Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 32 33 34 35 36 Cl F F F F F F O N N 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 1 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.5824,-3.0045,-1.2965;3.8497,-.654,1.3857;4.4265,1.3306,1.9626;2.3503,.8592,1.7027;-5.4099,1.5883,.4469;-4.5541,1.369,2.4064;-3.6849,2.7484,1.0081;3.254,-2.1717,-1.4078;1.4493,-1.2061,-.4267;-1.1576,-.4242,.4373;-.6325,-2.5517,-.6155;.756,-2.4072,-.0152;-1.6141,-1.4993,-.1951;3.2065,.1912,-1.259;2.6438,-1.1821,-1.0184;3.664,1.0378,-.2461;-2.9807,-1.6241,-.4567;-3.3554,.4617,.6088;-3.8651,-.6466,-.0495;3.3275,.5932,-2.5841;4.2073,2.2758,-.5701;-1.9899,.5283,.827;3.5756,.6429,1.1981;3.8601,1.8323,-2.9023;4.2999,2.6745,-1.8936;-4.2533,1.5438,1.1134;-.5711,-2.5698,-1.7078;-1.0146,-3.5331,-.3256;.6928,-2.4288,1.0742;1.3493,-3.2678,-.3134;1.0111,-.3398,-.1526;-4.9228,-.7559,-.2472;2.9891,-.0635,-3.3748;4.5706,2.9391,.2023;-1.5387,1.374,1.3309;3.936,2.1352,-3.9377;4.7234,3.6402,-2.132; 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 Number of auxiliary basis functions 1397 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 971 ENuc 2529.7281091351 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.929e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.611 sec 17 9 9 9 9 9 9 8 7 7 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 1 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.5824,-3.0045,-1.2965;3.8497,-.654,1.3857;4.4265,1.3306,1.9626;2.3503,.8592,1.7027;-5.4099,1.5883,.4469;-4.5541,1.369,2.4064;-3.6849,2.7484,1.0081;3.254,-2.1717,-1.4078;1.4493,-1.2061,-.4267;-1.1576,-.4242,.4373;-.6325,-2.5517,-.6155;.756,-2.4072,-.0152;-1.6141,-1.4993,-.1951;3.2065,.1912,-1.259;2.6438,-1.1821,-1.0184;3.664,1.0378,-.2461;-2.9807,-1.6241,-.4567;-3.3554,.4617,.6088;-3.8651,-.6466,-.0495;3.3275,.5932,-2.5841;4.2073,2.2758,-.5701;-1.9899,.5283,.827;3.5756,.6429,1.1981;3.8601,1.8323,-2.9023;4.2999,2.6745,-1.8936;-4.2533,1.5438,1.1134;-.5711,-2.5698,-1.7078;-1.0146,-3.5331,-.3256;.6928,-2.4288,1.0742;1.3493,-3.2678,-.3134;1.0111,-.3398,-.1526;-4.9228,-.7559,-.2472;2.9891,-.0635,-3.3747;4.5706,2.9391,.2023;-1.5387,1.374,1.3309;3.936,2.1352,-3.9377;4.7234,3.6402,-2.132; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 385.6274191999998 AuxInfo=1/0/N:24,25,20,21,11,12,19,22,18,14,16,17,13,15,26,23,1,5,6,7,2,3,4,9,10,8/E:(18,19,20)(21,22,23)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.2,26.1/rA:37nClFFFFFFO1NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;;s8s9s14;s14;s1s13;;s17s18;s14;s16;s10s18;s2s3s4s16;s20;s21s24;s5s6s7s18;s11;s11;s12;s12;s9;s19;s20;s21;s22;s24;s25;/rC:-3.5824,-3.0045,-1.2965;3.8497,-.654,1.3857;4.4265,1.3306,1.9626;2.3503,.8592,1.7027;-5.4099,1.5883,.4469;-4.5541,1.369,2.4064;-3.6849,2.7484,1.0081;3.254,-2.1717,-1.4078;1.4493,-1.2061,-.4267;-1.1576,-.4242,.4373;-.6325,-2.5517,-.6155;.756,-2.4072,-.0152;-1.6141,-1.4993,-.1951;3.2065,.1912,-1.259;2.6438,-1.1821,-1.0184;3.664,1.0378,-.2461;-2.9807,-1.6241,-.4567;-3.3554,.4617,.6088;-3.8651,-.6466,-.0495;3.3275,.5932,-2.5841;4.2073,2.2758,-.5701;-1.9899,.5283,.827;3.5756,.6429,1.1981;3.8601,1.8323,-2.9023;4.2999,2.6745,-1.8936;-4.2533,1.5438,1.1134;-.5711,-2.5698,-1.7078;-1.0146,-3.5331,-.3256;.6928,-2.4288,1.0742;1.3493,-3.2678,-.3134;1.0111,-.3398,-.1526;-4.9228,-.7559,-.2472;2.9891,-.0635,-3.3748;4.5706,2.9391,.2023;-1.5387,1.374,1.3309;3.936,2.1352,-3.9377;4.7234,3.6402,-2.132; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 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! ( 0.3s) GEPOL surface points 1470 GEPOL Volume 2520.7280 GEPOL Surface-area 1292.3060 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1860.56334996 2529.72810914 -4390.29145909 -7592.43230661 3202.14084752 -0.03202845 -3715.38270965 1854.81935969 2.00309679 100.000002345249 100.000002345249 200.000004690499 -144.354198055635 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6286 -675.5924 -675.5681 -675.5420 -675.5377 -675.5075 -675.4802 -522.7875 -393.2474 -392.9533 -286.8160 -286.7420 -282.8753 -281.8617 -281.5629 -281.2235 -280.8865 -280.8102 -280.7557 -280.6425 -280.5687 -280.2171 -280.1212 -280.0520 -280.0048 -279.8954 -260.9271 -199.7653 -199.5321 -199.5202 -39.4278 -39.3835 -36.9173 -36.8645 -36.8355 -36.7909 -31.8997 -29.9058 -28.7002 -27.5157 -27.3619 -26.2096 -24.9409 -24.7710 -24.3115 -23.8479 -22.7563 -22.4623 -21.5913 -20.7409 -20.6322 -20.3637 -19.9113 -19.4044 -19.3733 -19.3529 -19.2678 -18.9984 -18.7721 -18.7260 -17.3844 -17.1566 -16.6838 -16.3507 -16.1547 -16.0446 -16.0023 -15.9306 -15.9083 -15.6974 -15.3372 -15.2872 -15.0744 -14.9227 -14.8835 -14.7893 -14.6130 -14.6077 -14.4683 -14.3414 -14.2797 -14.2123 -14.0459 -13.8992 -13.4394 -13.4023 -13.2186 -12.9733 -12.7538 -12.5719 -12.4498 -12.2789 -11.6635 -10.7280 -10.4462 -10.1996 -9.9459 -9.8038 -9.5397 -9.5124 0.6414 0.8493 0.8886 1.2555 2.7530 3.0069 3.4665 3.9450 4.0748 4.4288 4.5735 4.8498 4.9515 5.0054 5.0745 5.2680 5.3591 5.4653 5.6597 5.7999 5.8228 6.0144 6.1139 6.2507 6.4769 6.5355 6.5863 6.8953 7.0086 7.1458 7.3321 7.5658 7.6435 7.8284 7.9285 7.9897 8.1382 8.1697 8.2083 8.4342 8.5310 8.6364 8.7086 8.8003 8.9922 9.1312 9.2026 9.2368 9.3134 9.5093 9.5438 9.6887 9.8633 9.9527 10.1890 10.2743 10.3719 10.5145 10.6062 10.7204 10.8849 10.9716 11.1374 11.3200 11.4550 11.5427 11.6606 11.8743 11.9473 12.0530 12.0835 12.2249 12.3155 12.4519 12.5488 12.7475 12.9114 13.0542 13.0714 13.1733 13.3388 13.4265 13.6911 13.7827 13.8780 13.9394 14.1838 14.1956 14.2124 14.3848 14.4499 14.6198 14.7595 14.9553 15.1939 15.2239 15.3317 15.6751 15.7795 15.7838 15.8258 16.0408 16.1363 16.2334 16.4500 16.5226 16.8156 17.1170 17.1639 17.2550 17.5169 17.7057 17.8958 18.1257 18.2272 18.4007 18.5419 18.6085 18.6612 18.8695 19.0040 19.1278 19.1793 19.4865 19.6889 19.7779 20.0225 20.1252 20.1866 20.2818 20.4832 20.6688 20.7771 20.8809 21.0948 21.1244 21.4686 21.5331 21.6259 21.6887 21.7809 22.0926 22.1712 22.2878 22.3833 22.5369 22.7385 22.9481 22.9857 23.1540 23.2205 23.4105 23.6423 23.9041 23.9751 24.0344 24.1255 24.3608 24.5040 24.5758 24.6600 24.8305 24.8794 25.0420 25.1032 25.3907 25.4741 25.6866 25.7567 25.8299 26.1357 26.4203 26.6492 26.7608 26.9988 27.1302 27.3979 27.4024 27.5941 27.7846 27.9420 28.1358 28.2070 28.2518 28.6978 28.8644 29.0136 29.1561 29.3131 29.3517 29.6027 29.8246 29.8625 30.1096 30.4877 30.5468 30.7776 30.8292 31.2018 31.4338 31.4779 31.6063 31.9644 31.9912 32.2535 32.4374 32.7680 32.8279 32.9987 33.0779 33.2746 33.5593 33.6124 33.8468 33.8954 34.3140 34.6053 34.7337 34.9661 35.1047 35.3243 35.4535 35.5336 35.9409 35.9821 36.2236 36.3522 36.5823 37.0150 37.1077 37.4143 37.7486 37.8278 38.1358 38.4230 38.4296 38.7273 38.8370 38.9744 39.1507 39.2391 39.4121 39.5652 39.6688 39.8079 39.8790 40.1917 40.3382 40.4792 40.8202 40.8627 41.0032 41.2701 41.4485 41.5952 41.8684 42.2298 42.4764 42.5722 42.8987 43.1709 43.3007 43.4929 43.6147 44.0570 44.4276 44.5745 44.7489 45.1193 45.3501 45.4968 45.6521 45.9006 46.0378 46.2206 46.3077 46.3779 46.6165 46.8855 47.0225 47.3059 47.4547 47.6875 47.7509 47.9067 48.2582 48.3648 48.5955 48.8908 49.0709 49.3614 49.4057 49.6877 49.7632 49.9339 50.4698 50.6442 50.8268 50.9574 51.0875 51.2554 51.4194 51.6181 51.7833 52.4147 52.7308 52.7812 52.9954 53.1198 53.4371 53.5405 53.7411 53.9521 53.9787 54.4263 54.6513 54.8235 54.9147 55.3089 55.6268 55.9273 56.0093 56.1438 56.3797 56.5179 56.8387 57.1640 57.4304 57.7576 58.0007 58.2734 58.5843 58.6431 58.9456 59.0619 59.2506 59.4174 59.5960 59.6849 60.0513 60.1230 60.2950 60.4136 60.6813 61.1561 61.2463 61.3785 61.7455 62.0159 62.3678 62.6310 62.9539 63.0887 63.3888 63.8580 63.8918 63.9327 64.2912 64.4025 64.6725 64.9012 65.1465 65.2643 65.5059 65.7499 65.9212 66.0102 66.2518 66.4545 66.6256 66.7976 67.0120 67.1168 67.6445 67.7392 68.0284 68.2961 68.5805 68.9150 69.1995 69.8088 70.0476 70.2029 70.4828 70.7293 71.0754 71.1984 71.4078 71.4571 71.7168 72.0204 72.2142 72.7297 72.8815 73.2145 73.3355 73.9118 74.3820 74.6799 74.9917 75.1617 75.3509 75.4253 76.0177 76.1293 76.2663 76.4265 76.7157 77.0316 77.2728 77.4211 77.8814 77.9738 78.4783 78.5954 78.8324 79.0129 79.1394 79.3668 79.5403 79.5775 79.9089 80.0500 80.2771 80.3735 80.6982 80.8862 80.9380 81.0581 81.0860 81.2161 81.4421 81.7105 81.8576 82.0273 82.1302 82.3488 82.5706 82.6464 82.8220 83.1725 83.3076 83.4422 83.5333 83.7590 83.9506 84.0912 84.2505 84.4971 84.6075 84.7675 84.8287 85.0883 85.1985 85.2904 85.4301 85.6894 85.8601 86.0400 86.1582 86.4233 86.9379 87.0333 87.1963 87.3011 87.5679 87.5865 87.8026 87.8724 87.9108 88.1164 88.2929 88.3241 88.5450 88.6363 88.8877 88.9467 89.0581 89.1529 89.3542 89.5330 89.7233 89.8306 90.0523 90.1799 90.3399 90.4084 90.8586 90.9064 91.1559 91.1837 91.4413 91.5306 91.6155 91.7811 91.9702 92.0503 92.2567 92.3573 92.7945 92.8974 93.0327 93.1357 93.4773 93.6095 93.6726 93.7726 94.0015 94.3057 94.3436 94.4357 94.6479 94.7389 95.1655 95.3186 95.4445 95.4936 95.7274 95.7783 96.0256 96.1773 96.3925 96.6260 96.8284 97.0722 97.1182 97.4980 97.6417 97.8077 97.9648 98.0147 98.1144 98.4352 98.6165 99.0147 99.1756 99.3976 99.6399 99.7920 100.0986 100.2873 100.4184 100.5352 100.8491 101.0768 101.5891 101.9492 102.2484 102.3792 102.7223 102.9213 103.2546 103.5903 103.6962 103.8067 104.0363 104.0991 104.1173 104.3350 104.3918 105.0136 105.1465 105.3025 105.3720 105.6438 105.9761 106.0237 106.0409 106.2892 106.6838 106.7161 107.0267 107.3444 107.6371 107.7280 107.8949 108.0841 108.1913 108.4256 108.5535 108.7422 108.8362 109.2514 109.3522 109.3942 109.6574 109.8455 109.9408 110.1408 110.3887 110.5813 110.8006 110.9694 111.0248 111.1080 111.3229 111.4839 111.5878 111.7755 111.9122 112.2632 112.5870 113.0948 113.1509 113.3231 113.6747 113.7166 113.8233 114.1859 114.4226 114.5256 114.8256 115.0105 115.4223 115.6418 115.7683 116.1922 116.2920 116.5993 116.8002 116.8469 117.0582 117.0976 117.4570 117.6841 117.7922 118.1728 118.3376 118.3995 118.7247 118.9539 119.1397 119.4506 119.7325 119.9404 120.1055 120.5791 120.6851 120.9572 121.1401 121.3798 121.5616 121.7604 122.1558 122.3311 123.1441 123.4499 123.6008 123.7764 124.3119 124.8547 125.1354 125.3437 125.5255 126.0520 126.2090 126.3546 126.7376 126.8517 127.4173 127.7920 128.0394 128.6070 129.4126 129.6611 129.9065 129.9551 130.6535 131.1101 131.5623 132.3172 132.5886 132.7078 133.0655 133.5874 133.5976 134.0393 134.1545 134.7368 134.8274 135.2535 135.9591 136.3643 136.6591 137.0078 137.1692 137.6894 137.8309 138.0907 139.0234 139.2997 139.4118 139.9395 140.2349 140.4475 141.0381 141.3680 141.8009 142.2925 142.5909 143.0862 143.2986 143.5747 143.9177 144.2344 144.3590 145.3403 145.5914 145.8595 146.3093 146.9344 147.1502 147.4918 147.6775 148.5325 148.8159 149.3672 149.5291 149.7768 150.1129 150.6010 150.6648 151.0649 151.4587 151.6085 151.8385 152.1568 152.3939 152.7813 153.6527 154.2007 154.2884 154.7458 155.1968 155.5347 155.8310 156.2640 156.8058 157.4068 158.0457 158.4204 159.5463 160.3637 161.3711 162.1222 162.7234 163.5184 163.9441 164.7414 166.0787 167.0057 167.8852 168.7782 171.3144 173.0115 177.3124 177.6514 178.0470 181.3164 182.2092 183.9907 187.3505 187.4496 188.4950 188.5464 188.5739 188.6003 188.6441 188.7165 188.8080 188.8745 188.9434 189.0069 189.0141 189.0803 189.1755 189.3217 189.3705 189.4707 189.5574 189.6107 192.1242 192.4161 192.5924 192.6915 192.8105 193.3122 194.6018 194.7341 195.1701 195.2903 195.5923 196.6556 196.6792 198.4961 202.7720 202.8114 203.0713 203.1136 204.7850 204.8143 206.5269 206.7634 209.4713 209.5410 209.8449 209.9429 221.7357 223.5352 223.7540 227.4323 227.7069 227.9564 228.3322 228.5684 228.7459 229.4133 229.5544 232.7441 232.8906 233.0024 233.6525 235.5237 235.6184 238.7852 239.0107 240.8864 241.0252 241.1375 241.3457 244.0181 244.3493 245.6490 246.1362 246.9822 247.3154 247.8578 247.9880 250.0748 250.7879 251.4020 251.7057 294.7938 297.8044 312.7211 613.3527 618.9323 625.4061 625.7651 629.2296 632.5226 633.2795 634.6478 636.2748 636.4487 638.6481 641.7295 643.0785 644.9834 645.6065 658.2623 714.3454 892.9779 902.5713 1199.0291 1558.4311 1558.9444 1559.2928 1560.9325 1561.4166 1565.3564 -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 Cl F F F F F F O N N 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 -0.070095 -0.178868 -0.176016 -0.180146 -0.177403 -0.176500 -0.178115 -0.549161 -0.186116 -0.382284 -0.114089 -0.054425 0.283667 0.037207 0.397301 -0.155509 -0.037611 -0.071050 -0.071281 -0.194506 -0.077393 0.001073 0.537810 -0.138860 -0.162041 0.553903 0.106626 0.097150 0.116923 0.100651 0.196411 0.137303 0.148824 0.149942 0.131881 0.166815 0.167983 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 Cl F F F F F F O N N 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 17.0701 9.1789 9.1760 9.1801 9.1774 9.1765 9.1781 8.5492 7.1861 7.3823 6.1141 6.0544 5.7163 5.9628 5.6027 6.1555 6.0376 6.0711 6.0713 6.1945 6.0774 5.9989 5.4622 6.1389 6.1620 5.4461 0.8934 0.9029 0.8831 0.8993 0.8036 0.8627 0.8512 0.8501 0.8681 0.8332 0.8320 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 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 -0.0701 -0.1789 -0.1760 -0.1801 -0.1774 -0.1765 -0.1781 -0.5492 -0.1861 -0.3823 -0.1141 -0.0544 0.2837 0.0372 0.3973 -0.1555 -0.0376 -0.0711 -0.0713 -0.1945 -0.0774 0.0011 0.5378 -0.1389 -0.1620 0.5539 0.1066 0.0971 0.1169 0.1007 0.1964 0.1373 0.1488 0.1499 0.1319 0.1668 0.1680 1.2509 1.1203 1.1279 1.1069 1.1271 1.1138 1.1245 1.9561 3.1648 3.0007 3.9280 3.8610 3.6423 3.6618 4.1144 3.8303 4.1061 3.7338 4.0619 3.9965 3.8840 4.1191 4.4453 3.9085 3.9162 4.4185 1.0112 1.0129 1.0063 1.0360 1.0198 1.0213 1.0067 1.0070 1.0127 0.9866 0.9875 1.2509 1.1203 1.1279 1.1069 1.1271 1.1138 1.1245 1.9561 3.1648 3.0007 3.9280 3.8610 3.6423 3.6618 4.1144 3.8303 4.1061 3.7338 4.0619 3.9965 3.8840 4.1191 4.4453 3.9085 3.9162 4.4185 1.0112 1.0129 1.0063 1.0360 1.0198 1.0213 1.0067 1.0070 1.0127 0.9866 0.9875 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1391 1.1118 1.1479 1.1092 1.1309 1.1347 1.1313 1.8419 0.8673 1.3419 0.9419 1.2980 1.5271 0.9215 0.9573 0.9740 1.0030 0.9935 1.0065 1.3399 0.8869 1.3624 1.4259 1.3941 1.0151 1.4841 1.3884 1.4013 0.9894 0.9514 1.4347 0.9796 1.4088 0.9759 0.9783 1.4104 0.9784 0.9779 0 16 1 22 2 22 3 22 4 25 5 25 6 25 7 14 8 11 8 14 8 30 9 12 9 21 10 11 10 12 10 26 10 27 11 28 11 29 12 16 13 14 13 15 13 19 15 20 15 22 16 18 17 18 17 21 17 25 18 31 19 23 19 32 20 24 20 33 21 34 23 24 23 35 24 36 -0.018058691 -1860.581408649482 18.07359 -19.55575 -1.48216 -5.35012 6.55449 1.20438 -15.48190 14.77082 -0.71109 2.03788 5.17988