0597 -14.8019 -14.6204 -14.5121 -13.8059 -13.4660 -13.3732 -13.1988 -13.1375 -13.1183 -12.8333 -12.7757 -12.4664 -12.3380 -12.2010 -12.0282 -11.8163 -11.7662 -11.6301 -11.5919 -10.9940 -10.5789 -9.8928 -9.3436 -0.2331 0.5697 0.7839 1.5876 2.0947 2.2439 2.6253 3.3575 3.4156 3.5063 3.7945 3.8133 4.0981 4.2738 4.4630 4.4727 4.5562 4.6210 4.9681 4.9891 5.1570 5.3940 5.4565 5.5554 5.6621 5.7264 6.0528 6.1200 6.2475 6.3501 6.3918 6.5428 6.6336 6.6914 6.9475 7.0519 7.1392 7.3119 7.3942 7.5327 7.7010 7.9719 8.0641 8.1948 8.3675 8.3996 8.6601 8.8846 8.9199 8.9386 9.0556 9.1989 9.4496 9.4854 9.7167 9.9318 9.9920 10.0701 10.1484 10.3333 10.3992 10.5799 10.7092 10.8857 11.0170 11.1318 11.2759 11.3133 11.4085 11.5722 11.6285 11.7769 11.9040 12.0059 12.1173 12.2006 12.4033 12.4687 12.6109 12.6600 12.8393 12.9240 13.0965 13.2079 13.2552 13.5117 13.5835 13.7371 13.8306 13.8662 13.9921 14.1901 14.2402 14.2915 14.3670 14.4382 14.4927 14.6745 14.7417 14.7975 14.9993 15.0817 15.1919 15.2851 15.3497 15.5229 15.6414 15.8339 16.0048 16.0923 16.2589 16.3605 16.5100 16.5717 16.6751 16.8684 17.1197 17.3291 17.3946 17.5225 17.5838 17.7351 17.8623 18.0586 18.1277 18.4198 18.4729 18.7711 19.1159 19.2139 19.2950 19.4815 19.5655 19.7430 19.9379 20.0900 20.3455 20.5367 20.5857 20.8145 21.1888 21.2479 21.3713 21.5282 21.7431 21.8937 22.0483 22.1517 22.4022 22.6263 22.6688 22.9258 22.9970 23.2903 23.3768 23.4814 23.6563 23.8500 24.2122 24.2835 24.3670 24.6335 24.6929 24.8711 25.1307 25.2809 25.6197 25.7147 26.0745 26.2626 26.4359 26.5624 26.9012 27.1495 27.4288 27.5498 27.6324 27.7488 27.8299 28.0593 28.2344 28.3107 28.6104 28.6882 28.7374 28.9876 29.1488 29.2981 29.4320 29.5727 29.8434 29.8565 30.0601 30.1429 30.3278 30.6703 30.8423 31.0567 31.2010 31.3056 31.5239 31.7639 31.8384 32.2351 32.4308 32.6420 32.8606 32.9499 33.3322 33.4528 33.6145 33.8363 34.0029 34.2548 34.3234 34.4327 34.7275 34.7302 34.8598 35.2509 35.4563 35.6332 36.0034 36.1348 36.2475 36.5370 36.6631 36.7156 36.8696 37.0960 37.3111 37.4743 37.5193 37.8368 37.9724 38.0718 38.2749 38.4026 38.5365 38.6431 38.7684 39.0648 39.0889 39.1311 39.3835 39.5657 39.7371 39.8129 40.1332 40.2913 40.3269 40.6643 41.0017 41.0587 41.2722 41.3425 41.4979 42.0121 42.1901 42.2553 42.3623 42.4936 42.6890 42.9236 42.9789 43.2229 43.3416 43.4457 43.6525 43.9303 44.1439 44.1980 44.2851 44.5130 44.7118 44.9454 45.0193 45.3545 45.4460 45.6074 45.9192 46.2048 46.2670 46.6357 46.7025 46.9059 46.9866 47.1514 47.2308 47.5744 47.6843 47.7374 48.0000 48.1686 48.3398 48.5228 48.6908 49.0365 49.1091 49.2530 49.4680 50.0682 50.1289 50.4037 50.5255 50.5935 50.7958 51.0566 51.2970 51.6025 51.7134 51.8987 52.1794 52.4126 52.6162 52.7151 52.7964 52.9268 53.3746 53.5281 53.7538 54.1064 54.4635 54.6457 54.9004 55.3122 55.3627 55.6743 55.9771 56.2364 56.3408 56.6051 56.8959 57.0545 57.2071 57.5637 57.7173 57.8201 58.0938 58.2595 58.3404 58.6643 59.1195 59.1862 59.3244 59.4558 59.5849 59.6600 60.0185 60.1378 60.4237 60.6543 60.9082 61.1019 61.4583 61.6164 61.9123 62.3229 62.4610 62.5406 62.7686 63.0294 63.1137 63.3650 63.6586 63.7408 63.7853 64.1365 64.4203 64.5508 64.9111 65.0847 65.1237 65.4836 65.6948 65.9077 66.0515 66.2157 66.7779 66.9854 67.2215 67.3855 67.8126 67.9258 68.6344 68.8541 69.1226 69.6512 70.0235 70.3894 71.1783 71.3658 71.8182 71.9615 72.3109 72.5864 72.8837 73.4393 73.5584 73.8461 73.8998 74.3622 74.5709 74.8652 75.1188 75.2522 75.5929 75.7548 76.3178 76.6061 76.7483 76.8887 77.2920 77.3243 77.7481 77.8626 78.1717 78.3480 78.4567 78.6439 78.9456 79.0307 79.2109 79.2901 79.4337 79.7162 79.7991 80.0548 80.1677 80.3845 80.5823 80.5850 80.7248 81.0626 81.1667 81.2649 81.4554 81.6765 81.9200 81.9695 82.1115 82.2852 82.4931 82.7136 82.7280 82.8006 83.0901 83.3320 83.4485 83.4993 83.7155 83.9789 84.0853 84.2049 84.3184 84.7003 84.9994 85.0425 85.2941 85.3977 85.4501 85.7799 86.0983 86.2276 86.3522 86.6205 86.6651 86.9211 87.1651 87.2002 87.3936 87.5800 87.7475 87.8781 87.9800 88.2735 88.6437 88.6626 88.7577 88.8925 89.0335 89.3520 89.3965 89.6552 89.8244 90.0560 90.1825 90.2823 90.4594 90.7123 90.9618 91.1591 91.1993 91.3813 91.5481 91.5625 91.8339 92.0366 92.3930 92.4925 92.6777 92.7443 93.0069 93.1787 93.3546 93.5987 93.7220 93.9312 94.0905 94.1898 94.3540 94.5599 94.6993 94.8915 95.1515 95.2849 95.4651 95.5791 95.6933 96.0137 96.2417 96.3077 96.6280 96.7369 96.8807 97.0971 97.1922 97.3462 97.5486 97.9386 98.0274 98.1028 98.2071 98.3412 98.6502 98.8258 99.0240 99.4032 99.6094 99.6164 99.8526 100.0683 100.2149 100.3447 100.4011 100.7769 100.9109 101.2440 101.4347 101.6424 101.7905 101.8315 102.1758 102.4436 102.6250 102.9394 103.1648 103.2386 103.6525 103.8089 103.8945 104.0373 104.1664 104.4659 104.6204 104.7597 104.7766 105.1042 105.3342 105.4912 105.7643 105.9347 106.1304 106.3822 106.5315 106.7488 106.9354 107.0659 107.1841 107.2941 107.4739 107.7737 107.9716 108.3963 108.5267 108.9067 109.0197 109.4331 109.6340 109.7920 110.0850 110.2613 110.4667 110.8082 110.9694 111.1834 111.5553 111.8398 112.0791 112.3670 112.4939 112.6205 112.7843 112.8967 113.2009 113.4629 113.5201 113.6648 113.9287 114.1161 114.5473 114.7624 115.0108 115.1089 115.4627 115.5143 115.6933 115.8320 115.9689 116.1236 116.4303 116.5167 116.6459 116.9258 117.1197 117.2007 117.3478 117.4271 117.5404 117.6353 117.9393 118.0448 118.2561 118.3709 118.5073 118.8901 119.0493 119.3256 119.3731 119.6184 119.9197 120.0799 120.2070 120.6668 120.7599 120.8199 121.4329 121.5477 121.7098 122.0944 122.3336 122.4870 122.5835 123.2862 123.6559 123.8655 124.0991 124.2607 124.6623 125.0545 125.4496 125.6387 125.9878 126.1365 126.3672 126.8369 127.1588 127.5258 127.5833 128.0335 128.3547 128.7895 129.0505 129.1644 129.4156 129.6150 130.0961 130.3961 130.7348 130.8442 130.9338 131.3060 131.3740 131.5535 131.6684 131.8879 132.6681 132.7139 132.8450 133.1088 133.2918 133.3133 133.4684 133.9260 134.1315 134.1941 134.5788 134.7305 135.0791 135.1745 135.2954 135.9262 135.9377 136.3869 136.4507 136.7708 137.1056 137.4642 137.5256 138.0348 138.7142 139.0675 140.0453 140.1583 140.2605 141.0391 141.2658 141.2938 141.5888 141.8524 141.9302 142.1581 142.6820 142.9266 143.0529 143.3342 143.6118 144.1699 144.6327 144.8163 145.2339 145.3039 145.5247 145.7088 146.2109 146.4313 146.6777 147.0879 147.1474 147.3926 147.7222 148.4591 148.6904 149.1062 149.1693 149.5150 149.7524 150.3255 150.4967 150.7522 151.4491 151.5984 151.6560 151.8321 152.2360 152.5230 152.8161 153.3590 153.8725 154.1327 154.3342 154.9370 155.1941 156.0082 156.0968 156.9938 157.2925 157.5217 157.6896 157.9728 158.1891 158.4292 158.7492 158.9693 159.4625 159.5240 159.7689 160.0279 160.8868 161.3276 161.7137 161.9419 163.6357 164.6738 164.9720 165.0896 166.8858 170.5585 170.9365 172.1980 174.0340 177.4837 180.7189 185.0051 185.9423 187.2616 188.7889 191.1325 192.0127 195.8855 197.6742 204.2089 207.7846 221.2456 222.0335 222.6072 223.0951 223.7261 223.9607 226.9863 227.6156 228.8975 230.1290 294.5598 295.0435 297.0988 298.5430 312.1237 312.9958 611.2071 622.0779 625.2112 627.7431 631.4156 632.3465 633.6541 634.5771 639.6800 641.2996 646.3909 647.4323 648.3363 651.4791 651.6892 712.7371 715.5929 881.1997 894.0344 905.2906 1207.2778 1.0000000 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 34 35 36 37 38 Cl Cl O N N N C C C 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 H H H H -0.061354 -0.070893 -0.408225 0.095542 -0.016064 -0.335316 0.278510 0.085188 -0.352559 -0.331984 -0.373492 -0.056666 -0.018602 -0.046885 0.164485 0.033498 -0.117611 0.204506 -0.156905 -0.160524 0.114012 0.121929 0.085398 0.109052 0.105504 0.106211 0.097211 0.099545 0.112386 0.102422 0.099816 0.160796 0.256688 0.196661 0.157438 0.202262 0.131224 0.148881 0.237915 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 Cl Cl O N N N C C C 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 H H H H 17.0614 17.0709 8.4082 6.9045 7.0161 7.3353 5.7215 5.9148 6.3526 6.3320 6.3735 6.0567 6.0186 6.0469 5.8355 5.9665 6.1176 5.7955 6.1569 6.1605 5.8860 0.8781 0.9146 0.8909 0.8945 0.8938 0.9028 0.9005 0.8876 0.8976 0.9002 0.8392 0.7433 0.8033 0.8426 0.7977 0.8688 0.8511 0.7621 17.0000 17.0000 8.0000 7.0000 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 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 1.0000 1.0000 1.0000 -0.0614 -0.0709 -0.4082 0.0955 -0.0161 -0.3353 0.2785 0.0852 -0.3526 -0.3320 -0.3735 -0.0567 -0.0186 -0.0469 0.1645 0.0335 -0.1176 0.2045 -0.1569 -0.1605 0.1140 0.1219 0.0854 0.1091 0.1055 0.1062 0.0972 0.0995 0.1124 0.1024 0.0998 0.1608 0.2567 0.1967 0.1574 0.2023 0.1312 0.1489 0.2379 1.2651 1.2318 2.0107 3.4179 3.4444 3.0534 3.6434 4.0158 3.9503 3.9298 3.9524 3.8270 3.8283 3.6260 3.9851 3.9551 3.8520 3.9432 4.0829 4.0229 3.8787 1.0090 1.0051 1.0074 1.0063 1.0028 1.0079 1.0053 1.0067 1.0160 0.9986 1.0017 0.9972 0.9817 0.9978 0.9739 1.0204 1.0041 1.0101 1.2651 1.2318 2.0107 3.4179 3.4444 3.0534 3.6434 4.0158 3.9503 3.9298 3.9524 3.8270 3.8283 3.6260 3.9851 3.9551 3.8520 3.9432 4.0829 4.0229 3.8787 1.0090 1.0051 1.0074 1.0063 1.0028 1.0079 1.0053 1.0067 1.0160 0.9986 1.0017 0.9972 0.9817 0.9978 0.9739 1.0204 1.0041 1.0101 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1055 1.0247 0.9894 0.9657 0.9846 0.9307 1.3339 1.4178 0.8911 1.5114 1.4527 0.9336 0.9131 0.9362 0.9041 0.9273 0.9973 0.9835 0.9928 0.9940 0.9871 0.9853 0.9937 0.9928 0.9926 0.9793 1.8507 0.9664 0.9610 1.3181 1.2924 0.9516 1.4446 1.4635 0.9924 0.9398 1.3926 0.9645 1.3742 0.9766 0 15 1 20 2 7 2 38 3 4 3 11 3 14 4 17 4 32 5 14 5 17 6 7 6 8 6 9 6 10 7 11 7 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 15 13 16 14 33 15 18 16 19 16 34 17 35 18 20 18 36 19 20 19 37 -0.023816074 -1742.261701042646 -46.68659 42.54002 -4.14657 -0.24712 2.54900 2.30187 -0.93815 0.40530 -0.53285 4.77248 12.13068