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:-.7011,-.1604,2.3088;5.7729,-.1843,-1.1899;5.0188,-1.0338,.626;4.1313,-1.5605,-1.2674;-6.0053,.8935,-.8285;-5.2988,1.9947,.881;-4.4496,2.3601,-1.0575;2.182,-1.7062,.8866;.755,-1.3365,-.8236;-2.9282,-1.7608,-.5433;-.9347,-2.6655,.4502;.0559,-2.5987,-.7142;-1.9637,-1.584,.3555;2.3177,.3837,-.2382;1.7531,-.9869,-.0042;3.6851,.6004,-.4404;-1.929,-.4172,1.1211;-3.8772,.3488,.0015;-2.8873,.5626,.946;1.4619,1.4769,-.1804;4.1694,1.8957,-.5605;-3.8545,-.8341,-.7201;4.6476,-.5457,-.5625;1.9516,2.7701,-.2926;3.3069,2.9792,-.4762;-4.9123,1.3963,-.2503;-1.4372,-3.6322,.3974;-.4007,-2.6324,1.3971;.776,-3.4109,-.6135;-.4689,-2.7541,-1.6543;.4628,-.693,-1.5415;-2.8539,1.4665,1.5397;.401,1.3264,-.0313;5.2212,2.0791,-.7276;-4.6061,-1.0536,-1.4675;1.2712,3.6084,-.2344;3.7001,3.9823,-.5655; 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 2588.1561635041 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 4.890e-06 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.267 sec Total time needed 0.645 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:-.7011,-.1604,2.3088;5.7729,-.1843,-1.1899;5.0188,-1.0338,.626;4.1313,-1.5605,-1.2674;-6.0053,.8935,-.8285;-5.2988,1.9947,.881;-4.4496,2.3601,-1.0575;2.182,-1.7062,.8866;.755,-1.3365,-.8236;-2.9282,-1.7608,-.5433;-.9347,-2.6655,.4502;.0559,-2.5987,-.7142;-1.9637,-1.584,.3555;2.3177,.3837,-.2382;1.7531,-.9869,-.0042;3.6851,.6004,-.4404;-1.929,-.4172,1.1211;-3.8772,.3488,.0015;-2.8873,.5626,.946;1.4619,1.4769,-.1804;4.1694,1.8957,-.5605;-3.8545,-.8341,-.7201;4.6476,-.5457,-.5625;1.9516,2.7701,-.2926;3.3069,2.9792,-.4762;-4.9123,1.3963,-.2503;-1.4372,-3.6322,.3974;-.4007,-2.6324,1.3971;.776,-3.4109,-.6135;-.4689,-2.7541,-1.6543;.4628,-.693,-1.5415;-2.8539,1.4665,1.5397;.401,1.3264,-.0313;5.2212,2.0791,-.7276;-4.6061,-1.0536,-1.4675;1.2712,3.6084,-.2344;3.7001,3.9823,-.5655; 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:-.7011,-.1604,2.3088;5.7729,-.1843,-1.1899;5.0188,-1.0338,.626;4.1313,-1.5605,-1.2674;-6.0053,.8935,-.8285;-5.2988,1.9947,.881;-4.4496,2.3601,-1.0575;2.182,-1.7062,.8866;.755,-1.3365,-.8236;-2.9282,-1.7608,-.5433;-.9347,-2.6655,.4502;.0559,-2.5987,-.7142;-1.9637,-1.584,.3555;2.3177,.3837,-.2382;1.7531,-.9869,-.0042;3.6851,.6004,-.4404;-1.929,-.4172,1.1211;-3.8772,.3488,.0015;-2.8873,.5626,.946;1.4619,1.4769,-.1804;4.1694,1.8957,-.5605;-3.8545,-.8341,-.7201;4.6476,-.5457,-.5625;1.9516,2.7701,-.2926;3.3069,2.9792,-.4762;-4.9123,1.3963,-.2503;-1.4372,-3.6322,.3974;-.4007,-2.6324,1.3971;.776,-3.4109,-.6135;-.4689,-2.7541,-1.6543;.4628,-.693,-1.5415;-2.8539,1.4665,1.5397;.401,1.3264,-.0313;5.2212,2.0791,-.7276;-4.6061,-1.0536,-1.4675;1.2712,3.6084,-.2344;3.7001,3.9823,-.5655; 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 1374 GEPOL Volume 2511.8919 GEPOL Surface-area 1242.9471 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1860.56415747 2588.15616350 -4448.72032097 -7709.61126492 3260.89094394 -0.03679761 -3715.38488801 1854.82073054 2.00309649 99.999893539307 99.999893539307 199.999787078613 -144.353335108556 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 -2765.6153 -675.5908 -675.5575 -675.4964 -675.4489 -675.4448 -675.3636 -522.7640 -393.3283 -392.9033 -286.8102 -286.6695 -282.8389 -281.8806 -281.4930 -281.1894 -280.8803 -280.8045 -280.7413 -280.6648 -280.6498 -280.2234 -280.1829 -280.0702 -280.0249 -279.7642 -260.9152 -199.7539 -199.5196 -199.5079 -39.4182 -39.2934 -36.9129 -36.8206 -36.7626 -36.7027 -31.9379 -29.8419 -28.7130 -27.4873 -27.3672 -26.1904 -24.8875 -24.8174 -24.3003 -23.7960 -22.7317 -22.4145 -21.5071 -20.7789 -20.5910 -20.3240 -20.0426 -19.3936 -19.3583 -19.2793 -19.1389 -18.8538 -18.7403 -18.7135 -17.4761 -17.2026 -16.7200 -16.1742 -16.1091 -16.0116 -15.9434 -15.9231 -15.7943 -15.7105 -15.3805 -15.3327 -15.0854 -14.9141 -14.8556 -14.7683 -14.7490 -14.5477 -14.3279 -14.2804 -14.1578 -14.1355 -14.0716 -13.8713 -13.5812 -13.4015 -13.1608 -12.9294 -12.7555 -12.5939 -12.4190 -12.2232 -11.5149 -10.7441 -10.2966 -10.2053 -9.9292 -9.8562 -9.6193 -9.5100 0.5245 0.7412 0.9428 1.2335 2.7988 2.9632 3.4186 3.9427 4.2632 4.3918 4.6357 4.7927 4.8882 5.0653 5.1942 5.2273 5.3277 5.4993 5.6311 5.8077 5.8708 6.0494 6.0877 6.2634 6.4257 6.5636 6.7250 6.8251 7.1745 7.2899 7.4127 7.4717 7.6548 7.7779 7.9637 8.0362 8.1080 8.1676 8.3364 8.4938 8.5506 8.6956 8.8769 8.9189 9.0631 9.1041 9.1863 9.2550 9.3657 9.5377 9.7735 9.8455 9.9727 10.1947 10.2131 10.2803 10.5236 10.5303 10.7175 10.7915 10.9463 11.0538 11.1219 11.2505 11.3880 11.5265 11.6985 11.7869 11.9498 12.0342 12.1167 12.4966 12.5420 12.6116 12.7296 12.8457 12.9664 13.0990 13.4039 13.4152 13.5263 13.6335 13.6945 13.9437 13.9580 14.0498 14.1376 14.1718 14.3843 14.5164 14.6914 14.8559 14.9105 15.1529 15.3162 15.4952 15.5142 15.6719 15.7553 16.0527 16.1793 16.2293 16.5066 16.5375 16.8497 16.8774 16.9535 17.0600 17.2062 17.3080 17.4694 17.6022 17.7503 18.0024 18.1425 18.3806 18.4962 18.6765 18.9668 19.1017 19.2104 19.2473 19.3200 19.3958 19.6715 19.8325 20.1217 20.4038 20.4413 20.5879 20.6369 20.8086 20.9159 20.9948 21.1865 21.3167 21.5126 21.6383 21.6774 21.8784 22.1772 22.1846 22.3189 22.4087 22.5950 22.7022 22.8658 22.9699 23.0773 23.4148 23.4812 23.6930 23.8223 24.0054 24.0855 24.1738 24.3809 24.4711 24.5348 24.6686 24.7457 25.1058 25.3219 25.5011 25.6001 25.7124 25.7800 25.8604 25.9637 26.3389 26.4984 26.7795 26.9111 27.1306 27.2907 27.5298 27.6721 27.7776 27.8432 27.9704 28.3580 28.4573 28.6008 28.7383 28.8380 28.8559 28.9618 29.3387 29.3787 29.5504 29.6839 29.9665 30.2092 30.4431 30.4590 30.5775 30.9443 31.2380 31.5536 31.5788 31.6632 31.9053 32.1116 32.3722 32.5126 32.7344 32.8454 32.8862 33.1723 33.5056 33.5832 33.8136 34.0080 34.1356 34.2635 34.3794 34.7652 34.8980 35.0132 35.1374 35.3293 35.5447 35.6278 35.8563 36.2909 36.3794 36.5948 36.8593 36.9661 37.3898 37.6340 37.8580 38.1309 38.2770 38.4903 38.6367 39.0645 39.1056 39.2536 39.3538 39.5091 39.6120 39.7938 39.8710 40.1201 40.1939 40.3807 40.5970 40.6948 40.8225 40.9881 41.1264 41.3029 41.6991 41.8443 42.0900 42.1577 42.3383 42.5044 42.8348 43.2195 43.4282 43.7670 43.9815 44.5034 44.6996 44.9575 44.9766 45.1383 45.2956 45.4262 45.6229 45.8616 46.0006 46.2063 46.4006 46.5096 46.6134 47.1215 47.2143 47.2607 47.4983 47.6463 47.9473 48.2292 48.3466 48.6590 48.9511 49.1423 49.2821 49.5563 49.7187 49.9161 50.1915 50.3215 50.5044 50.7847 50.9382 51.0246 51.4436 51.8105 51.9226 52.2770 52.5188 52.8977 52.9763 53.2300 53.5062 53.7335 53.9174 54.1325 54.1719 54.3415 54.7785 54.8838 55.0063 55.3956 55.5849 55.6031 55.7531 56.0913 56.1548 56.2321 56.7867 57.1152 57.5034 57.6288 58.1362 58.2231 58.3650 58.5564 58.7402 58.8211 59.1300 59.3692 59.5980 59.9301 59.9815 60.1706 60.2389 60.3824 60.4995 60.7975 60.9861 61.0384 61.5497 61.8042 61.9758 62.2847 62.5262 62.8468 63.0289 63.2127 63.3133 63.7497 63.8692 64.1254 64.3912 64.4175 64.7257 65.1264 65.4059 65.4996 65.7610 66.1494 66.1875 66.3446 66.5399 66.7315 66.9112 67.0204 67.5187 67.5764 67.7623 67.8580 68.2448 68.4609 68.7379 68.8378 69.3180 69.8393 70.0915 70.4860 70.7507 70.9351 71.0550 71.3569 71.4736 71.6835 72.1769 72.3259 72.6231 72.7340 72.8402 73.1464 73.4859 73.7493 73.9567 74.4795 74.8173 74.9982 75.2786 75.5071 75.6708 75.9280 76.0271 76.3467 76.4932 76.8096 77.0683 77.6418 77.9628 78.0483 78.3579 78.7363 78.7556 79.0753 79.3332 79.4560 79.5943 79.7913 79.8155 80.2126 80.2921 80.4208 80.7330 80.8784 80.9673 81.2040 81.2613 81.4191 81.5167 81.6966 82.0367 82.1854 82.3516 82.5652 82.7193 82.7510 82.9618 83.1291 83.1526 83.5896 83.6890 83.8093 84.0035 84.1621 84.3741 84.6392 84.6528 84.9355 85.0466 85.2027 85.4537 85.5930 85.7503 85.9803 86.0500 86.3047 86.4571 86.6539 86.8251 87.1936 87.3519 87.4086 87.5391 87.7030 87.8213 87.9572 88.0133 88.0848 88.3012 88.4798 88.7218 88.7813 89.0048 89.0389 89.2696 89.2913 89.6744 89.7387 89.8595 90.1142 90.1442 90.2816 90.4760 90.8899 91.0092 91.1695 91.2486 91.4339 91.5785 91.6765 91.7674 92.0980 92.1550 92.4171 92.6346 92.6907 92.9131 92.9444 93.3903 93.5281 93.6066 93.6748 93.8238 94.0088 94.1434 94.2073 94.4689 94.6501 94.8691 95.2581 95.4386 95.6389 95.6677 95.8828 95.9344 96.1238 96.2684 96.3690 96.6249 96.7396 96.9835 97.1687 97.4489 97.5666 97.7113 97.9029 98.1113 98.2305 98.4346 98.4882 98.8254 98.9881 99.3001 99.4652 99.8905 100.0727 100.3908 100.6653 100.7168 100.8964 101.3552 101.4201 101.7949 102.1872 102.3790 102.5730 102.7817 102.8686 102.9883 103.3551 103.5657 103.7041 103.8225 103.9587 104.3091 104.4717 104.7769 104.8917 105.0349 105.3547 105.6048 105.6652 105.7731 106.2659 106.4095 106.5253 106.7220 106.8044 106.9670 107.2447 107.3440 107.6774 107.8762 108.0796 108.2196 108.4073 108.5723 108.8195 109.0466 109.2008 109.5583 109.7434 109.8684 109.9272 110.0679 110.3468 110.4848 110.5286 110.7575 110.8835 111.1380 111.1956 111.2776 111.5747 111.6563 111.9553 111.9909 112.3357 112.4933 112.6275 112.8560 113.1840 113.2464 113.6409 113.8465 113.8967 114.4657 114.7121 114.9677 115.1137 115.2557 115.5990 116.1315 116.4062 116.5653 116.8142 116.9201 117.0861 117.4537 117.5314 117.6141 117.7794 117.8871 117.9646 118.2729 118.5667 118.9090 119.0140 119.2125 119.5378 119.6608 119.9195 120.1631 120.3513 120.7716 120.8956 121.1739 121.3502 121.3755 121.6743 122.2024 122.5097 122.8320 123.4542 124.0287 124.1551 124.3807 124.5526 124.9164 125.2879 125.5272 125.8297 126.0156 126.2829 126.7952 127.0778 127.2442 127.8138 128.1916 128.8278 129.2168 129.7565 129.8851 130.0796 131.0325 131.4997 132.1740 132.4517 132.7484 132.8113 133.1803 133.2886 133.7976 133.9292 134.2762 134.4057 135.0812 135.3090 135.4702 135.6856 136.0650 136.7921 137.0851 137.4550 137.6057 138.0130 138.2174 138.3546 138.9587 139.4901 139.9755 140.1799 140.4886 141.0206 141.1718 142.0232 142.2608 143.0910 143.6385 143.8132 144.1371 144.4193 144.7945 145.3459 145.5299 145.9366 146.5979 147.0946 147.2739 147.5649 148.0151 148.4316 148.5583 148.9242 149.3973 149.6313 150.0450 150.2363 150.6685 150.8432 151.3283 151.6697 151.7362 152.0697 152.5583 152.8875 153.3050 153.7592 154.1565 154.3392 154.8811 155.3742 155.7757 155.9342 156.3469 156.9804 157.4123 157.9076 159.0229 160.7823 161.3251 161.8901 163.0041 163.5852 164.2101 164.9196 166.3680 166.8120 167.5368 169.0959 171.9369 172.9881 177.3504 177.7451 178.6982 179.5315 181.6567 184.0411 187.3538 187.5513 188.4851 188.5599 188.5700 188.6575 188.6877 188.7427 188.8836 188.9319 188.9761 189.0335 189.1759 189.2279 189.2916 189.3305 189.4824 189.5182 190.0219 190.3665 192.1370 192.4578 192.5502 192.7938 192.8844 193.3434 194.5851 194.9094 195.1956 195.2811 195.9921 196.6598 196.8027 199.0861 202.7960 202.9396 203.0676 203.3291 204.7639 204.8138 206.6263 206.7151 209.4853 209.5207 209.8971 210.0507 223.5785 224.2605 224.4410 227.4303 227.7639 228.1595 228.3257 228.6694 228.7426 229.5035 230.4498 232.7745 232.9354 233.0858 233.9025 235.5528 235.7194 238.7680 239.0677 240.8974 241.1451 241.1540 241.4887 244.0433 244.3574 245.6702 246.0278 247.0013 247.2755 247.3177 247.8620 250.0853 250.7798 251.4750 251.6383 297.0318 299.0541 313.4230 613.5585 619.8655 625.5801 625.7338 629.4358 632.6344 633.3466 635.1114 636.2024 636.6418 638.2170 640.2404 642.7831 644.9314 645.3555 658.4995 716.8150 891.0849 901.9768 1201.1870 1558.1348 1558.9117 1559.0118 1561.3035 1561.4715 1564.3688 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 -0.071477 -0.181172 -0.174925 -0.181552 -0.177371 -0.178442 -0.176949 -0.509781 -0.157104 -0.360620 -0.109476 -0.067220 0.226588 0.108481 0.301534 -0.158294 -0.036099 -0.059089 -0.072350 -0.213298 -0.061444 0.006983 0.529184 -0.148202 -0.163234 0.552355 0.102831 0.095562 0.108143 0.120439 0.188847 0.138269 0.163042 0.148611 0.136446 0.163838 0.166946 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 17.0715 9.1812 9.1749 9.1816 9.1774 9.1784 9.1769 8.5098 7.1571 7.3606 6.1095 6.0672 5.7734 5.8915 5.6985 6.1583 6.0361 6.0591 6.0723 6.2133 6.0614 5.9930 5.4708 6.1482 6.1632 5.4476 0.8972 0.9044 0.8919 0.8796 0.8112 0.8617 0.8370 0.8514 0.8636 0.8362 0.8331 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 -0.0715 -0.1812 -0.1749 -0.1816 -0.1774 -0.1784 -0.1769 -0.5098 -0.1571 -0.3606 -0.1095 -0.0672 0.2266 0.1085 0.3015 -0.1583 -0.0361 -0.0591 -0.0723 -0.2133 -0.0614 0.0070 0.5292 -0.1482 -0.1632 0.5524 0.1028 0.0956 0.1081 0.1204 0.1888 0.1383 0.1630 0.1486 0.1364 0.1638 0.1669 1.2444 1.1179 1.1172 1.1167 1.1282 1.1237 1.1141 1.9849 3.1738 3.0617 3.8191 3.8821 3.6984 3.5693 4.1292 3.8098 4.0250 3.6996 4.0622 3.9934 3.8552 4.1001 4.4717 3.9816 3.9234 4.4228 1.0297 1.0422 1.0152 1.0134 0.9968 1.0218 0.9951 1.0068 1.0127 0.9900 0.9873 1.2444 1.1179 1.1172 1.1167 1.1282 1.1237 1.1141 1.9849 3.1738 3.0617 3.8191 3.8821 3.6984 3.5693 4.1292 3.8098 4.0250 3.6996 4.0622 3.9934 3.8552 4.1001 4.4717 3.9816 3.9234 4.4228 1.0297 1.0422 1.0152 1.0134 0.9968 1.0218 0.9951 1.0068 1.0127 0.9900 0.9873 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0859 1.1388 1.1380 1.1176 1.1339 1.1302 1.1354 1.8571 0.8950 1.3385 0.9597 1.3752 1.5398 0.9014 0.9212 0.9926 1.0311 1.0029 0.9910 1.3056 0.8530 1.3470 1.3926 1.4010 1.0241 1.4659 1.3981 1.3675 0.9881 0.9554 1.4587 0.9540 1.3885 0.9787 0.9829 1.4288 0.9799 0.9796 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 -0.020230589 -1860.584388058234 3.65284 -5.11618 -1.46334 -3.74228 5.45758 1.71530 -3.75617 2.46879 -1.28738 2.59633 6.59935