Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 35 36 37 38 39 40 Cl O O O C C C C C 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 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-2.4793,-.585,-3.2255;.5037,3.5998,-.6783;1.6467,.9452,2.5448;1.276,-1.2249,-1.6171;.5326,2.2817,-.1421;1.8282,1.544,-.4277;1.965,.1772,.2572;.5478,3.4446,.7379;3.4583,-.2324,.3769;-.7274,1.4911,-.3052;1.3912,.1497,1.6701;1.1971,-.9384,-.4443;.4841,-1.0057,1.787;.357,-1.6268,.5515;4.2416,-.2491,-.9259;-1.0302,.9483,-1.5511;-1.5581,1.2258,.7775;-.232,-1.4424,2.8898;-.4964,-2.7035,.3699;-2.1353,.127,-1.6833;-2.6692,.409,.6244;-1.0843,-2.5226,2.7144;-1.2172,-3.1436,1.4702;-2.9625,-.1553,-.6065;1.9239,1.4018,-1.5076;2.6642,2.1782,-.1244;-.35,3.7455,1.2701;1.4801,3.7357,1.2133;3.5205,-1.2141,.8541;3.9238,.4779,1.0639;5.2854,-.4798,-.7091;3.8847,-1.004,-1.6242;4.2237,.717,-1.4297;-.3926,1.1455,-2.4036;-1.3323,1.6386,1.7521;-.1422,-.9566,3.8523;-.6043,-3.1814,-.5948;-3.3063,.1984,1.4725;-1.6638,-2.8896,3.5508;-1.8977,-3.978,1.3673;-3.8189,-.8052,-.7222; 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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 993 ENuc 2297.4603476489 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 5.284e-06 Time for diagonalization 0.475 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.721 sec Total time needed 1.274 sec 17 8 8 8 6 6 6 6 6 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 1 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-2.4793,-.585,-3.2255;.5037,3.5998,-.6783;1.6467,.9452,2.5448;1.276,-1.2249,-1.6171;.5326,2.2817,-.1421;1.8282,1.544,-.4277;1.965,.1772,.2572;.5478,3.4446,.7379;3.4583,-.2324,.3769;-.7274,1.4911,-.3052;1.3912,.1497,1.6701;1.1971,-.9384,-.4443;.4841,-1.0057,1.787;.357,-1.6268,.5515;4.2416,-.2491,-.9259;-1.0302,.9483,-1.5511;-1.5581,1.2258,.7775;-.232,-1.4424,2.8898;-.4964,-2.7035,.3699;-2.1353,.127,-1.6833;-2.6692,.409,.6244;-1.0843,-2.5226,2.7144;-1.2172,-3.1436,1.4702;-2.9625,-.1553,-.6065;1.9239,1.4018,-1.5076;2.6642,2.1782,-.1244;-.35,3.7455,1.2701;1.48,3.7357,1.2133;3.5205,-1.2141,.8541;3.9238,.4779,1.0639;5.2854,-.4798,-.7091;3.8847,-1.004,-1.6242;4.2237,.717,-1.4297;-.3926,1.1455,-2.4036;-1.3323,1.6386,1.7521;-.1422,-.9566,3.8523;-.6043,-3.1814,-.5948;-3.3063,.1984,1.4725;-1.6638,-2.8896,3.5508;-1.8977,-3.978,1.3673;-3.8189,-.8052,-.7222; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 323.6651999999998 AuxInfo=1/0/N:15,9,22,23,21,17,24,18,19,16,6,8,10,20,13,14,11,12,7,5,1,3,4,2/E:(3,4)(8,9)(15,16)(17,18)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41nClOO1O1CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s5;s7;s5;s3s7;s4s7;s11;s12s13;s9;s10;s10;s13;s14;s1s16;s17;s18;s19s22;s20s21;s6;s6;s8;s8;s9;s9;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:-2.4793,-.585,-3.2255;.5037,3.5998,-.6783;1.6467,.9452,2.5448;1.276,-1.2249,-1.6171;.5326,2.2817,-.1421;1.8282,1.544,-.4277;1.965,.1772,.2572;.5478,3.4446,.7379;3.4583,-.2324,.3769;-.7274,1.4911,-.3052;1.3912,.1497,1.6701;1.1971,-.9384,-.4443;.4841,-1.0057,1.787;.357,-1.6268,.5515;4.2416,-.2491,-.9259;-1.0302,.9483,-1.5511;-1.5581,1.2258,.7775;-.232,-1.4424,2.8898;-.4964,-2.7035,.3699;-2.1353,.127,-1.6833;-2.6692,.409,.6244;-1.0843,-2.5226,2.7144;-1.2172,-3.1436,1.4702;-2.9625,-.1553,-.6065;1.9239,1.4018,-1.5076;2.6642,2.1782,-.1244;-.35,3.7455,1.2701;1.4801,3.7357,1.2133;3.5205,-1.2141,.8541;3.9238,.4779,1.0639;5.2854,-.4798,-.7091;3.8847,-1.004,-1.6242;4.2237,.717,-1.4297;-.3926,1.1455,-2.4036;-1.3323,1.6386,1.7521;-.1422,-.9566,3.8523;-.6043,-3.1814,-.5948;-3.3063,.1984,1.4725;-1.6638,-2.8896,3.5508;-1.8977,-3.978,1.3673;-3.8189,-.8052,-.7222; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2358 GEPOL Volume 2294.4948 GEPOL Surface-area 1239.3849 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 3.9s -1458.31992799 2297.46034765 -3755.78027564 -6561.17344503 2805.39316939 -0.03742579 -2911.67951544 1453.35958744 2.00341302 89.000269015394 89.000269015394 178.000538030787 -118.118970976724 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3111 -523.9833 -523.6521 -523.5948 -282.6098 -282.5906 -281.6135 -281.5540 -280.9424 -280.5688 -280.3638 -280.3465 -280.2902 -280.2893 -280.2732 -280.2344 -280.2197 -280.1082 -280.0747 -279.9684 -279.9600 -279.9370 -279.8717 -279.1479 -260.5837 -199.4159 -199.1853 -199.1769 -32.9072 -32.2923 -32.1537 -27.7915 -27.6357 -26.4198 -26.1625 -24.7800 -24.3797 -24.1860 -23.4594 -23.2486 -22.3539 -21.3687 -20.9335 -20.7001 -20.2996 -19.5733 -19.2411 -18.6849 -18.4849 -18.0761 -17.3037 -16.6288 -16.5147 -16.3739 -16.1251 -15.8432 -15.6320 -15.5169 -15.2451 -15.0710 -14.9015 -14.8711 -14.5795 -14.5587 -14.3071 -14.1076 -14.0639 -13.5446 -13.4118 -13.3104 -13.0994 -12.9198 -12.8767 -12.5994 -12.4740 -12.3942 -12.2301 -12.0286 -11.9018 -11.6487 -11.2869 -10.9611 -10.3507 -10.1771 -9.9652 -9.8237 -9.6141 -9.5304 -9.0738 -0.4130 0.1920 1.2199 1.4101 2.8668 2.9199 3.0670 3.4845 3.7886 3.9670 4.2726 4.3764 4.4359 4.5015 4.6116 4.7950 5.0446 5.1715 5.2044 5.3139 5.4308 5.6110 5.6712 5.8495 5.9699 6.0924 6.3882 6.4592 6.6388 6.6913 6.8271 6.9751 7.0198 7.1854 7.5268 7.5409 7.6427 7.7428 7.8359 8.0122 8.0554 8.1990 8.2411 8.3923 8.5108 8.6727 8.8586 8.8854 8.9700 9.1374 9.2373 9.3836 9.4255 9.6738 9.8146 9.8604 9.9943 10.0789 10.1551 10.3092 10.4646 10.5436 10.6355 10.9703 10.9992 11.1359 11.2602 11.4796 11.5145 11.6635 11.7843 11.9432 12.0629 12.1322 12.2984 12.3496 12.4318 12.4808 12.6300 12.6872 12.7444 12.9160 12.9961 13.1015 13.2050 13.3325 13.4099 13.5322 13.5675 13.6790 13.8711 14.0037 14.0150 14.1442 14.2921 14.3168 14.4836 14.5312 14.6932 14.7522 14.8600 14.9476 15.0027 15.0994 15.1696 15.2682 15.4581 15.5933 15.7350 15.8212 15.8566 15.9722 16.0748 16.0978 16.3112 16.4118 16.5404 16.5892 16.8787 17.1266 17.2639 17.3137 17.5489 17.7302 17.8505 17.9884 18.1320 18.2920 18.4356 18.5986 18.8507 18.9046 19.2484 19.3671 19.4534 19.7490 19.8229 20.1227 20.2644 20.4789 20.6192 20.7057 20.8462 20.9643 21.0418 21.0661 21.3279 21.4095 21.6466 21.6745 21.9012 22.0962 22.1676 22.2387 22.5921 22.7490 22.8685 23.1244 23.2500 23.3238 23.4238 23.4809 23.5460 23.8961 24.0723 24.2900 24.4310 24.5162 24.6529 24.8390 24.9536 25.3200 25.4469 25.7318 25.7948 25.9627 25.9709 26.1441 26.3790 26.4809 26.7362 26.8204 27.0478 27.1254 27.3211 27.5149 27.6982 27.8274 28.0893 28.2558 28.4792 28.9166 29.1515 29.1744 29.3930 29.4521 29.6247 29.8283 29.8707 30.0067 30.2076 30.3396 30.3652 30.4609 30.6091 30.6468 30.9617 31.0777 31.2742 31.5056 31.7132 31.8384 31.9690 32.1978 32.2613 32.3806 32.4757 32.6801 32.8189 32.8678 32.9222 33.1666 33.3076 33.5771 33.6628 33.8534 33.9613 34.1243 34.2766 34.3468 34.5771 34.5844 34.7557 34.9681 35.2920 35.3773 35.4571 35.6892 35.8601 35.9516 36.0808 36.2865 36.5874 36.6241 36.8350 37.1146 37.2509 37.3995 37.4926 37.6905 37.8742 37.9911 38.1809 38.3735 38.4620 38.7724 38.9548 39.0463 39.0531 39.1631 39.4493 39.5048 39.6415 39.7821 39.8933 40.0139 40.3392 40.3916 40.6210 40.9264 40.9914 41.0620 41.3835 41.5933 41.7977 41.9198 42.0778 42.1278 42.1909 42.4052 42.4356 42.5206 42.8267 43.1490 43.2511 43.4424 43.4740 43.7024 43.9371 44.0448 44.0677 44.2127 44.5638 44.6497 44.8370 45.1580 45.3488 45.4511 45.5872 45.7347 45.9803 46.1439 46.1721 46.6049 46.7019 46.9570 47.0747 47.1052 47.2731 47.5501 47.6639 47.8202 47.9169 48.0931 48.3164 48.5083 48.7703 49.1385 49.1889 49.2607 49.3539 49.4454 49.7475 50.1754 50.4471 50.7922 50.9205 51.1458 51.2212 51.3546 51.4842 51.6198 51.8869 52.0323 52.3731 52.4879 52.7377 52.9485 53.4285 53.5944 53.8504 54.1730 54.3822 54.6442 54.7714 54.9826 55.1192 55.5202 55.6816 55.7152 56.1102 56.1983 56.4248 56.5268 56.8568 56.9958 57.2601 57.4115 57.7509 57.8133 58.1043 58.1256 58.5250 58.6105 58.7670 58.9747 59.2572 59.4972 59.6099 59.7940 59.9622 60.1308 60.4709 60.6042 60.7150 61.0902 61.1437 61.5050 61.7615 61.8212 62.0614 62.2774 62.5509 62.8222 62.9773 63.3085 63.4791 63.8238 64.0746 64.3108 64.4166 64.8118 65.0759 65.2377 65.4268 65.5785 66.0447 66.0817 66.2420 66.3923 66.5590 66.7206 66.9216 67.3429 67.6531 67.8783 68.1857 68.4943 68.5081 68.9806 69.1720 69.4989 69.7188 69.8650 70.4381 70.6224 70.7913 71.1450 71.6027 72.0953 72.6947 72.9156 73.1254 73.4723 73.8632 74.0653 74.2662 74.5249 74.6419 74.7479 74.8319 75.3546 75.5886 75.7328 75.9138 76.0186 76.1741 76.4411 76.6812 76.7743 76.9044 77.2022 77.2214 77.3600 77.5644 77.8539 78.1071 78.2445 78.4678 78.5896 78.8626 79.0949 79.2240 79.5595 79.5843 79.7605 79.8653 80.1779 80.3080 80.5565 80.6957 81.0035 81.1405 81.2705 81.4177 81.7557 81.7994 81.9988 82.2481 82.3989 82.4565 82.7604 82.8187 83.0547 83.2982 83.4071 83.5556 83.6337 83.7051 83.9868 84.0629 84.2575 84.4604 84.6048 84.6702 84.7594 85.0519 85.2827 85.3815 85.5029 85.7119 85.8928 85.9163 86.0107 86.1795 86.4168 86.5360 86.8126 86.8438 87.0426 87.1540 87.3710 87.4036 87.6043 87.7146 87.8455 88.0806 88.1823 88.4553 88.5154 88.8847 89.0042 89.0951 89.1197 89.1996 89.3045 89.5628 89.6488 89.8110 89.8886 89.9871 90.1345 90.2483 90.3987 90.4401 90.6401 90.8213 91.0423 91.2661 91.3954 91.5533 91.7055 91.8285 91.9813 92.0691 92.3072 92.4493 92.5400 92.6176 92.7193 92.9935 93.0976 93.1383 93.3657 93.5498 93.6724 93.9470 93.9831 94.2206 94.2509 94.5190 94.5881 94.7674 94.9045 95.0283 95.1892 95.3337 95.5382 95.6052 95.7520 96.1736 96.1825 96.3308 96.3566 96.4519 96.7432 96.8920 97.1134 97.2382 97.4674 97.7768 97.8982 98.0942 98.1404 98.3638 98.5405 98.6331 98.7572 99.1704 99.3040 99.5478 99.5647 99.7576 99.9437 100.0047 100.1664 100.4471 100.5410 100.8520 100.9819 101.0547 101.3548 101.4491 101.5523 101.7161 101.8421 101.9641 102.2264 102.3939 102.6362 102.7008 103.0193 103.1550 103.3828 103.4741 103.7357 103.8542 104.2236 104.3751 104.4890 104.5881 104.7237 104.9582 105.1182 105.2744 105.6800 105.9084 106.1096 106.2981 106.4649 106.4890 106.7536 106.9416 107.0419 107.2113 107.3102 107.4096 107.5385 107.8786 107.9243 108.3839 108.4355 108.5217 108.7756 108.8779 109.0727 109.2133 109.5758 109.7842 109.9295 110.0711 110.2744 110.3643 110.4613 110.7412 110.9109 111.1019 111.3804 111.4562 111.7961 111.8596 112.1435 112.4112 112.5015 112.7640 113.1541 113.2300 113.4719 113.6734 113.8975 114.1585 114.3413 114.5302 114.6794 114.8095 115.1078 115.2402 115.5055 115.8277 115.9344 116.0551 116.1313 116.3746 116.6272 116.6678 116.9627 117.1212 117.2281 117.3416 117.6747 117.7940 118.0042 118.1075 118.2261 118.4406 118.5612 118.8583 118.9754 119.2353 119.3096 119.4652 119.5898 119.7424 119.9389 120.0883 120.2778 120.5372 120.7237 120.7944 120.9450 121.0994 121.2942 121.4211 121.7520 121.9311 122.0561 122.2319 122.4907 122.5575 122.7874 122.9144 123.0253 123.3280 123.4726 123.8100 124.0529 124.0982 124.2768 124.7293 124.9375 125.5485 126.1079 126.3827 126.7478 126.7978 127.5556 127.5958 127.8965 128.2024 128.2757 128.7814 129.2644 129.3048 129.4499 129.8719 130.0945 130.3329 130.5644 130.7702 130.9689 131.0356 131.2904 131.4952 131.8364 132.0051 132.1909 132.6467 132.8435 133.2313 133.5275 133.6390 134.1821 134.4033 134.6806 134.9129 135.1707 135.2567 135.5600 135.6833 136.1295 136.3925 136.5464 136.7254 136.9378 137.4941 137.5116 137.6830 138.2466 138.5731 138.7260 139.1992 139.3729 139.7672 139.8513 140.5121 140.6531 140.9581 141.3133 141.9028 142.7173 142.8776 143.0967 143.3727 143.6656 143.8383 144.1815 144.4007 144.8048 144.8427 145.3743 145.7351 146.0535 146.5821 146.6759 147.0972 147.3754 147.4611 147.7624 147.9258 148.4199 148.9647 149.1362 149.4080 149.6313 149.8188 150.2416 150.4338 150.7929 151.1949 151.4971 151.8377 152.0254 152.3754 152.8246 153.3696 153.7371 154.1049 154.2750 154.7222 155.2480 155.3143 155.6388 156.0685 156.0964 156.3195 157.0122 157.3499 157.5015 157.9511 158.6030 158.9754 159.2886 159.8249 160.2501 160.3985 160.7570 160.8437 161.7236 163.0891 163.5281 164.6959 164.7880 165.2540 167.5558 168.6706 169.5526 170.8045 171.0444 171.4333 172.5606 172.8478 177.5210 177.8266 178.0116 178.3632 179.4951 182.7825 183.1331 183.2906 185.0221 185.9739 189.5859 189.9512 190.2160 191.1341 192.1804 194.8904 195.9019 196.7960 197.4227 198.1951 200.7145 221.9798 223.1276 224.2476 227.5999 229.8798 295.2325 297.6402 312.8883 618.2635 623.4997 626.7075 628.6484 631.3014 632.6805 634.1265 634.6184 634.9905 637.0082 637.8866 640.4158 641.9335 642.1821 642.6958 644.4835 646.0893 648.3570 656.2639 659.0634 713.9759 1203.6982 1205.1734 1208.8734 -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 34 35 36 37 38 39 40 Cl O O O C C C C C 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 -0.093467 -0.456039 -0.421008 -0.423524 0.259585 -0.294941 0.479900 0.083206 -0.125140 0.088570 0.165813 0.118279 -0.069334 0.057026 -0.297709 -0.261437 -0.185551 -0.114785 -0.213314 0.158169 -0.166309 -0.131042 -0.079244 -0.187822 0.124703 0.115132 0.094508 0.081546 0.106346 0.093836 0.103726 0.087588 0.091662 0.133774 0.153429 0.146948 0.143980 0.157950 0.165527 0.165885 0.143581 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 Cl O O O C C C C C 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 17.0935 8.4560 8.4210 8.4235 5.7404 6.2949 5.5201 5.9168 6.1251 5.9114 5.8342 5.8817 6.0693 5.9430 6.2977 6.2614 6.1856 6.1148 6.2133 5.8418 6.1663 6.1310 6.0792 6.1878 0.8753 0.8849 0.9055 0.9185 0.8937 0.9062 0.8963 0.9124 0.9083 0.8662 0.8466 0.8531 0.8560 0.8421 0.8345 0.8341 0.8564 17.0000 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 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 -0.0935 -0.4560 -0.4210 -0.4235 0.2596 -0.2949 0.4799 0.0832 -0.1251 0.0886 0.1658 0.1183 -0.0693 0.0570 -0.2977 -0.2614 -0.1856 -0.1148 -0.2133 0.1582 -0.1663 -0.1310 -0.0792 -0.1878 0.1247 0.1151 0.0945 0.0815 0.1063 0.0938 0.1037 0.0876 0.0917 0.1338 0.1534 0.1469 0.1440 0.1579 0.1655 0.1659 0.1436 1.2136 1.9061 2.0621 2.0446 3.6074 3.9363 3.1917 3.9743 3.8592 3.5181 4.0940 4.1473 3.6049 3.4286 3.9495 4.0385 3.9184 3.9511 3.9816 3.7570 3.8888 3.9153 3.8665 3.9651 1.0087 1.0065 1.0021 1.0076 1.0034 1.0129 1.0018 1.0103 0.9977 1.0275 1.0065 1.0088 1.0137 0.9940 0.9887 0.9877 1.0063 1.2136 1.9061 2.0621 2.0446 3.6074 3.9363 3.1917 3.9743 3.8592 3.5181 4.0940 4.1473 3.6049 3.4286 3.9495 4.0385 3.9184 3.9511 3.9816 3.7570 3.8888 3.9153 3.8665 3.9651 1.0087 1.0065 1.0021 1.0076 1.0034 1.0129 1.0018 1.0103 0.9977 1.0275 1.0065 1.0088 1.0137 0.9940 0.9887 0.9877 1.0063 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0159 0.7459 0.9512 2.0312 1.9946 0.9277 1.0592 0.8526 0.7774 1.0185 0.9973 0.8673 0.8681 0.8888 0.9830 0.9941 0.9214 0.9825 0.9879 1.3071 1.3246 0.9905 0.9266 1.3168 1.3431 1.3252 0.9957 0.9920 0.9913 1.3957 1.0080 1.3988 0.9973 1.4475 0.9856 1.4466 1.0011 1.3503 1.3992 1.0021 1.3642 0.9807 0.9812 0.9971 0 19 1 4 1 7 2 10 3 11 4 5 4 7 4 9 5 6 5 24 5 25 6 8 6 10 6 11 7 26 7 27 8 14 8 28 8 29 9 15 9 16 10 12 11 13 12 13 12 17 13 18 14 30 14 31 14 32 15 19 15 33 16 20 16 34 17 21 17 35 18 22 18 36 19 23 20 23 20 37 21 22 21 38 22 39 23 40 -0.028663189 -1458.348591180272 15.81388 -16.44179 -0.62791 1.24261 -2.82517 -1.58256 11.38927 -9.05558 2.33369 2.88875 7.34262