Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2952,1.1221,.31;.9222,1.7328,2.3666;-3.992,1.1859,-1.4683;3.1825,1.3831,-.5614;3.0439,-.0149,-.0663;2.5989,1.1547,.8227;2.3521,1.9028,-1.7097;4.5734,1.9757,-.5474;2.1016,-1.005,-.6404;1.2068,1.3696,1.2442;1.819,-2.1811,-.0723;-1.0934,1.2998,.6026;2.3578,-2.5971,1.2631;.9339,-3.1849,-.7434;-1.8233,1.8585,-.6096;-1.7581,-.0256,.8772;-2.8797,-.1724,.1532;-3.04,.977,-.7411;-1.1962,-.9692,1.8707;-3.8393,-1.31,.1583;-3.5274,-2.3717,-.8564;-2.4758,-2.4012,-1.666;3.9644,-.4532,.3086;3.2781,1.3741,1.6379;2.142,2.9659,-1.5809;2.919,1.794,-2.6364;1.4041,1.3924,-1.8523;5.1028,1.728,-1.4695;4.534,3.0638,-.4693;5.1673,1.6019,.2874;1.6609,-.7807,-1.6067;-1.2111,1.9557,1.4674;3.163,-3.328,1.1486;1.5819,-3.0855,1.8562;2.7459,-1.7638,1.847;.0393,-3.3797,-.145;1.4464,-4.1445,-.8523;.615,-2.8589,-1.7331;-1.2192,1.7549,-1.5149;-2.0943,2.9094,-.5121;-.2116,-1.32,1.5522;-1.0569,-.4789,2.8362;-1.8305,-1.8413,2.0139;-4.852,-.9391,-.0265;-3.8816,-1.7736,1.1476;-4.2489,-3.1815,-.901;-2.3331,-3.218,-2.3615;-1.7191,-1.6254,-1.6695; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1915.2260267810 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 1.702e-05 Time for diagonalization 0.281 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.285 sec Total time needed 0.574 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2952,1.1221,.31;.9222,1.7328,2.3666;-3.992,1.1859,-1.4683;3.1825,1.3831,-.5614;3.0439,-.0149,-.0663;2.5989,1.1547,.8227;2.3521,1.9028,-1.7097;4.5734,1.9757,-.5474;2.1016,-1.005,-.6404;1.2068,1.3696,1.2442;1.819,-2.1811,-.0723;-1.0934,1.2998,.6026;2.3578,-2.5971,1.2631;.9339,-3.1849,-.7434;-1.8233,1.8585,-.6096;-1.7581,-.0256,.8772;-2.8797,-.1724,.1532;-3.04,.977,-.7411;-1.1962,-.9692,1.8707;-3.8393,-1.31,.1583;-3.5274,-2.3717,-.8564;-2.4758,-2.4012,-1.666;3.9644,-.4532,.3086;3.2781,1.3741,1.6379;2.142,2.9659,-1.5809;2.919,1.794,-2.6364;1.4041,1.3924,-1.8523;5.1028,1.728,-1.4695;4.534,3.0638,-.4693;5.1673,1.6019,.2874;1.6609,-.7807,-1.6068;-1.2111,1.9557,1.4674;3.163,-3.328,1.1486;1.5819,-3.0855,1.8562;2.7459,-1.7638,1.847;.0393,-3.3797,-.145;1.4464,-4.1445,-.8523;.615,-2.8589,-1.7331;-1.2192,1.7549,-1.5149;-2.0943,2.9094,-.5121;-.2116,-1.32,1.5522;-1.0569,-.4789,2.8362;-1.8305,-1.8413,2.014;-4.852,-.9391,-.0265;-3.8816,-1.7736,1.1476;-4.249,-3.1815,-.901;-2.3331,-3.218,-2.3615;-1.7191,-1.6254,-1.6695; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.2952,1.1221,.31;.9222,1.7328,2.3666;-3.992,1.1859,-1.4683;3.1825,1.3831,-.5614;3.0439,-.0149,-.0663;2.5989,1.1547,.8227;2.3521,1.9028,-1.7097;4.5734,1.9757,-.5474;2.1016,-1.005,-.6404;1.2068,1.3696,1.2442;1.819,-2.1811,-.0723;-1.0934,1.2998,.6026;2.3578,-2.5971,1.2631;.9339,-3.1849,-.7434;-1.8233,1.8585,-.6096;-1.7581,-.0256,.8772;-2.8797,-.1724,.1532;-3.04,.977,-.7411;-1.1962,-.9692,1.8707;-3.8393,-1.31,.1583;-3.5274,-2.3717,-.8564;-2.4758,-2.4012,-1.666;3.9644,-.4532,.3086;3.2781,1.3741,1.6379;2.142,2.9659,-1.5809;2.919,1.794,-2.6364;1.4041,1.3924,-1.8523;5.1028,1.728,-1.4695;4.534,3.0638,-.4693;5.1673,1.6019,.2874;1.6609,-.7807,-1.6067;-1.2111,1.9557,1.4674;3.163,-3.328,1.1486;1.5819,-3.0855,1.8562;2.7459,-1.7638,1.847;.0393,-3.3797,-.145;1.4464,-4.1445,-.8523;.615,-2.8589,-1.7331;-1.2192,1.7549,-1.5149;-2.0943,2.9094,-.5121;-.2116,-1.32,1.5522;-1.0569,-.4789,2.8362;-1.8305,-1.8413,2.0139;-4.852,-.9391,-.0265;-3.8816,-1.7736,1.1476;-4.2489,-3.1815,-.901;-2.3331,-3.218,-2.3615;-1.7191,-1.6254,-1.6695; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2876 GEPOL Volume 2198.9421 GEPOL Surface-area 1303.4491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -965.41295208 1915.22602678 -2880.63897886 -5116.31806788 2235.67908901 -0.03749210 -1926.42156843 961.00861635 2.00458303 82.000058598926 82.000058598926 164.000117197852 -95.148466832068 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 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7859 -523.1572 -523.0550 -283.4556 -282.2120 -281.5889 -280.5812 -280.2823 -279.9811 -279.9748 -279.8882 -279.7742 -279.7603 -279.7397 -279.7310 -279.4752 -279.2632 -279.2592 -279.1525 -279.1449 -279.1404 -279.1313 -33.7206 -31.7506 -31.1297 -27.3757 -26.9545 -25.1664 -25.0547 -23.8773 -23.3731 -22.9783 -22.2947 -21.9586 -21.7723 -21.4913 -21.2846 -20.2455 -18.9763 -18.3211 -18.1433 -18.0440 -17.0961 -16.9130 -16.3129 -16.1756 -15.8868 -15.7301 -15.5104 -15.4351 -15.2072 -15.0109 -14.6049 -14.5618 -14.4749 -14.1682 -14.0756 -13.8469 -13.7049 -13.5149 -13.3558 -13.2045 -13.0150 -13.0128 -12.8970 -12.8009 -12.7364 -12.5970 -12.4170 -12.3286 -12.2385 -11.9006 -11.8410 -11.3631 -11.1026 -10.8986 -10.6251 -9.8686 -9.7266 -9.5554 -9.5067 -8.5454 0.6365 1.8651 2.4558 2.8314 3.0689 3.2734 3.5272 3.5858 3.8991 4.2195 4.2396 4.5999 4.6629 4.7437 4.8597 5.0486 5.1060 5.1903 5.2640 5.3224 5.3980 5.4761 5.5948 5.8102 5.9260 6.0227 6.0908 6.1217 6.3272 6.4552 6.4864 6.7100 6.8350 6.9150 6.9341 6.9975 7.1338 7.2788 7.3362 7.4771 7.6183 7.7274 7.8528 7.9409 8.0898 8.1919 8.3546 8.4589 8.6780 8.8032 9.0123 9.2313 9.4260 9.4435 9.4685 9.6771 9.8252 9.8984 9.9777 10.1815 10.3853 10.4885 10.6634 10.8503 10.9462 11.0708 11.1380 11.3262 11.4147 11.4947 11.6973 11.8084 11.9061 12.0920 12.1254 12.2951 12.4292 12.4838 12.5746 12.7297 12.7486 12.8705 13.0949 13.1403 13.2156 13.2770 13.3913 13.4660 13.5607 13.6542 13.7248 13.8895 13.9795 14.0471 14.0680 14.2137 14.3225 14.3957 14.4777 14.6184 14.6869 14.8573 14.9373 15.0312 15.1127 15.2519 15.2705 15.3374 15.3658 15.4594 15.5974 15.6497 15.7529 15.8260 15.9026 15.9297 16.0766 16.1963 16.2629 16.3864 16.5878 16.7566 16.9412 17.0564 17.0942 17.1660 17.3603 17.4518 17.5786 17.6721 17.7200 17.8416 17.8983 18.1639 18.2251 18.4374 18.4957 18.7654 18.9599 19.0827 19.2781 19.4001 19.6614 19.7988 19.9273 19.9950 20.0183 20.2821 20.4275 20.6325 20.7121 20.8325 21.0172 21.1046 21.1874 21.3727 21.8722 22.1074 22.2784 22.3532 22.5061 22.5655 22.8679 23.2230 23.4086 23.6126 23.7889 24.0286 24.1541 24.2463 24.4645 24.5375 24.8861 24.9854 25.0121 25.5253 25.5911 25.7108 26.0550 26.1999 26.3626 26.5120 26.6605 26.9212 27.0492 27.1613 27.3048 27.3686 27.4885 27.6362 27.8468 27.9921 28.1807 28.1956 28.2756 28.4625 28.6047 28.7204 28.9325 28.9756 29.0858 29.3554 29.4416 29.5407 29.6360 29.8536 29.8817 30.0708 30.1338 30.2888 30.5644 30.6394 30.7401 30.9862 31.0511 31.1258 31.2960 31.5188 31.5478 31.5893 31.8481 32.0287 32.0546 32.1278 32.1911 32.6918 32.7414 32.8344 33.0036 33.0748 33.3534 33.3723 33.5145 33.6241 33.7583 33.8822 34.0477 34.2251 34.2895 34.3396 34.6640 34.9887 35.1166 35.1330 35.2672 35.2976 35.4954 35.6495 35.9131 35.9528 36.1399 36.2767 36.3345 36.4343 36.5868 36.8771 37.0010 37.0653 37.1546 37.2821 37.4409 37.4860 37.8451 37.8764 38.0499 38.2587 38.3469 38.7187 38.7815 38.9314 39.1194 39.1885 39.2980 39.5626 39.6309 39.9480 40.1512 40.2134 40.5005 40.5205 40.6026 40.7653 40.9795 41.2391 41.3532 41.3844 41.4444 41.5690 41.7837 41.9514 41.9786 42.1017 42.2054 42.3385 42.4300 42.6821 42.7685 42.8695 42.9860 43.1334 43.3656 43.4377 43.5421 43.6790 43.7464 43.8467 43.9529 44.0065 44.1237 44.3878 44.4043 44.5660 44.7058 44.8072 44.9244 45.0031 45.0740 45.2722 45.3722 45.5535 45.7678 45.9343 46.0071 46.1878 46.4237 46.5670 46.7620 46.9563 47.2184 47.2450 47.5755 47.6221 47.8104 47.9143 48.2186 48.4285 48.5131 48.6717 48.9197 49.3712 49.4659 49.8278 49.8957 50.1134 50.1932 50.3475 50.4173 50.7320 50.9010 51.3164 51.5206 51.7129 52.1186 52.1930 52.4249 52.6350 53.1135 53.2131 53.6303 53.7393 54.0839 54.1166 54.6630 54.8437 55.3726 55.6766 55.7994 56.0602 56.4769 56.6488 56.8653 57.4306 57.6626 57.8807 58.0069 58.2462 58.6349 58.7719 59.0041 59.1632 59.5288 59.8463 60.0341 60.3290 60.5128 60.6108 60.8033 61.2196 61.5278 61.7733 61.9550 62.2091 62.5681 62.6560 62.8550 63.4132 63.6105 63.9614 64.2579 64.4895 64.5990 65.0207 65.1299 65.3025 65.7775 65.9552 66.5250 66.5975 66.9265 67.2517 67.8545 68.1251 68.2245 69.0934 69.2368 69.7024 69.8406 70.3333 70.5078 70.6309 71.1125 71.2167 71.3016 71.6321 71.7729 71.9372 72.2202 72.3282 72.5745 72.9880 73.0643 73.3142 73.4594 73.6730 73.8085 73.9044 74.2622 74.3043 74.4799 74.5827 74.9875 75.1056 75.3562 75.6435 75.8867 75.9265 76.0990 76.2736 76.6156 76.6393 76.8138 77.1161 77.3229 77.5793 77.6216 77.8653 78.0282 78.1631 78.3468 78.3593 78.5634 78.6993 78.9381 79.0161 79.1573 79.2622 79.5369 79.5850 79.7123 79.8131 79.8477 79.9455 80.2270 80.3138 80.6401 80.7403 80.9864 81.0547 81.1381 81.3104 81.4108 81.7276 81.7557 82.0078 82.1087 82.2940 82.4335 82.4822 82.5982 82.7026 83.0288 83.1274 83.2699 83.4173 83.6490 83.7254 83.8571 83.9275 84.1456 84.3253 84.3513 84.4440 84.6453 84.7684 84.8149 84.8783 85.0885 85.3574 85.5410 85.5786 85.8335 86.0181 86.1236 86.2212 86.5398 86.6161 86.8058 86.8625 86.9892 87.2637 87.3062 87.4814 87.4936 87.6710 87.8259 88.1219 88.1796 88.3707 88.5261 88.5669 88.6644 88.8071 88.8355 89.1427 89.2501 89.3648 89.4603 89.6024 89.7398 90.0134 90.2193 90.2896 90.4698 90.7164 90.7882 91.0678 91.2261 91.2487 91.4880 91.5788 91.8408 92.0080 92.0956 92.1852 92.3643 92.5631 92.6416 92.6708 92.9090 93.1731 93.2164 93.4855 93.5677 93.6221 93.8636 94.0461 94.2010 94.3388 94.4223 94.4621 94.7280 94.9075 95.0828 95.1366 95.3353 95.4727 95.6405 95.9383 96.0123 96.0771 96.1694 96.2913 96.3841 96.5473 96.7138 96.7947 96.9257 97.1142 97.3202 97.4434 97.5327 97.7281 97.8399 97.9953 98.2208 98.4138 98.4583 98.6303 98.7690 98.9511 99.0631 99.1572 99.2808 99.4905 99.7736 99.9013 99.9146 100.1563 100.1811 100.2933 100.4407 100.5979 100.7174 101.0005 101.1906 101.2668 101.3889 101.7330 101.8142 102.1023 102.1542 102.3391 102.4987 102.6578 102.9843 103.0503 103.1921 103.2593 103.3149 103.4713 103.8676 103.9858 104.0831 104.3860 104.6099 104.7800 104.9593 105.1159 105.1837 105.2977 105.4697 105.8465 105.9127 106.0078 106.4201 106.4983 106.5328 106.7889 106.9193 107.2907 107.3471 107.4506 107.6963 107.7426 108.2839 108.3138 108.5050 108.6227 108.9876 109.0764 109.2103 109.3672 109.4625 109.6870 109.7796 109.9657 110.1481 110.3261 110.4832 110.5592 110.7903 110.9052 110.9995 111.1209 111.2681 111.4372 111.5648 111.6660 111.7393 112.1720 112.2212 112.2650 112.4866 112.7330 112.8615 113.0411 113.0675 113.2745 113.3795 113.5289 113.7049 113.8056 113.9820 114.1174 114.2261 114.3616 114.4227 114.5558 114.6619 114.9256 115.0892 115.3788 115.4776 115.5577 115.8262 115.9168 115.9877 116.2246 116.4105 116.5285 116.5715 116.7558 116.8414 117.1020 117.1984 117.3311 117.4201 117.4503 117.6233 117.9767 118.0502 118.1149 118.4283 118.5143 118.6883 118.8596 118.9260 119.0120 119.2277 119.5072 119.5600 119.7161 119.9959 120.1892 120.4241 120.4905 120.5304 120.7770 120.9937 121.0851 121.3347 121.5086 121.5650 121.7962 122.0028 122.2268 122.5465 122.7302 123.1911 123.3059 123.4157 123.9074 124.0739 124.1144 124.3211 124.4363 124.7213 124.8256 124.9420 125.3598 125.5439 125.8761 126.1339 126.3000 126.5454 126.9010 126.9660 127.5089 127.5746 127.9217 128.3746 128.4862 128.7088 128.8667 129.0018 129.3374 129.5628 129.8314 129.9312 130.2437 130.3999 130.4639 130.7066 131.0946 131.2046 131.3317 131.6200 131.8048 131.8146 131.9821 132.1435 132.5044 132.5421 132.9815 133.3851 133.6261 133.7283 134.2759 134.4481 134.5333 134.7079 134.8166 135.0735 135.2984 135.3220 135.7871 136.2425 136.5478 136.6635 137.3160 137.4335 137.6927 137.9183 138.1872 138.4640 138.8039 138.9821 139.3048 139.8134 140.1221 140.6929 140.9208 140.9405 141.1471 141.5174 141.6348 141.8197 141.9177 142.2180 142.3080 142.4430 142.6257 143.0010 143.2322 143.4885 143.7444 143.8264 144.0798 144.1439 144.4945 144.8811 145.2060 145.4221 145.6455 145.6920 145.7957 146.1335 146.2120 146.3207 146.4580 146.5914 146.7553 147.2911 147.3302 147.6260 148.0332 148.1234 148.3315 148.7273 148.9777 149.1272 149.3274 149.4669 149.6033 149.8489 149.8968 150.1504 150.2270 150.4256 150.5970 150.8405 151.0140 151.0981 151.3553 151.4787 151.6868 151.8231 151.8695 152.1815 152.3903 152.6407 153.0265 153.3829 153.5494 153.7313 154.0880 154.3321 154.7430 155.0627 155.5838 155.8349 156.1428 156.6639 157.0560 157.4938 157.5530 157.8767 158.0002 158.2577 158.4524 158.6894 158.8267 159.0497 159.2049 159.4547 159.9491 160.1952 160.3533 160.7034 160.8297 161.4911 161.6470 161.9475 162.1285 162.6661 166.2683 167.2713 168.6240 171.5515 172.4555 172.9143 175.0345 175.9195 176.6964 177.0848 177.8230 179.7678 182.1588 182.1872 185.2701 186.6041 188.0845 188.2706 188.7474 194.3240 194.7850 195.2777 195.9036 196.6734 198.9844 206.0405 209.0799 615.5100 623.4348 626.2518 627.1767 633.5270 633.8353 638.7049 639.3094 640.4366 641.2203 642.9360 643.6999 644.9670 646.2904 646.4843 647.9540 650.2263 650.8644 651.6456 1199.1325 1199.5509 1214.4723 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270530 -0.504197 -0.483097 0.146993 -0.036344 -0.139529 -0.283329 -0.268638 -0.258689 0.432401 -0.023655 0.211286 -0.280591 -0.247526 -0.131474 -0.009550 -0.101848 0.318975 -0.239476 -0.079013 -0.177669 -0.292478 0.114386 0.093450 0.106551 0.099114 0.077876 0.094716 0.096719 0.088944 0.130240 0.112876 0.116994 0.095485 0.097843 0.086555 0.111127 0.092980 0.105866 0.101497 0.084667 0.125688 0.110244 0.092451 0.102885 0.133040 0.138649 0.107135 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.2705 8.5042 8.4831 5.8530 6.0363 6.1395 6.2833 6.2686 6.2587 5.5676 6.0237 5.7887 6.2806 6.2475 6.1315 6.0095 6.1018 5.6810 6.2395 6.0790 6.1777 6.2925 0.8856 0.9065 0.8934 0.9009 0.9221 0.9053 0.9033 0.9111 0.8698 0.8871 0.8830 0.9045 0.9022 0.9134 0.8889 0.9070 0.8941 0.8985 0.9153 0.8743 0.8898 0.9075 0.8971 0.8670 0.8614 0.8929 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2705 -0.5042 -0.4831 0.1470 -0.0363 -0.1395 -0.2833 -0.2686 -0.2587 0.4324 -0.0237 0.2113 -0.2806 -0.2475 -0.1315 -0.0095 -0.1018 0.3190 -0.2395 -0.0790 -0.1777 -0.2925 0.1144 0.0935 0.1066 0.0991 0.0779 0.0947 0.0967 0.0889 0.1302 0.1129 0.1170 0.0955 0.0978 0.0866 0.1111 0.0930 0.1059 0.1015 0.0847 0.1257 0.1102 0.0925 0.1029 0.1330 0.1386 0.1071 2.1122 1.9904 2.0137 3.7448 3.7909 3.8832 3.8995 3.8991 3.8180 4.1012 3.6819 3.7536 3.9303 3.9279 3.9082 3.6920 3.4265 4.0329 3.9299 3.8471 3.8279 3.9031 1.0014 1.0281 0.9989 1.0010 1.0127 1.0020 1.0015 1.0052 0.9989 1.0331 0.9960 0.9975 1.0023 0.9951 0.9984 1.0024 1.0219 1.0246 1.0027 1.0088 1.0052 1.0168 1.0021 1.0026 1.0015 1.0122 2.1122 1.9904 2.0137 3.7448 3.7909 3.8832 3.8995 3.8991 3.8180 4.1012 3.6819 3.7536 3.9303 3.9279 3.9082 3.6920 3.4265 4.0329 3.9299 3.8471 3.8279 3.9031 1.0014 1.0281 0.9989 1.0010 1.0127 1.0020 1.0015 1.0052 0.9989 1.0331 0.9960 0.9975 1.0023 0.9951 0.9984 1.0024 1.0219 1.0246 1.0027 1.0088 1.0052 1.0168 1.0021 1.0026 1.0015 1.0122 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1757 0.8177 1.8210 1.9786 0.9493 0.9202 0.9176 0.9293 0.8746 0.9474 1.0060 1.0344 1.0150 0.9918 0.9925 1.0000 0.9952 0.9921 0.9854 1.8355 0.9953 0.9520 0.9549 0.9275 0.9670 0.9694 0.9821 0.9859 1.0022 0.9818 0.9795 1.0084 1.0126 0.9725 0.9794 1.6346 0.9441 1.0110 0.8931 0.9613 0.9882 1.0071 0.9615 0.9935 0.9960 1.8758 0.9897 0.9939 1.0001 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.028103040 -965.441055120129 14.02493 -12.27406 1.75087 -12.65829 11.45376 -1.20452 -3.12400 3.47134 0.34735 2.15338 5.47346