Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S F F F O O 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 1 2 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 428.6835095999998 AuxInfo=1/0/N:27,26,20,21,24,25,17,22,15,14,23,16,19,18,28,1,3,4,5,12,13,7,10,11,8,9,6,2/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1,23.1,24.1,25.1,26.1/rA:37nClSFFFOO1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s2;s2;;;s2;s10s11;;s6;s13s14;s14s15;s7s12s14;s6;s15;s16s20;;s1s19;s19;s22s23;s22s24;s2;s3s4s5s22;s17;s20;s21;s24;s25;s26;s27;s27;s27;/rC:-2.3249,.3604,-3.1778;3.1977,-2.1688,-.4939;-6.0275,.4961,1.7259;-6.2437,-.8353,.0509;-5.0827,-1.4297,1.762;-.6591,1.7215,-1.251;1.9727,-.7756,2.7315;2.0145,-2.2493,-1.3675;4.2164,-1.1978,-.9315;5.2337,1.9947,.5961;4.6071,.3619,1.8141;2.7985,-2.0322,1.0598;4.39,1.2196,.9879;2.123,.3178,.6782;.5521,1.5595,-.6537;3.0595,1.3196,.4379;.8643,.4441,.1121;2.3382,-.8921,1.5606;-1.7817,1.2055,-.6814;1.4949,2.552,-.8893;2.7549,2.4239,-.3478;-4.1408,.1919,.3593;-2.6844,.5457,-1.5047;-2.0705,1.3703,.6664;-3.8684,.0419,-.9907;-3.2428,.8592,1.1864;3.9586,-3.7705,-.484;-5.3774,-.3926,.9652;.1344,-.3392,.272;1.2426,3.4145,-1.4909;3.4877,3.196,-.5302;-1.38,1.8999,1.3099;-4.5525,-.4701,-1.6531;-3.4471,.9919,2.2406;4.8278,-3.7624,.1696;3.2446,-4.5152,-.14;4.2689,-4.0043,-1.5014; 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 1475 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 222 Dim 1016 ENuc 3053.1754255224 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 5.326e-06 Time for diagonalization 0.419 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.445 sec Total time needed 0.876 sec 17 16 9 9 9 8 8 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 1 428.6835095999998 AuxInfo=1/0/N:27,26,20,21,24,25,17,22,15,14,23,16,19,18,28,1,3,4,5,12,13,7,10,11,8,9,6,2/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1,23.1,24.1,25.1,26.1/rA:37nClSFFFOO1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s2;s2;;;s2;s10s11;;s6;s13s14;s14s15;s7s12s14;s6;s15;s16s20;;s1s19;s19;s22s23;s22s24;s2;s3s4s5s22;s17;s20;s21;s24;s25;s26;s27;s27;s27;/rC:-2.3249,.3604,-3.1778;3.1977,-2.1688,-.4939;-6.0275,.4961,1.7259;-6.2437,-.8353,.0509;-5.0827,-1.4297,1.762;-.6591,1.7215,-1.251;1.9727,-.7756,2.7315;2.0145,-2.2493,-1.3675;4.2164,-1.1978,-.9315;5.2337,1.9947,.5961;4.6071,.3619,1.8141;2.7985,-2.0322,1.0598;4.39,1.2196,.9879;2.123,.3178,.6782;.5521,1.5595,-.6537;3.0595,1.3196,.4379;.8643,.4441,.1121;2.3382,-.8921,1.5606;-1.7817,1.2055,-.6814;1.4949,2.552,-.8893;2.7549,2.4239,-.3478;-4.1408,.1919,.3593;-2.6844,.5457,-1.5047;-2.0705,1.3703,.6664;-3.8684,.0419,-.9907;-3.2428,.8592,1.1864;3.9586,-3.7705,-.484;-5.3774,-.3926,.9652;.1344,-.3392,.272;1.2426,3.4145,-1.4909;3.4877,3.196,-.5302;-1.38,1.8999,1.3099;-4.5525,-.4701,-1.6531;-3.4471,.9919,2.2406;4.8278,-3.7624,.1696;3.2446,-4.5152,-.14;4.2689,-4.0043,-1.5014; -1 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 428.6835095999998 AuxInfo=1/0/N:27,26,20,21,24,25,17,22,15,14,23,16,19,18,28,1,3,4,5,12,13,7,10,11,8,9,6,2/E:(17,18,19)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,22.1,23.1,24.1,25.1,26.1/rA:37nClSFFFOO1O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s2;s2;;;s2;s10s11;;s6;s13s14;s14s15;s7s12s14;s6;s15;s16s20;;s1s19;s19;s22s23;s22s24;s2;s3s4s5s22;s17;s20;s21;s24;s25;s26;s27;s27;s27;/rC:-2.3249,.3604,-3.1778;3.1977,-2.1688,-.4939;-6.0275,.4961,1.7259;-6.2437,-.8353,.0509;-5.0827,-1.4297,1.762;-.6591,1.7215,-1.251;1.9727,-.7756,2.7315;2.0145,-2.2493,-1.3675;4.2164,-1.1978,-.9315;5.2337,1.9947,.5961;4.6071,.3619,1.8141;2.7985,-2.0322,1.0598;4.39,1.2196,.9879;2.123,.3178,.6782;.5521,1.5595,-.6537;3.0595,1.3196,.4379;.8643,.4441,.1121;2.3382,-.8921,1.5606;-1.7817,1.2055,-.6814;1.4949,2.552,-.8893;2.7549,2.4239,-.3478;-4.1408,.1919,.3593;-2.6844,.5457,-1.5047;-2.0705,1.3703,.6664;-3.8684,.0419,-.9907;-3.2428,.8592,1.1864;3.9586,-3.7705,-.484;-5.3774,-.3926,.9652;.1344,-.3392,.272;1.2426,3.4145,-1.4909;3.4877,3.196,-.5302;-1.38,1.8999,1.3099;-4.5525,-.4701,-1.6531;-3.4471,.9919,2.2406;4.8278,-3.7624,.1696;3.2446,-4.5152,-.14;4.2689,-4.0043,-1.5014; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 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 2135 GEPOL Volume 2540.6498 GEPOL Surface-area 1373.6781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2296.05173311 3053.17542552 -5349.22715863 -9260.29698124 3911.06982261 -0.12938763 -4585.32001226 2289.26827915 2.00296315 111.000055863083 111.000055863083 222.000111726165 -167.407462928622 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 1010 1011 1012 1013 1014 1015 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5037 -2425.6493 -675.5081 -675.4254 -675.3887 -525.1803 -524.5117 -524.4855 -522.8406 -522.8158 -522.4587 -399.4271 -391.8767 -286.6493 -282.7151 -282.2184 -282.1757 -281.7817 -281.4462 -280.8891 -280.6691 -280.5417 -280.4954 -280.3735 -280.2595 -280.2494 -280.1260 -280.0056 -260.7722 -223.2954 -199.6125 -199.3716 -199.3594 -167.6106 -167.5915 -167.5816 -39.2922 -37.4943 -36.7911 -36.6856 -33.6076 -33.0906 -32.4943 -31.4191 -29.9352 -28.1399 -27.7621 -27.4448 -26.6662 -25.6088 -24.7997 -24.5124 -23.7441 -23.7286 -22.9844 -22.0566 -21.0682 -20.6003 -20.3601 -20.1517 -19.5652 -19.2676 -19.2194 -18.9050 -18.4848 -18.3935 -18.1607 -17.5456 -17.3082 -16.9362 -16.7272 -16.3540 -15.9685 -15.9210 -15.8548 -15.6099 -15.5532 -15.3587 -15.1136 -14.9493 -14.8766 -14.7926 -14.6837 -14.5343 -14.3965 -14.2098 -14.1652 -14.0105 -13.8608 -13.8010 -13.4124 -13.2418 -13.0947 -12.8373 -12.7116 -12.4031 -12.2085 -11.8373 -11.6589 -11.5059 -11.4351 -11.2912 -11.1345 -10.9197 -10.2941 -10.1055 -9.8738 -9.5491 -9.4901 -9.2893 -8.9393 -0.6006 0.9403 1.0096 1.4261 2.2509 2.4848 2.9612 3.6494 3.9636 4.1569 4.3719 4.5273 4.7104 4.8193 5.0228 5.1542 5.2112 5.4091 5.4370 5.4417 5.6902 5.8592 5.9680 6.1223 6.3842 6.4066 6.5843 6.6271 6.8647 7.0360 7.1002 7.3414 7.4696 7.5802 7.7174 7.8742 8.0082 8.0388 8.2870 8.4681 8.5302 8.6255 8.6385 8.7543 9.0034 9.0758 9.1543 9.1944 9.3601 9.3967 9.4687 9.7124 9.8052 9.9918 10.0361 10.2828 10.2850 10.4440 10.5611 10.6439 10.8252 11.0074 11.0285 11.1360 11.2160 11.3954 11.6535 11.7587 11.8148 11.9020 11.9383 12.0477 12.1281 12.2991 12.4588 12.5702 12.7388 12.8059 12.8294 12.9783 13.1121 13.1835 13.2227 13.4379 13.5879 13.6755 13.7540 13.8278 14.0264 14.1648 14.2200 14.3325 14.4014 14.6454 14.7830 14.8750 14.9050 15.1097 15.1338 15.2378 15.3819 15.4050 15.6271 15.7853 15.9097 15.9851 16.2550 16.3743 16.5269 16.5589 16.6730 16.7898 16.8562 17.0202 17.1887 17.3387 17.4966 17.5910 17.7428 17.8615 18.1092 18.1334 18.3303 18.4668 18.6564 18.9702 19.1857 19.2775 19.4176 19.5377 19.7785 19.8766 19.9448 20.1436 20.2619 20.5096 20.5647 20.6697 20.7810 20.9943 21.0292 21.1245 21.2122 21.3338 21.4519 21.5715 21.7293 21.9445 22.0564 22.1481 22.2115 22.5795 22.6680 22.6886 22.8546 22.9196 23.0732 23.1928 23.4105 23.6252 23.7269 23.7439 23.9725 23.9992 24.0948 24.1969 24.3443 24.5396 24.5914 24.7704 24.8668 25.1174 25.2344 25.4592 25.7024 25.7410 25.8782 26.0763 26.3203 26.5067 26.6225 26.7142 26.8336 27.0957 27.3743 27.4768 27.5449 27.6232 27.7700 28.0544 28.2806 28.5694 28.6655 28.8776 28.9864 29.0778 29.3080 29.5529 29.6335 29.7092 29.8729 30.1989 30.2644 30.5706 30.6232 30.8470 31.1016 31.2091 31.2413 31.6518 31.7629 32.0308 32.1962 32.5099 32.6436 32.8188 33.0252 33.2724 33.3185 33.6644 33.8539 34.1847 34.2465 34.3902 34.5817 34.6581 34.7582 34.8841 35.0426 35.2599 35.8546 36.0815 36.3294 36.4494 36.5713 36.8890 37.3071 37.3205 37.5698 37.7389 37.9280 38.1437 38.2183 38.4067 38.5938 38.8168 38.9512 39.0879 39.1966 39.2269 39.6051 39.8601 40.0224 40.0652 40.3261 40.5161 40.6327 40.7931 40.8113 41.0516 41.2549 41.4002 41.5549 41.7882 41.9559 42.1883 42.3723 42.6520 42.8177 42.9889 43.1188 43.3316 43.5658 43.8391 43.9205 44.0673 44.2084 44.4037 44.8478 45.0210 45.1598 45.4076 45.4896 45.5813 45.8655 46.0322 46.1475 46.4179 46.7665 46.9053 47.0360 47.1538 47.2984 47.3716 47.5812 47.7250 47.8413 47.8735 47.9977 48.3207 48.5705 48.8521 48.9152 49.3716 49.6653 49.8697 49.9460 50.1466 50.4196 50.5567 50.6414 51.0352 51.0771 51.3330 51.4978 51.7178 51.9712 52.0660 52.4568 52.6171 52.7096 53.0228 53.2087 53.4032 53.6366 53.8773 53.9939 54.1871 54.3997 54.7072 54.7521 54.8762 55.0954 55.2644 55.3898 55.6536 55.8442 56.0973 56.2713 56.3964 56.6286 56.8926 57.3991 57.6615 57.8635 58.0037 58.1301 58.2842 58.3746 58.5376 58.6734 58.7366 59.2752 59.5472 59.6675 59.7579 59.9883 60.2828 60.4087 60.5057 60.6473 60.7000 61.0711 61.2081 61.8674 62.0137 62.2988 62.3647 62.5115 62.7230 62.8266 62.9955 63.2165 63.2683 63.3300 63.8389 63.9162 64.0587 64.1514 64.3585 64.7320 64.9245 64.9878 65.2702 65.2912 65.4689 65.6603 65.9072 66.0120 66.5214 66.9120 67.0472 67.1196 67.1703 67.4678 67.5115 67.7944 68.1643 68.2221 68.2625 68.7373 68.8489 69.0180 69.1568 69.2315 69.9195 70.4068 70.5245 70.6877 70.8362 71.1039 71.9290 72.1658 72.3764 72.5333 72.7178 73.0140 73.2034 73.5014 73.7576 74.0201 74.3370 74.4760 74.7078 75.0311 75.3818 75.7700 75.9783 76.6138 76.7473 77.0647 77.2362 77.3427 77.5549 77.6773 77.9566 78.2743 78.3288 78.4171 78.5922 78.7782 79.1065 79.5516 79.7014 79.9502 80.0104 80.1307 80.3999 80.5983 80.6844 80.8347 81.1582 81.2118 81.4757 81.7028 81.7502 81.7971 82.0272 82.0531 82.1471 82.4834 82.5910 82.7387 82.8089 83.0300 83.1236 83.3011 83.4467 83.5926 83.7137 83.9168 84.0033 84.3558 84.4271 84.4807 84.5332 85.0491 85.1515 85.3656 85.5094 85.7214 85.7781 85.9692 86.0378 86.2757 86.5613 86.7458 86.8717 86.9886 87.1620 87.3609 87.3927 87.6337 87.7337 87.8701 88.1288 88.2802 88.3796 88.6840 88.8670 89.0497 89.3114 89.3377 89.4269 89.6482 89.7118 89.9371 90.2116 90.3030 90.3959 90.6379 90.8590 91.0805 91.1045 91.2557 91.5440 91.6388 91.8344 92.0366 92.1951 92.3679 92.6388 92.7663 92.9023 93.0290 93.1699 93.3200 93.5162 93.7138 93.9485 94.1059 94.2296 94.3187 94.4508 94.6457 94.9068 95.1061 95.1665 95.3014 95.6180 95.7065 95.9989 96.1678 96.4452 96.5018 96.6457 96.7515 96.8655 97.0055 97.3375 97.6478 97.8280 97.9967 98.0796 98.2420 98.3859 98.4388 98.6805 98.9657 99.2329 99.5501 99.6738 100.0850 100.4036 100.5526 100.8811 100.9498 101.1255 101.2402 101.5032 101.9221 102.1637 102.5531 102.6366 103.2887 103.5300 103.9239 104.1057 104.1860 104.3873 104.5525 104.7327 104.9790 105.0879 105.3722 105.6385 105.8490 106.1403 106.4992 106.7039 106.8317 107.0333 107.3669 107.5176 107.9333 108.0611 108.2091 108.4147 108.5533 108.8055 109.1635 109.3014 109.7359 109.8173 110.0898 110.1586 110.4349 110.7056 110.9162 111.1497 111.2113 111.6064 111.7143 111.8781 112.0180 112.0928 112.3385 112.6321 112.8566 113.0720 113.4160 113.7313 113.7938 113.9300 114.4322 114.6579 114.7379 115.1261 115.2891 115.8607 115.9454 116.0381 116.2401 116.3086 116.3823 116.6832 117.2306 117.4436 117.7226 117.8866 118.1906 118.2462 118.4269 118.5073 118.7167 118.7554 118.9332 119.0867 119.2680 119.6596 120.0449 120.1241 120.5175 120.7480 120.9611 121.0937 121.3979 121.6713 122.1263 122.7165 123.2390 123.3759 124.0716 124.8467 125.4387 125.5292 125.7866 126.3979 126.5036 126.5689 126.7446 126.7886 127.3435 127.7172 127.8267 128.2498 128.4586 128.9637 129.9266 130.3499 130.7202 130.8332 131.2715 131.6666 131.7757 132.1389 132.2887 132.4898 132.9336 133.7876 134.0624 134.2634 134.9260 135.0680 135.4629 135.7182 135.8298 136.1910 136.4473 136.9481 137.1802 137.4852 137.9535 138.5898 139.1990 139.8478 140.0751 140.2345 140.7469 140.8376 141.5319 141.5675 141.9213 142.2514 142.3433 142.4414 142.4597 142.7946 142.8685 142.9823 143.1559 143.1758 143.2970 143.4378 143.5113 143.6171 144.0284 144.2490 144.6236 144.7738 145.0495 145.4416 145.4873 145.8419 146.7159 146.9576 147.2531 147.3783 147.5314 147.5813 147.8798 148.0103 148.2893 148.3322 148.8242 148.8831 149.5034 149.8084 150.1515 150.6803 150.8975 151.4958 151.7705 151.9574 152.4213 152.5715 153.1462 153.5420 153.7740 154.0463 154.5794 154.7318 155.1106 155.4592 155.6856 155.9807 156.3208 156.5041 156.9059 157.4110 158.2157 158.7441 159.1429 160.0786 161.3600 162.7365 163.1977 164.0789 165.4172 167.5257 169.0219 169.8359 170.0322 172.1174 172.8464 173.7939 174.4045 174.4880 175.1936 176.1394 176.3635 177.4221 177.8383 178.0759 178.5150 178.7220 179.3186 179.8455 181.0303 181.8895 184.0835 184.9604 185.6444 185.9683 186.3244 186.8807 187.0406 187.4263 188.5210 188.6275 188.7682 188.8556 188.9893 189.0202 189.0804 189.1787 189.3187 189.5651 189.6649 189.7935 190.1150 190.2746 190.5919 192.2975 192.3289 192.4428 193.1904 193.7843 194.5364 194.6830 194.8883 194.9104 195.4425 195.9948 196.7546 197.4455 201.3026 201.5704 202.8612 203.0887 205.1375 205.2473 205.5728 206.4672 206.4978 207.3867 207.9896 209.3053 210.1808 214.1891 214.4590 221.7882 223.1771 223.7291 227.6283 227.7414 228.6648 228.8341 229.8482 232.7345 233.2534 235.6691 238.7302 240.8726 241.4735 244.4223 245.9358 247.0998 247.4918 250.0475 251.7104 261.4967 265.3147 272.0458 294.9490 297.8889 312.9491 613.1855 613.9081 621.3177 625.8932 627.3076 630.7019 632.1317 633.4743 634.6123 634.8683 635.9703 637.2617 642.4447 644.3363 653.3010 655.3760 715.4976 886.6475 891.1825 1191.0490 1196.4225 1199.2844 1203.3425 1206.1160 1214.4381 1556.8789 1559.5591 1562.6735 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S F F F O O 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 -0.063684 0.885135 -0.183160 -0.179793 -0.182282 -0.310432 -0.554391 -0.607347 -0.603879 -0.405623 -0.392261 -0.390761 0.573662 -0.023829 0.295878 -0.039502 -0.141905 0.261609 0.249998 -0.240535 -0.064760 -0.061132 -0.020667 -0.157179 -0.103159 -0.149525 -0.248555 0.560801 0.147601 0.155339 0.160865 0.166612 0.133530 0.154785 0.126426 0.126285 0.125835 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 S F F F O O 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 17.0637 15.1149 9.1832 9.1798 9.1823 8.3104 8.5544 8.6073 8.6039 8.4056 8.3923 7.3908 6.4263 6.0238 5.7041 6.0395 6.1419 5.7384 5.7500 6.2405 6.0648 6.0611 6.0207 6.1572 6.1032 6.1495 6.2486 5.4392 0.8524 0.8447 0.8391 0.8334 0.8665 0.8452 0.8736 0.8737 0.8742 17.0000 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0637 0.8851 -0.1832 -0.1798 -0.1823 -0.3104 -0.5544 -0.6073 -0.6039 -0.4056 -0.3923 -0.3908 0.5737 -0.0238 0.2959 -0.0395 -0.1419 0.2616 0.2500 -0.2405 -0.0648 -0.0611 -0.0207 -0.1572 -0.1032 -0.1495 -0.2486 0.5608 0.1476 0.1553 0.1609 0.1666 0.1335 0.1548 0.1264 0.1263 0.1258 1.2516 5.7150 1.1157 1.1245 1.1094 2.1205 1.9122 1.8239 1.8239 1.8505 1.8513 2.6990 4.0884 3.7633 3.7677 3.8716 3.9564 4.4912 3.8050 4.0759 4.0298 3.7054 3.9829 3.9450 4.0073 4.0216 3.8824 4.4160 1.0105 1.0040 1.0138 0.9908 1.0263 1.0057 1.0126 1.0133 1.0111 1.2516 5.7150 1.1157 1.1245 1.1094 2.1205 1.9122 1.8239 1.8239 1.8505 1.8513 2.6990 4.0884 3.7633 3.7677 3.8716 3.9564 4.4912 3.8050 4.0759 4.0298 3.7054 3.9829 3.9450 4.0073 4.0216 3.8824 4.4160 1.0105 1.0040 1.0138 0.9908 1.0263 1.0057 1.0126 1.0133 1.0111 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1007 1.7162 1.6935 1.1899 0.9334 1.1291 1.1329 1.1301 0.9850 0.9895 1.9017 0.1843 1.5391 1.5277 1.5359 0.9837 1.3682 1.4687 0.8219 1.3625 1.3788 1.3958 0.9588 1.3385 1.3635 1.5153 0.9843 0.9331 1.3890 1.3779 0.9943 1.4117 1.4728 0.9624 0.9577 0.9726 0.9617 0.9623 0.9600 0 22 1 7 1 8 1 11 1 26 2 27 3 27 4 27 5 14 5 18 6 17 9 10 9 12 10 12 11 17 12 15 13 15 13 16 13 17 14 16 14 19 15 20 16 28 18 22 18 23 19 20 19 29 20 30 21 24 21 25 21 27 22 24 23 25 23 31 24 32 25 33 26 34 26 35 26 36 -0.021211811 -2296.072944920047 26.69759 -32.35992 -5.66232 -2.01242 4.25688 2.24446 -0.17116 -1.79529 -1.96645 6.40050 16.26878