Orca 5.0.2 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 37 38 Cl Cl F F F O O O O 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 1 1 2 2 2 3 3 3 3 4 4 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 6 6 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.6911,1.0403,1.5334;4.5597,-1.7934,.2204;.0512,-3.8428,1.0161;-5.5334,-.0864,-1.0751;-4.3037,1.5419,-.3927;2.9926,.513,-.4256;-4.6312,-.205,.9679;2.9713,3.899,-1.3409;4.653,2.5362,-.7456;-3.4393,-2.0712,.1171;-2.1909,-2.4774,-.0659;-1.4039,-1.4975,.3505;.0549,-1.5938,.3044;-2.184,-.4239,.8136;-3.4817,-.831,.6329;.8155,-.4842,-.0705;.7331,-2.7556,.6374;2.2016,-.5229,-.0908;2.111,-2.8336,.612;2.8397,-1.7174,.2516;-4.5469,-2.9202,-.2641;2.3819,1.7432,-.7323;-5.1929,.6221,.0194;3.4837,2.753,-.9348;3.8458,5.0295,-1.5302;4.1282,5.7421,-.2295;.2975,.4149,-.3726;2.6072,-3.756,.883;-4.2725,-3.9509,-.0631;-4.7784,-2.8107,-1.3209;-5.4233,-2.6741,.3271;1.7679,1.6775,-1.6368;1.7372,2.0928,.0833;-6.0681,1.0956,.4564;3.3035,5.678,-2.2153;4.7643,4.7132,-2.0249;3.2073,6.0692,.2528;4.6866,5.1208,.4698;4.7279,6.6287,-.437; 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 1421 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1010 ENuc 2697.1804530601 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 7.778e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.529 sec 17 17 9 9 9 8 8 8 8 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 1 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.6911,1.0403,1.5334;4.5597,-1.7934,.2204;.0512,-3.8428,1.0161;-5.5334,-.0864,-1.0751;-4.3037,1.5419,-.3927;2.9926,.513,-.4256;-4.6312,-.205,.9679;2.9713,3.899,-1.3409;4.653,2.5362,-.7456;-3.4393,-2.0712,.1171;-2.1909,-2.4774,-.0659;-1.4039,-1.4975,.3505;.0549,-1.5938,.3044;-2.184,-.4239,.8136;-3.4817,-.831,.6329;.8155,-.4842,-.0705;.7331,-2.7556,.6374;2.2016,-.5229,-.0908;2.111,-2.8336,.612;2.8397,-1.7174,.2516;-4.5469,-2.9202,-.2641;2.3819,1.7432,-.7323;-5.1929,.6221,.0194;3.4837,2.753,-.9348;3.8458,5.0295,-1.5302;4.1282,5.7421,-.2295;.2975,.4149,-.3726;2.6072,-3.756,.883;-4.2725,-3.9509,-.0631;-4.7784,-2.8107,-1.3209;-5.4233,-2.6741,.3271;1.7679,1.6775,-1.6368;1.7372,2.0928,.0833;-6.0681,1.0956,.4564;3.3035,5.678,-2.2153;4.7643,4.7132,-2.0249;3.2073,6.0692,.2528;4.6866,5.1208,.4698;4.7279,6.6287,-.437; 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" 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.6911,1.0403,1.5334;4.5597,-1.7934,.2204;.0512,-3.8428,1.0161;-5.5334,-.0864,-1.0751;-4.3037,1.5419,-.3927;2.9926,.513,-.4256;-4.6312,-.205,.9679;2.9713,3.899,-1.3409;4.653,2.5362,-.7456;-3.4393,-2.0712,.1171;-2.1909,-2.4774,-.0659;-1.4039,-1.4975,.3505;.0549,-1.5938,.3044;-2.184,-.4239,.8136;-3.4817,-.831,.6329;.8155,-.4842,-.0705;.7331,-2.7556,.6374;2.2016,-.5229,-.0908;2.111,-2.8336,.612;2.8397,-1.7174,.2516;-4.5469,-2.9202,-.2641;2.3819,1.7432,-.7323;-5.1929,.6221,.0194;3.4837,2.753,-.9348;3.8458,5.0295,-1.5302;4.1282,5.7421,-.2295;.2975,.4149,-.3726;2.6072,-3.756,.883;-4.2725,-3.9509,-.0631;-4.7784,-2.8107,-1.3209;-5.4233,-2.6741,.3271;1.7679,1.6775,-1.6368;1.7372,2.0928,.0833;-6.0681,1.0956,.4564;3.3035,5.678,-2.2153;4.7643,4.7132,-2.0249;3.2073,6.0692,.2528;4.6866,5.1208,.4698;4.7279,6.6287,-.437; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2284 GEPOL Volume 2599.6307 GEPOL Surface-area 1438.4125 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2209.92045402 2697.18045306 -4907.10090708 -8406.59196762 3499.49106054 -0.04368430 -4413.62387157 2203.70341755 2.00282118 104.999980687412 104.999980687412 209.999961374824 -157.824589590797 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 -2765.6059 -2765.4523 -675.2749 -675.2593 -674.9574 -525.4401 -524.8591 -524.7397 -523.3678 -395.1173 -393.3286 -285.7755 -283.6268 -282.6435 -282.2815 -281.9486 -281.7050 -281.5875 -281.3261 -281.1124 -281.0057 -280.6378 -280.5486 -280.2794 -280.2172 -279.2528 -260.8638 -260.7208 -199.7104 -199.5593 -199.4568 -199.4541 -199.3219 -199.3086 -38.4165 -36.8850 -36.4521 -33.8724 -33.8330 -33.0172 -32.5088 -31.3539 -27.9728 -27.5638 -26.8186 -26.2173 -24.8994 -24.8529 -24.1430 -24.0457 -22.9907 -22.7530 -22.1047 -21.1419 -20.5323 -20.1143 -19.9349 -19.5011 -19.0184 -18.6623 -18.6183 -18.1999 -17.8332 -17.6101 -17.3783 -16.8733 -16.7991 -16.7240 -16.2285 -16.1659 -16.0528 -15.7358 -15.5310 -15.4356 -15.2274 -14.9847 -14.9291 -14.8008 -14.5399 -14.4347 -14.3786 -14.3192 -14.1329 -13.8317 -13.6487 -13.5912 -13.4963 -13.1765 -13.0814 -12.7325 -12.7071 -12.5313 -12.3196 -12.1893 -11.9504 -11.8284 -11.7528 -11.3771 -11.1819 -10.7747 -10.7459 -10.1740 -9.2945 -9.0878 -8.4354 0.7521 1.7621 2.2256 2.3822 2.9387 3.1848 3.4527 3.6990 3.7561 4.0828 4.3005 4.5528 4.6842 4.7669 4.8742 4.9592 5.1674 5.2807 5.3670 5.4866 5.6008 5.6764 5.7029 5.7823 5.9911 6.0603 6.2309 6.3244 6.4663 6.5769 6.7412 6.9558 7.1411 7.2095 7.5034 7.6250 7.6518 7.7353 7.9611 8.1092 8.1299 8.3107 8.3362 8.5511 8.6450 8.7603 8.8353 8.8749 9.1120 9.1539 9.3127 9.4578 9.4898 9.6625 9.7494 10.0102 10.1689 10.2331 10.4537 10.5369 10.6581 10.7900 10.9268 11.0214 11.1807 11.3193 11.4593 11.4790 11.7004 11.7130 11.7922 11.8757 11.9787 12.1063 12.2139 12.2785 12.3821 12.4672 12.4981 12.7399 12.7864 12.8622 12.9911 13.0434 13.2346 13.4366 13.4780 13.5698 13.6690 13.8250 13.8890 14.0016 14.0331 14.1363 14.3643 14.3929 14.5108 14.5671 14.7370 14.7761 14.8944 15.1129 15.2125 15.3205 15.3792 15.5666 15.6336 15.9345 16.1346 16.1654 16.2021 16.2805 16.5124 16.5764 16.6686 16.8406 16.9989 17.0244 17.1764 17.3189 17.3628 17.7037 17.8113 17.9028 18.1015 18.2906 18.4001 18.4457 18.5967 18.7771 18.8814 19.2131 19.4147 19.4846 19.7787 19.9328 20.0905 20.1779 20.3420 20.4418 20.5654 20.7755 20.8738 20.9855 21.1025 21.2259 21.4765 21.6546 21.7784 22.0287 22.1368 22.1870 22.4252 22.5713 22.6004 22.7324 22.9673 23.1041 23.2279 23.2643 23.5100 23.6986 23.9786 24.0434 24.2972 24.4286 24.5132 24.7029 24.7432 24.9718 25.2400 25.3051 25.4048 25.6090 25.6946 25.8433 26.1415 26.3361 26.3388 26.4788 26.6617 26.7687 27.0713 27.0859 27.3112 27.4353 27.5296 27.5871 27.7764 27.8995 28.0491 28.2829 28.4130 28.4916 28.5805 28.7993 28.9724 29.0896 29.2385 29.4376 29.7330 29.8641 30.0987 30.1980 30.4202 30.4854 30.7985 30.8569 31.0065 31.3656 31.6012 31.6813 31.7072 31.8309 31.9616 32.3228 32.4978 32.6126 32.7540 32.8119 32.8949 33.1983 33.2185 33.5192 33.7668 33.9490 34.0168 34.1357 34.4284 34.5146 34.5329 34.7290 34.8203 34.9935 35.3072 35.5220 35.7723 35.9162 36.2402 36.4704 36.5636 36.8942 37.0686 37.2001 37.3166 37.7126 37.8068 37.9050 38.2514 38.5837 38.6185 38.7626 39.0571 39.2976 39.6819 40.0044 40.1071 40.2948 40.4091 40.7251 40.8231 41.0384 41.2119 41.3825 41.5360 41.6936 41.7520 41.8942 42.2558 42.3337 42.6180 42.7509 42.8776 42.9838 43.1699 43.2762 43.5322 43.7154 43.9550 44.0471 44.2303 44.4309 44.5043 44.6608 44.7002 44.9076 45.1209 45.4095 45.5220 45.7924 45.9419 46.0338 46.4348 46.5338 46.8080 47.1733 47.3337 47.4330 47.5827 47.8507 47.9422 48.0619 48.6603 48.8961 49.4418 49.5579 49.8212 49.8648 50.4992 50.8801 50.9234 51.1871 51.3895 51.5297 51.6723 51.8185 51.9792 52.1847 52.4404 52.4827 52.7235 52.9442 52.9866 53.1035 53.3622 53.5159 53.7681 53.9935 54.2828 54.5787 54.8032 54.9400 55.1307 55.3236 55.7077 55.8755 55.9509 55.9911 56.1283 56.4775 56.6861 56.7395 57.0610 57.0901 57.4006 57.7509 57.9353 58.1984 58.3524 58.5058 58.7649 59.0624 59.2749 59.3644 59.5082 59.7124 59.7349 59.9198 60.1220 60.2868 60.5384 60.6743 60.7673 61.0917 61.4222 61.6578 61.7206 61.9653 62.3213 62.5049 62.6663 62.8443 63.0258 63.1745 63.4082 63.8284 63.8525 64.0788 64.1948 64.3520 64.6107 64.7141 64.8354 65.0168 65.1743 65.4203 65.5370 65.5834 65.8881 66.0073 66.1202 66.3026 66.7768 66.8620 67.0900 67.2570 67.3598 67.6646 68.3168 68.8306 69.2162 69.3928 69.5520 69.7491 69.8819 70.0363 70.6612 70.7584 71.0251 71.1619 71.3845 71.8183 71.9041 72.4169 72.6216 72.7545 72.7635 73.0652 73.3530 73.6983 73.7552 74.0352 74.2512 74.9231 75.0079 75.0965 75.3440 75.5409 75.6146 75.7718 76.0753 76.3081 76.8688 76.9853 77.1597 77.3158 77.4256 78.0717 78.1501 78.4013 78.7631 78.8980 79.0478 79.1585 79.2938 79.5023 79.5528 79.6618 80.2595 80.3589 80.5177 80.6110 80.8059 80.9895 81.0855 81.2569 81.3912 81.4808 81.5618 81.8058 81.9471 82.1457 82.1640 82.5479 82.6518 82.8512 82.9672 83.0029 83.1621 83.3050 83.6485 83.6846 84.0149 84.0485 84.1425 84.4471 84.5320 84.6597 84.6936 84.9017 85.0928 85.3483 85.4910 85.7209 85.8007 85.8842 86.0650 86.4046 86.4354 86.5686 86.5929 86.7365 86.9572 87.1021 87.3372 87.4039 87.5825 87.6306 87.7951 88.0799 88.2357 88.2709 88.4593 88.5711 88.9162 88.9753 89.0915 89.4017 89.5584 89.8299 89.9201 90.2446 90.3111 90.6220 90.7532 90.9327 91.1165 91.2690 91.3469 91.5450 91.7421 91.8720 91.9733 92.3622 92.5319 92.6176 92.9355 93.0376 93.2208 93.2506 93.5451 93.6537 93.8569 93.9409 93.9886 94.2382 94.6220 94.6860 94.8558 95.0655 95.3210 95.3725 95.6420 95.8870 96.1215 96.2151 96.3504 96.6149 96.6923 97.1333 97.2591 97.2903 97.5175 97.8169 97.8518 98.0577 98.1494 98.4164 98.4371 98.5308 98.7246 99.1997 99.2776 99.4915 99.5260 99.7552 100.1326 100.1798 100.4158 100.6110 100.9250 101.2746 101.3903 101.5341 101.7897 101.8366 102.1906 102.4504 102.5431 102.6115 102.8935 102.9683 103.3880 103.4288 103.6726 104.0121 104.3102 104.4974 104.7481 104.7718 105.1456 105.4249 105.6470 105.7231 105.8534 105.9698 106.4687 106.6587 106.8422 107.0910 107.2975 107.4057 107.7225 107.9767 108.2081 108.3356 108.6561 108.7354 108.8314 109.2436 109.6502 109.7910 109.8068 110.2253 110.4582 110.7131 110.9051 110.9719 111.1804 111.3571 111.4633 111.7446 111.9357 112.1812 112.3052 112.7851 112.8906 113.0629 113.1824 113.3066 113.6415 113.8971 114.1131 114.3751 114.6108 114.7835 114.8266 114.9738 115.5800 115.6705 115.8802 115.9866 116.1691 116.5557 116.6689 116.9585 117.2544 117.4794 117.6867 117.7610 117.9084 118.0508 118.4003 118.5487 118.6667 118.7522 119.0764 119.3082 119.4295 119.7265 119.9618 120.3700 120.5051 120.8685 121.2515 121.5394 121.7793 122.0795 122.2323 122.5238 122.8161 123.5693 124.1006 124.3325 124.9671 125.2040 125.4221 125.8800 126.1413 126.2540 126.6621 126.8890 127.2905 127.5488 127.9129 128.2305 128.4904 129.2085 129.5932 130.0930 130.3986 130.5628 130.7743 131.0440 131.4704 131.7778 131.9256 132.5240 133.0789 133.3042 133.5846 133.7289 134.0239 134.1806 134.3006 134.6442 134.9945 135.0708 135.4776 135.9959 136.1013 136.5465 137.0355 137.5907 137.6440 137.7505 138.0147 138.2237 138.5326 138.7629 139.1650 139.4168 139.6886 140.1531 140.8532 141.3913 141.8312 142.2430 142.4882 142.6564 142.8807 143.0250 143.9106 144.0702 144.2284 144.5972 144.9082 144.9937 145.4483 146.1206 146.5479 146.8219 146.9535 147.4158 147.4560 147.8049 148.2250 148.4318 148.5550 148.6737 148.9622 149.0106 149.2654 149.6007 149.8851 150.4414 150.6148 151.0341 151.1233 151.7217 152.1438 152.3061 152.7557 152.9208 153.0287 153.0766 153.6258 153.9180 154.2277 154.5849 155.0443 155.2067 155.8362 156.1476 156.5000 156.6791 156.7221 157.2438 157.7958 158.5571 159.2105 159.7860 160.3697 161.6813 161.7749 162.5564 162.7358 163.2126 164.4113 167.0014 167.0885 168.5951 170.0837 170.7148 171.0768 172.0939 172.5134 172.9385 173.3661 174.2112 176.3193 177.8180 178.0197 179.6796 180.6284 182.3226 183.9489 184.2450 185.0291 185.4451 185.6947 186.1604 187.3021 188.8151 188.8992 189.1021 189.3177 189.4116 189.4818 189.8062 189.9841 190.6528 191.3711 192.2411 192.3567 192.7735 193.0438 193.4886 194.8501 194.9282 196.0076 196.3275 196.6956 197.6751 198.0840 200.0378 201.5327 202.2233 202.2949 203.5512 204.5417 204.5879 205.2264 205.8633 206.1164 207.2114 207.8428 211.4328 221.5671 222.3524 223.3091 223.3130 223.5994 224.1603 227.5133 227.8075 228.9898 229.7051 230.0293 230.1885 230.3761 232.5437 234.2989 236.0299 239.6635 241.1740 243.4621 245.3216 246.0188 247.7624 247.9919 248.3388 248.8411 294.8214 295.7210 297.8918 298.8040 313.2081 313.2572 614.0956 619.2235 625.2412 631.5374 631.8638 633.5063 634.6358 635.2470 636.9498 637.8144 639.7743 642.1019 646.5208 648.1245 652.6785 714.9522 719.2915 883.4558 899.5721 1196.8499 1207.4945 1208.0031 1215.3798 1555.5934 1560.5104 1563.8017 -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 Cl Cl F F F O O O O 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 -0.061053 -0.075729 -0.212988 -0.201825 -0.196115 -0.315489 -0.322443 -0.289517 -0.472752 0.122495 -0.325324 0.216084 -0.128522 -0.112456 0.210912 -0.162520 0.238971 0.222854 -0.194691 0.028839 -0.170684 0.031874 0.429733 0.413563 0.036723 -0.249428 0.138519 0.132855 0.122140 0.128920 0.127420 0.136807 0.129843 0.142256 0.111623 0.093748 0.089870 0.088665 0.096821 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 F F F O O O O 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 17.0611 17.0757 9.2130 9.2018 9.1961 8.3155 8.3224 8.2895 8.4728 6.8775 7.3253 5.7839 6.1285 6.1125 5.7891 6.1625 5.7610 5.7771 6.1947 5.9712 6.1707 5.9681 5.5703 5.5864 5.9633 6.2494 0.8615 0.8671 0.8779 0.8711 0.8726 0.8632 0.8702 0.8577 0.8884 0.9063 0.9101 0.9113 0.9032 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0611 -0.0757 -0.2130 -0.2018 -0.1961 -0.3155 -0.3224 -0.2895 -0.4728 0.1225 -0.3253 0.2161 -0.1285 -0.1125 0.2109 -0.1625 0.2390 0.2229 -0.1947 0.0288 -0.1707 0.0319 0.4297 0.4136 0.0367 -0.2494 0.1385 0.1329 0.1221 0.1289 0.1274 0.1368 0.1298 0.1423 0.1116 0.0937 0.0899 0.0887 0.0968 1.2492 1.2382 1.0772 1.0829 1.0889 2.0941 2.1207 2.1362 2.0270 3.3447 2.9124 3.7548 3.5864 3.9696 4.0899 3.8413 4.0394 4.0185 4.0208 3.8635 3.8766 3.8395 4.2101 4.1935 3.8396 3.9224 1.0211 1.0180 1.0039 0.9879 0.9955 0.9928 0.9943 0.9747 0.9959 1.0097 1.0040 1.0117 1.0069 1.2492 1.2382 1.0772 1.0829 1.0889 2.0941 2.1207 2.1362 2.0270 3.3447 2.9124 3.7548 3.5864 3.9696 4.0899 3.8413 4.0394 4.0185 4.0208 3.8635 3.8766 3.8395 4.2101 4.1935 3.8396 3.9224 1.0211 1.0180 1.0039 0.9879 0.9955 0.9928 0.9943 0.9747 0.9959 1.0097 1.0040 1.0117 1.0069 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1575 1.0824 1.0652 1.0684 1.0789 1.1270 0.9081 1.0329 1.0527 1.2300 0.8505 1.8972 1.0810 1.3194 0.8897 1.6136 0.1167 0.8750 1.2518 1.2866 1.3862 1.5101 1.4311 0.9428 1.4723 1.2982 1.3979 0.9761 0.9767 0.9698 0.9738 0.9885 0.9556 0.9524 0.9775 0.9612 0.9803 0.9968 0.9867 0.9893 0.9832 0 13 1 19 2 16 3 22 4 22 5 17 5 21 6 14 6 22 7 23 7 24 8 23 9 10 9 14 9 20 10 11 10 14 11 12 11 13 12 15 12 16 13 14 15 17 15 26 16 18 17 19 18 19 18 27 20 28 20 29 20 30 21 23 21 31 21 32 22 33 24 25 24 34 24 35 25 36 25 37 25 38 -0.018453382 -2209.938907406620 11.28126 -14.61664 -3.33538 22.40233 -20.73177 1.67056 -7.55898 7.18672 -0.37225 3.74888 9.52889