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:-.5465,.023,.3068;.6053,1.8833,.7473;-4.7086,1.6579,-.8376;2.68,.6163,-1.2306;3.12,.3331,.1719;1.7041,-.0044,-.2414;3.1511,-.2973,-2.3352;2.5256,2.0518,-1.6685;4.0499,-.7744,.5033;.5737,.7519,.3189;5.3483,-.6306,.7832;-1.7294,.6216,.8455;6.0623,.6859,.7774;6.2041,-1.8144,1.1162;-2.3978,1.617,-.0956;-2.7348,-.4818,1.0287;-3.907,-.1942,.4427;-3.8073,1.0955,-.2461;-2.3844,-1.7021,1.7931;-5.1369,-1.0312,.4027;-5.1326,-2.0663,-.6864;-4.1289,-2.3392,-1.5111;3.2043,1.2189,.7951;1.4963,-1.0555,-.4096;2.4898,-.2281,-3.2006;4.1533,-.0112,-2.6615;3.1885,-1.3422,-2.029;1.6965,2.166,-2.3694;2.3658,2.7375,-.8397;3.434,2.3717,-2.1823;3.6306,-1.7765,.5105;-1.4977,1.0722,1.8147;6.8495,.6854,.0188;6.5589,.8638,1.7342;5.4104,1.5334,.5737;6.657,-1.7046,2.1049;7.0313,-1.9106,.4081;5.6396,-2.7465,1.105;-1.9155,1.6324,-1.0761;-2.3986,2.6386,.2844;-3.2651,-2.2831,2.0615;-1.7295,-2.3479,1.2034;-1.8409,-1.45,2.7054;-6.0169,-.394,.2771;-5.2845,-1.5388,1.3609;-6.0539,-2.6335,-.7733;-4.2226,-3.1143,-2.2606;-3.1831,-1.8117,-1.4772; 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 1784.1410312480 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 1.622e-05 Time for diagonalization 0.323 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.269 sec Total time needed 0.605 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:-.5465,.023,.3068;.6053,1.8833,.7473;-4.7086,1.6579,-.8376;2.68,.6163,-1.2306;3.12,.3331,.1719;1.7041,-.0044,-.2414;3.1511,-.2973,-2.3352;2.5256,2.0518,-1.6685;4.0499,-.7744,.5033;.5737,.7519,.3189;5.3483,-.6306,.7832;-1.7294,.6216,.8455;6.0623,.6859,.7774;6.2041,-1.8144,1.1162;-2.3978,1.617,-.0956;-2.7348,-.4818,1.0287;-3.907,-.1942,.4427;-3.8073,1.0955,-.2461;-2.3844,-1.7021,1.7931;-5.1369,-1.0312,.4027;-5.1326,-2.0663,-.6864;-4.1289,-2.3392,-1.5111;3.2043,1.2189,.7951;1.4963,-1.0555,-.4096;2.4898,-.2281,-3.2006;4.1533,-.0112,-2.6615;3.1885,-1.3422,-2.029;1.6965,2.166,-2.3694;2.3658,2.7375,-.8397;3.434,2.3717,-2.1823;3.6306,-1.7765,.5106;-1.4977,1.0722,1.8147;6.8495,.6854,.0188;6.5589,.8638,1.7342;5.4104,1.5334,.5737;6.657,-1.7046,2.1049;7.0313,-1.9106,.4081;5.6396,-2.7465,1.105;-1.9155,1.6324,-1.0761;-2.3986,2.6386,.2844;-3.2651,-2.2831,2.0615;-1.7295,-2.3479,1.2034;-1.8409,-1.45,2.7054;-6.0169,-.394,.2771;-5.2845,-1.5388,1.3609;-6.0539,-2.6335,-.7733;-4.2226,-3.1143,-2.2606;-3.1831,-1.8117,-1.4772; 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:-.5465,.023,.3068;.6053,1.8833,.7473;-4.7086,1.6579,-.8376;2.68,.6163,-1.2306;3.12,.3331,.1719;1.7041,-.0044,-.2414;3.1511,-.2973,-2.3352;2.5256,2.0518,-1.6685;4.0499,-.7744,.5033;.5737,.7519,.3189;5.3483,-.6306,.7832;-1.7294,.6216,.8455;6.0623,.6859,.7774;6.2041,-1.8144,1.1162;-2.3978,1.617,-.0956;-2.7348,-.4818,1.0287;-3.907,-.1942,.4427;-3.8073,1.0955,-.2461;-2.3844,-1.7021,1.7931;-5.1369,-1.0312,.4027;-5.1326,-2.0663,-.6864;-4.1289,-2.3392,-1.5111;3.2043,1.2189,.7951;1.4963,-1.0555,-.4096;2.4898,-.2281,-3.2006;4.1533,-.0112,-2.6615;3.1885,-1.3422,-2.029;1.6965,2.166,-2.3694;2.3658,2.7375,-.8397;3.434,2.3717,-2.1823;3.6306,-1.7765,.5105;-1.4977,1.0722,1.8147;6.8495,.6854,.0188;6.5589,.8638,1.7342;5.4104,1.5334,.5737;6.657,-1.7046,2.1049;7.0313,-1.9106,.4081;5.6396,-2.7465,1.105;-1.9155,1.6324,-1.0761;-2.3986,2.6386,.2844;-3.2651,-2.2831,2.0615;-1.7295,-2.3479,1.2034;-1.8409,-1.45,2.7054;-6.0169,-.394,.2771;-5.2845,-1.5388,1.3609;-6.0539,-2.6335,-.7733;-4.2226,-3.1143,-2.2606;-3.1831,-1.8117,-1.4772; 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 2869 GEPOL Volume 2210.7436 GEPOL Surface-area 1329.3057 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.41883977 1784.14103125 -2749.55987102 -4854.53220711 2104.97233609 -0.03689576 -1926.42096172 961.00212195 2.00459595 82.000020618806 82.000020618806 164.000041237612 -95.141761977895 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 -524.7995 -523.1631 -523.1425 -283.4363 -282.2162 -281.5749 -280.5679 -280.2923 -279.9725 -279.9055 -279.8875 -279.7883 -279.7509 -279.7468 -279.7323 -279.4841 -279.2657 -279.2597 -279.1578 -279.1487 -279.1311 -279.1273 -33.7243 -31.7566 -31.1746 -27.3835 -26.9789 -25.1538 -25.0386 -23.8115 -23.4467 -23.0402 -22.3628 -21.8409 -21.7637 -21.5439 -21.3374 -20.0870 -18.6398 -18.2911 -18.1657 -17.9536 -17.4301 -16.8100 -16.4101 -16.2848 -15.8580 -15.7079 -15.4666 -15.3566 -15.2630 -14.8809 -14.7492 -14.6366 -14.2952 -14.2320 -14.0122 -13.8456 -13.7395 -13.4701 -13.3866 -13.2802 -13.1869 -13.0361 -12.9133 -12.8591 -12.7475 -12.5043 -12.4045 -12.3392 -12.1645 -12.0263 -11.6855 -11.4417 -11.2405 -10.6823 -10.5789 -10.1463 -9.7139 -9.5819 -9.5321 -8.5406 0.6405 2.0878 2.4424 2.5845 3.1229 3.3168 3.4179 3.7076 3.9111 4.1449 4.2898 4.4755 4.5647 4.7224 4.7781 4.9275 5.0618 5.1277 5.3128 5.3544 5.5138 5.5895 5.6390 5.8241 5.8920 5.9805 6.0833 6.2506 6.3022 6.4427 6.4636 6.5094 6.5440 6.5944 6.7618 6.8022 7.0534 7.1465 7.2114 7.2937 7.4730 7.4980 7.6194 7.8373 7.8999 7.9695 8.0759 8.2302 8.3496 8.5093 8.5964 8.7646 8.8054 9.0423 9.1593 9.2977 9.5039 9.5678 9.6989 9.7659 10.0388 10.2721 10.4354 10.5270 10.7311 10.7674 10.8574 10.9930 11.0416 11.1120 11.3093 11.5282 11.5842 11.6848 11.8406 12.0005 12.1285 12.2679 12.3630 12.4253 12.5685 12.5914 12.7390 12.8822 12.9119 13.0207 13.1619 13.1798 13.3554 13.4388 13.5192 13.5416 13.5847 13.7330 13.8450 13.9260 14.0474 14.1516 14.1922 14.3753 14.3903 14.4626 14.6130 14.7264 14.7892 14.9654 14.9838 15.0023 15.0639 15.1952 15.2846 15.3258 15.4807 15.5468 15.6172 15.6213 15.7907 15.9345 15.9801 16.0657 16.1622 16.3217 16.3905 16.4826 16.5632 16.5902 16.7857 16.8173 16.9368 17.0939 17.2019 17.3556 17.5012 17.5330 17.6099 17.7256 17.7634 18.1458 18.4254 18.4819 18.6964 18.7900 19.0600 19.1165 19.1935 19.5655 19.7548 19.9658 20.0349 20.1034 20.2369 20.4824 20.6766 20.8595 20.9969 21.0617 21.2986 21.3800 21.6408 21.9617 22.0863 22.1179 22.4883 22.7373 22.9545 23.2580 23.3941 23.5539 23.6222 23.8330 23.9777 24.2540 24.3855 24.4895 24.6894 24.8238 24.9527 25.1969 25.4456 25.6634 25.8797 26.1385 26.2882 26.5251 26.6155 26.7608 26.8919 26.9326 27.1451 27.3546 27.5066 27.5503 27.7865 28.0048 28.1279 28.1572 28.4012 28.5718 28.5925 28.7218 28.8051 28.8274 28.8818 28.9607 29.0138 29.2438 29.3605 29.6334 29.7275 29.8713 29.9576 30.1676 30.1788 30.2954 30.3119 30.6293 30.7012 30.8229 31.0288 31.2019 31.2906 31.3341 31.6774 31.6928 31.7600 32.0517 32.0984 32.2804 32.3121 32.4054 32.5574 32.6956 32.8298 33.0031 33.1548 33.3160 33.4569 33.6721 33.8383 34.0393 34.1462 34.3287 34.4271 34.5665 34.6513 35.0282 35.1150 35.3023 35.4951 35.7536 35.8818 36.0489 36.1735 36.2452 36.3489 36.6402 36.7740 36.8265 36.8682 36.8830 37.1691 37.2259 37.3593 37.4376 37.7506 37.8978 38.0908 38.3816 38.5596 38.5964 38.7546 38.7844 39.0655 39.2471 39.3201 39.4191 39.6068 39.6600 39.8981 40.0067 40.1487 40.4493 40.5337 40.7235 40.9374 41.0489 41.1118 41.2130 41.3490 41.5558 41.7323 41.8354 41.9133 42.0659 42.1621 42.3576 42.4555 42.5513 42.6612 42.7640 42.8283 42.8549 42.9586 43.1764 43.2144 43.4077 43.4928 43.5607 43.6239 43.8103 43.9993 44.1296 44.1661 44.3271 44.4257 44.6764 44.7824 44.9237 45.0241 45.1065 45.2763 45.4123 45.5315 45.5993 45.7366 45.9266 46.1521 46.2572 46.5152 46.5647 46.7623 46.8181 47.0131 47.1580 47.4727 47.5083 47.6550 48.0069 48.2113 48.6475 48.8826 49.0627 49.2071 49.3370 49.5084 49.5656 49.8173 50.0472 50.1927 50.5445 50.6311 50.9465 51.1859 51.7243 51.9821 52.3295 52.4025 52.7084 52.7527 53.3432 53.5695 53.7207 53.8602 54.0626 54.7138 55.0848 55.2711 55.9599 56.0188 56.2705 56.5564 56.9766 57.2500 57.3443 57.6307 57.9863 58.2409 58.3325 58.6156 58.6708 59.3846 59.5673 59.7080 59.9836 60.2453 60.5775 60.6131 60.7664 60.9461 61.3124 61.3651 61.8747 62.0295 62.2075 62.6084 62.8409 63.0648 63.2014 63.3361 64.0281 64.3887 64.5772 64.8343 65.0704 65.1088 65.8361 66.2434 66.2908 67.0236 67.2451 67.6717 67.8262 68.0971 68.7925 68.8998 69.3311 69.8564 69.9163 70.4337 70.5235 70.6051 70.8229 70.8832 71.2609 71.4152 71.6291 71.8919 71.9712 72.1569 72.5351 72.9006 73.0593 73.1384 73.3012 73.4337 73.5904 73.9143 73.9939 74.0242 74.2485 74.4140 74.8854 75.0117 75.4044 75.4224 75.5504 75.7841 75.8861 76.2102 76.2930 76.6916 76.7967 77.0142 77.3994 77.5877 77.5911 77.7498 77.8865 77.9897 78.1897 78.3269 78.3969 78.5770 78.6592 78.7734 78.8979 79.1002 79.2685 79.4060 79.4864 79.7234 79.8638 79.9602 80.0271 80.1619 80.5956 80.7211 80.7622 80.7780 80.8261 81.0910 81.3260 81.5215 81.6414 81.7101 81.9194 82.0084 82.0905 82.2178 82.4048 82.6438 82.7338 82.9204 83.0561 83.1095 83.3354 83.4908 83.5821 83.8302 83.9127 84.0247 84.0912 84.3268 84.4594 84.5357 84.7003 84.8221 84.9405 85.1613 85.2480 85.3362 85.5456 85.7080 85.7907 85.8854 85.8936 86.0855 86.2077 86.5072 86.5504 86.7594 86.7745 87.1465 87.2757 87.3180 87.5598 87.6882 87.8481 87.9876 88.1423 88.3785 88.4372 88.6061 88.8134 88.9079 89.2131 89.3791 89.5980 89.7113 89.7555 89.9526 90.0407 90.2834 90.4168 90.5063 90.7028 90.7599 90.8816 91.1343 91.2111 91.3299 91.5743 91.8354 91.9039 92.0149 92.2128 92.2732 92.4616 92.7060 92.8110 93.0560 93.2221 93.2909 93.3932 93.6352 93.6974 93.8627 93.9279 93.9828 94.3630 94.4789 94.5411 94.8173 94.9226 94.9618 95.1161 95.1838 95.3362 95.4717 95.6225 95.6559 96.0407 96.0829 96.3914 96.4981 96.6517 96.8483 96.8827 96.9780 97.1792 97.3517 97.6536 97.6642 97.8857 98.0043 98.0663 98.2240 98.2432 98.6286 98.7131 98.9183 99.0024 99.1258 99.2111 99.3726 99.5414 99.5800 99.6786 99.8764 100.1352 100.3731 100.4132 100.4559 100.5937 100.7335 100.9608 101.1185 101.3261 101.4677 101.5722 101.7496 102.0207 102.1604 102.2529 102.5448 102.5942 102.7500 103.1539 103.2299 103.3808 103.5362 103.6228 103.9610 104.0415 104.1692 104.4381 104.5909 104.7606 104.9445 105.3098 105.3489 105.5536 105.7355 105.9268 106.0582 106.1553 106.4174 106.5305 106.6478 106.7733 106.9273 107.0356 107.2332 107.5635 107.7711 108.0188 108.1307 108.3314 108.6591 108.9038 108.9978 109.1129 109.3068 109.3758 109.4822 109.5181 109.5971 109.8916 110.0815 110.1535 110.3319 110.5217 110.6218 110.8030 110.9011 111.0281 111.1336 111.2118 111.5161 111.6064 111.8060 112.0392 112.0445 112.3386 112.5326 112.5567 112.7792 112.9169 113.0830 113.1886 113.4514 113.5442 113.5830 113.7034 113.8479 113.9912 114.1425 114.3219 114.4595 114.7101 114.7327 114.8551 115.0579 115.2530 115.2844 115.4423 115.6187 115.7906 115.9708 116.1308 116.3007 116.4096 116.4992 116.5466 116.6449 116.8300 116.9115 117.0109 117.2148 117.3083 117.4533 117.5389 117.8365 117.8723 118.0287 118.3742 118.4478 118.6415 118.9191 118.9982 119.1289 119.2734 119.3479 119.6222 119.8314 119.9803 120.2196 120.2776 120.5163 120.9260 121.0848 121.2202 121.4461 121.5467 121.6981 121.9921 122.4362 122.6719 122.8340 123.0969 123.2506 123.3647 123.7084 123.8652 124.0943 124.3067 124.5532 124.7604 124.8677 125.1054 125.3265 125.3853 125.5943 125.8830 126.3816 126.4406 126.7419 127.1300 127.2923 127.8589 128.0294 128.1827 128.4616 128.8117 128.9930 129.0814 129.1968 129.4543 129.6311 129.8391 130.2243 130.2685 130.4692 130.5411 130.7626 131.2313 131.2570 131.3869 131.5646 131.8025 131.8813 131.9260 132.2264 132.3929 132.7688 132.9315 133.4619 133.8689 133.9015 134.2715 134.3091 134.3557 134.7277 135.0917 135.3278 135.7072 135.9507 136.1181 136.4765 136.9068 137.0666 137.5674 137.9619 138.3122 138.5390 138.9761 139.0873 139.3337 139.7440 140.0218 140.2288 140.4999 140.7906 140.9604 141.3005 141.5029 141.6830 141.8879 141.9942 142.2968 142.6777 142.8211 142.9116 143.2445 143.3929 143.5888 143.6616 143.7840 144.1842 144.4853 144.7248 144.8374 145.1989 145.4360 145.4591 145.6666 145.7319 145.8666 146.0044 146.2940 146.4841 146.5908 146.9985 147.0755 147.2667 147.5474 147.9543 148.1111 148.1622 148.5208 148.7217 148.8766 149.0599 149.2846 149.4263 149.6671 149.7457 150.0332 150.1205 150.1716 150.5157 150.6337 150.7310 150.8837 151.0034 151.2303 151.7197 151.8124 152.0802 152.2664 152.4246 152.7705 153.1179 153.2737 153.3253 153.5815 154.1480 154.5703 154.9145 155.2370 155.4071 156.5525 156.7542 156.9739 157.0516 157.2727 157.3701 157.6792 158.0525 158.0637 158.2131 158.2475 158.6023 158.9548 159.5665 159.7428 159.7701 159.8642 160.1316 160.1579 161.0059 161.2292 161.7409 161.9519 162.9774 166.2037 166.9414 168.6425 171.0283 172.1223 172.5565 174.8940 176.1613 176.6592 177.8481 178.3692 178.5739 181.9228 182.5469 185.3974 186.9897 187.1652 188.5539 189.0381 192.8923 193.7203 195.0947 195.8992 196.0459 199.1617 205.3179 208.1384 613.9389 622.1213 626.5511 628.1478 630.6929 633.7373 638.6384 638.8389 640.8745 641.2439 642.3941 643.1821 644.9382 645.5253 646.1276 647.8036 649.4832 650.7225 651.1320 1198.8278 1200.2552 1214.2170 -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 -0.303211 -0.499660 -0.483227 0.151768 -0.010164 -0.110643 -0.267364 -0.299696 -0.266734 0.412016 -0.036731 0.268749 -0.251973 -0.228838 -0.152890 -0.045212 -0.093332 0.328610 -0.269456 -0.069306 -0.187992 -0.279077 0.099991 0.092557 0.099657 0.095676 0.091529 0.102855 0.092909 0.096813 0.123886 0.111704 0.098040 0.097943 0.088894 0.095222 0.094386 0.089806 0.107923 0.104346 0.105178 0.112575 0.120722 0.089471 0.106318 0.133485 0.133237 0.109241 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 8.3032 8.4997 8.4832 5.8482 6.0102 6.1106 6.2674 6.2997 6.2667 5.5880 6.0367 5.7313 6.2520 6.2288 6.1529 6.0452 6.0933 5.6714 6.2695 6.0693 6.1880 6.2791 0.9000 0.9074 0.9003 0.9043 0.9085 0.8971 0.9071 0.9032 0.8761 0.8883 0.9020 0.9021 0.9111 0.9048 0.9056 0.9102 0.8921 0.8957 0.8948 0.8874 0.8793 0.9105 0.8937 0.8665 0.8668 0.8908 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 -0.3032 -0.4997 -0.4832 0.1518 -0.0102 -0.1106 -0.2674 -0.2997 -0.2667 0.4120 -0.0367 0.2687 -0.2520 -0.2288 -0.1529 -0.0452 -0.0933 0.3286 -0.2695 -0.0693 -0.1880 -0.2791 0.1000 0.0926 0.0997 0.0957 0.0915 0.1029 0.0929 0.0968 0.1239 0.1117 0.0980 0.0979 0.0889 0.0952 0.0944 0.0898 0.1079 0.1043 0.1052 0.1126 0.1207 0.0895 0.1063 0.1335 0.1332 0.1092 2.1272 2.0044 2.0162 3.6569 3.7872 3.9249 3.9065 3.9011 3.8669 4.1269 3.7053 3.7328 3.9419 3.9256 3.9018 3.7363 3.4739 4.0263 3.9515 3.8228 3.8397 3.8956 1.0226 1.0352 1.0025 1.0024 1.0025 0.9989 1.0180 1.0007 1.0065 1.0164 0.9968 0.9985 1.0082 0.9956 0.9958 1.0077 1.0223 1.0246 1.0022 0.9988 0.9996 1.0211 1.0003 1.0020 1.0041 1.0212 2.1272 2.0044 2.0162 3.6569 3.7872 3.9249 3.9065 3.9011 3.8669 4.1269 3.7053 3.7328 3.9419 3.9256 3.9018 3.7363 3.4739 4.0263 3.9515 3.8228 3.8397 3.8956 1.0226 1.0352 1.0025 1.0024 1.0025 0.9989 1.0180 1.0007 1.0065 1.0164 0.9968 0.9985 1.0082 0.9956 0.9958 1.0077 1.0223 1.0246 1.0022 0.9988 0.9996 1.0211 1.0003 1.0020 1.0041 1.0212 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1676 0.8336 1.8406 1.9747 0.8940 0.8930 0.9280 0.9307 0.9312 0.9521 1.0017 1.0317 1.0240 0.9898 0.9972 0.9867 0.9938 0.9912 0.9905 1.8443 0.9969 0.9645 0.9674 0.9326 0.9573 0.9618 0.9807 0.9852 1.0039 0.9817 0.9805 1.0000 1.0120 0.9677 0.9675 1.6643 0.9738 1.0090 0.8984 0.9963 0.9685 0.9805 0.9562 0.9960 0.9939 1.8826 0.9880 0.9953 1.0024 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 -0.022717207 -965.441556975300 24.61777 -22.87759 1.74018 -9.17475 7.13357 -2.04118 -2.42917 3.27695 0.84778 2.81308 7.15027