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:-.4513,.0779,1.0347;.5708,-1.9156,1.0849;-4.9102,1.1458,.7875;3.0434,-.2372,2.0242;3.1393,-.4946,.5579;1.8571,.1013,1.1366;3.7505,.9539,2.6271;2.9937,-1.4161,2.9654;3.9739,.3068,-.3585;.6291,-.706,1.0914;4.2709,-.0096,-1.6236;-1.7487,-.5158,.9159;3.7727,-1.2295,-2.3366;5.1608,.8716,-2.4462;-2.7803,.3453,1.6295;-2.1908,-.5424,-.5274;-3.3944,.032,-.6855;-3.8494,.5845,.5934;-1.3494,-1.1754,-1.5703;-4.195,.1947,-1.9367;-3.9125,1.5258,-2.5683;-4.7956,2.5096,-2.6838;3.035,-1.5409,.291;1.7061,1.1612,.9678;4.8075,.7321,2.7858;3.6844,1.8488,2.0098;3.3144,1.1961,3.5976;4.0023,-1.6366,3.3199;2.382,-1.1917,3.8411;2.6077,-2.3218,2.5045;4.3828,1.2318,.036;-1.7313,-1.5307,1.318;4.599,-1.9058,-2.5701;3.3251,-.9517,-3.2937;3.0275,-1.7926,-1.7785;4.6357,1.2409,-3.3309;6.0285,.3172,-2.8132;5.5237,1.732,-1.8844;-2.3585,1.3043,1.9387;-3.1948,-.1301,2.5187;-1.1134,-2.2076,-1.3052;-1.8326,-1.1727,-2.5451;-.3973,-.6494,-1.6721;-5.2594,.108,-1.708;-3.9525,-.6058,-2.6391;-2.8985,1.6699,-2.9301;-4.5313,3.4535,-3.1429;-5.8148,2.4064,-2.3298; 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 1790.5833834098 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 1.912e-05 Time for diagonalization 0.247 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.474 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:-.4514,.0779,1.0347;.5708,-1.9156,1.0849;-4.9102,1.1458,.7875;3.0434,-.2372,2.0242;3.1393,-.4946,.5579;1.8571,.1013,1.1366;3.7505,.9539,2.6271;2.9937,-1.4161,2.9654;3.9739,.3068,-.3585;.6291,-.706,1.0914;4.2709,-.0096,-1.6236;-1.7487,-.5158,.9159;3.7727,-1.2295,-2.3366;5.1608,.8716,-2.4462;-2.7803,.3453,1.6295;-2.1908,-.5424,-.5274;-3.3944,.032,-.6855;-3.8494,.5845,.5934;-1.3494,-1.1754,-1.5703;-4.195,.1947,-1.9367;-3.9125,1.5258,-2.5683;-4.7956,2.5096,-2.6838;3.035,-1.5409,.291;1.7061,1.1612,.9678;4.8075,.7321,2.7858;3.6844,1.8488,2.0098;3.3144,1.1961,3.5976;4.0023,-1.6366,3.3199;2.382,-1.1917,3.8411;2.6077,-2.3218,2.5045;4.3828,1.2318,.036;-1.7313,-1.5307,1.318;4.599,-1.9058,-2.5701;3.3251,-.9518,-3.2937;3.0275,-1.7926,-1.7785;4.6357,1.2409,-3.3309;6.0285,.3172,-2.8132;5.5237,1.732,-1.8844;-2.3585,1.3043,1.9387;-3.1948,-.1301,2.5187;-1.1134,-2.2076,-1.3052;-1.8326,-1.1727,-2.5451;-.3973,-.6494,-1.6721;-5.2594,.108,-1.708;-3.9525,-.6058,-2.6391;-2.8985,1.6699,-2.9301;-4.5313,3.4535,-3.1429;-5.8148,2.4064,-2.3298; 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:-.4513,.0779,1.0347;.5708,-1.9156,1.0849;-4.9102,1.1458,.7875;3.0434,-.2372,2.0242;3.1393,-.4946,.5579;1.8571,.1013,1.1366;3.7505,.9539,2.6271;2.9937,-1.4161,2.9654;3.9739,.3068,-.3585;.6291,-.706,1.0914;4.2709,-.0096,-1.6236;-1.7487,-.5158,.9159;3.7727,-1.2295,-2.3366;5.1608,.8716,-2.4462;-2.7803,.3453,1.6295;-2.1908,-.5424,-.5274;-3.3944,.032,-.6855;-3.8494,.5845,.5934;-1.3494,-1.1754,-1.5703;-4.195,.1947,-1.9367;-3.9125,1.5258,-2.5683;-4.7956,2.5096,-2.6838;3.035,-1.5409,.291;1.7061,1.1612,.9678;4.8075,.7321,2.7858;3.6844,1.8488,2.0098;3.3144,1.1961,3.5976;4.0023,-1.6366,3.3199;2.382,-1.1917,3.8411;2.6077,-2.3218,2.5045;4.3828,1.2318,.036;-1.7313,-1.5307,1.318;4.599,-1.9058,-2.5701;3.3251,-.9517,-3.2937;3.0275,-1.7926,-1.7785;4.6357,1.2409,-3.3309;6.0285,.3172,-2.8132;5.5237,1.732,-1.8844;-2.3585,1.3043,1.9387;-3.1948,-.1301,2.5187;-1.1134,-2.2076,-1.3052;-1.8326,-1.1727,-2.5451;-.3973,-.6494,-1.6721;-5.2594,.108,-1.708;-3.9525,-.6058,-2.6391;-2.8985,1.6699,-2.9301;-4.5313,3.4535,-3.1429;-5.8148,2.4064,-2.3298; 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 2887 GEPOL Volume 2209.6925 GEPOL Surface-area 1329.3063 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -965.41815323 1790.58338341 -2756.00153664 -4867.34290649 2111.34136985 -0.03610234 -1926.42458556 961.00643233 2.00459073 81.999974629351 81.999974629351 163.999949258703 -95.142799662038 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 -524.7993 -523.1722 -523.1079 -283.4545 -282.2192 -281.5735 -280.5938 -280.3215 -279.9824 -279.9546 -279.9385 -279.7587 -279.7547 -279.7520 -279.7197 -279.4944 -279.3041 -279.2844 -279.1725 -279.1487 -279.1287 -279.1266 -33.6827 -31.7695 -31.1734 -27.3746 -26.9727 -25.1693 -25.0569 -23.9259 -23.4266 -23.0542 -22.3855 -21.8534 -21.7511 -21.5436 -21.2515 -20.0719 -18.7050 -18.3081 -18.1165 -18.0164 -17.3474 -17.1433 -16.4537 -16.2616 -15.8728 -15.6564 -15.4744 -15.4459 -15.1114 -14.9750 -14.7397 -14.3747 -14.3549 -14.2252 -14.0887 -13.9446 -13.7385 -13.4717 -13.4415 -13.2748 -13.0460 -12.8928 -12.8588 -12.7855 -12.7122 -12.5442 -12.4244 -12.3173 -12.2948 -12.0410 -11.9379 -11.3370 -11.1500 -10.9920 -10.5254 -10.0454 -9.9799 -9.6256 -9.3511 -8.4573 0.5951 1.8352 2.3558 2.9843 3.1167 3.4724 3.6582 3.7122 3.9986 4.1373 4.3127 4.5600 4.6291 4.7348 4.7733 4.9204 4.9826 5.1367 5.1894 5.3605 5.4302 5.5445 5.6134 5.7059 5.8016 5.8957 6.1057 6.2047 6.2850 6.3673 6.4542 6.4823 6.5040 6.5716 6.7293 6.8348 7.0269 7.0852 7.1222 7.2414 7.3011 7.5592 7.6059 7.8416 7.8645 7.9411 8.1472 8.2041 8.4145 8.4986 8.6440 8.8006 8.8445 8.9937 9.0486 9.2732 9.3292 9.6550 9.8160 10.1056 10.1684 10.2261 10.3807 10.4883 10.5630 10.6840 10.7855 10.9898 11.1286 11.2834 11.3529 11.4252 11.4513 11.6336 11.7809 11.9297 11.9797 12.1196 12.3051 12.4279 12.5640 12.6332 12.7166 12.8872 12.9283 13.0460 13.2002 13.3011 13.3797 13.4387 13.5313 13.7445 13.8006 13.9292 14.0310 14.0811 14.1783 14.2813 14.3063 14.3705 14.4008 14.5266 14.5341 14.6149 14.8280 14.8901 14.9654 15.0342 15.1212 15.1776 15.2652 15.3621 15.3953 15.5984 15.6384 15.6788 15.7736 15.8064 16.0567 16.1291 16.1461 16.3880 16.4281 16.5574 16.6642 16.8510 16.8703 17.0032 17.0658 17.2084 17.2844 17.3485 17.6315 17.7813 17.8933 17.9874 18.0602 18.2745 18.5094 18.5415 18.7671 18.9766 19.1083 19.3541 19.3996 19.5554 19.7123 19.8787 20.0506 20.0875 20.3067 20.4756 20.5705 20.6355 20.7361 20.9237 21.0187 21.0790 21.3464 21.6039 21.9481 22.0985 22.4852 22.5437 22.7809 22.8447 23.3818 23.4926 23.6537 23.7314 24.0078 24.2406 24.3199 24.6267 24.7111 25.0269 25.2727 25.3572 25.4862 25.7030 25.7151 26.0384 26.2191 26.2260 26.5066 26.6258 26.8181 26.9458 27.1086 27.2064 27.5692 27.6947 27.7663 27.8839 27.9895 28.1229 28.2802 28.3826 28.4217 28.5091 28.7051 28.8732 28.9477 29.2395 29.2474 29.3577 29.5107 29.6062 29.7151 29.8264 29.9960 30.0841 30.1747 30.2468 30.4026 30.5192 30.6124 30.7900 31.0782 31.1540 31.4167 31.5173 31.5760 31.7171 31.9003 32.0464 32.1010 32.1538 32.3462 32.4952 32.6219 32.6411 32.8201 32.9153 33.1436 33.3154 33.3614 33.4432 33.5772 33.6604 34.0360 34.1848 34.2875 34.3969 34.5362 34.6368 34.6857 35.0660 35.2774 35.3968 35.5391 35.6172 35.8529 35.8920 36.2115 36.3545 36.4058 36.6630 36.7379 36.7478 37.0470 37.2488 37.2928 37.4943 37.6313 37.9100 38.1148 38.2362 38.3137 38.3470 38.4825 38.6926 38.9704 39.0343 39.1658 39.3099 39.4143 39.4781 39.5961 39.8884 40.1323 40.2766 40.3642 40.5404 40.7523 40.9665 41.1769 41.2227 41.3875 41.6118 41.7744 41.8144 41.9360 42.0564 42.1210 42.2787 42.5076 42.5769 42.5951 42.7540 42.7832 42.9401 43.0315 43.1205 43.2734 43.3117 43.5095 43.6009 43.8364 43.8946 44.0753 44.1708 44.2223 44.3136 44.5010 44.5440 44.8323 44.8566 45.0395 45.2201 45.2515 45.3822 45.4377 45.4920 45.6244 45.7724 45.9918 46.2442 46.3074 46.4085 46.7026 46.7711 47.0597 47.3166 47.4766 47.6772 47.7365 47.8710 47.9710 48.2456 48.4744 48.5950 48.9400 49.0905 49.1896 49.2964 49.6493 49.7628 49.9716 50.4791 50.6476 50.8790 51.0251 51.2925 51.5891 52.0205 52.2988 52.7351 52.9585 53.1837 53.3724 53.5492 53.7861 54.1013 54.2424 54.7101 55.3248 55.4745 55.9586 56.1947 56.5066 56.8580 56.9954 57.2977 57.5127 57.6050 58.1847 58.2179 58.4595 58.6552 59.2345 59.2849 59.5103 59.8939 60.1393 60.2512 60.5579 61.0493 61.2467 61.3125 61.5925 61.7832 61.9789 62.4963 62.7140 62.8508 63.0459 63.0703 63.1678 63.7987 64.0698 64.5118 64.8577 64.9918 65.4407 66.0387 66.5340 66.6257 67.1425 67.1874 67.8280 68.0348 68.4297 68.5566 69.1295 69.5203 69.5469 69.7390 70.1389 70.2782 70.7194 70.8093 71.0366 71.2436 71.3634 71.6983 71.8510 72.0687 72.1664 72.4021 72.7214 72.8774 73.1607 73.2382 73.3602 73.4814 73.6003 73.9432 74.3288 74.5203 74.7227 74.9252 74.9620 75.3282 75.4268 75.4403 75.6063 75.6829 75.9446 76.2991 76.4970 76.6879 76.8854 76.9927 77.0447 77.3620 77.4716 77.6805 77.8978 77.9639 78.2491 78.3571 78.5283 78.7037 78.8142 78.9563 79.1063 79.2487 79.4083 79.5291 79.5925 79.7489 80.0037 80.0189 80.1383 80.2590 80.4224 80.7335 80.7498 80.8013 81.0428 81.1715 81.3208 81.4660 81.6409 81.6907 81.9154 82.1689 82.2928 82.3598 82.4789 82.6969 82.8969 83.0520 83.1560 83.3483 83.3789 83.5723 83.7820 83.8957 83.9560 84.2220 84.3564 84.3781 84.6190 84.7093 84.9217 85.0156 85.0405 85.1871 85.4809 85.6114 85.7207 85.8090 85.9099 86.0168 86.1261 86.2240 86.4042 86.4685 86.7289 86.7971 86.9552 87.2025 87.2651 87.4890 87.5947 87.7515 87.8889 88.0564 88.0896 88.3891 88.5800 88.6687 88.7887 88.9279 88.9522 89.2465 89.4347 89.5988 89.7315 89.8950 90.2489 90.3499 90.4092 90.6000 90.7928 91.0883 91.1949 91.3501 91.4264 91.5322 91.5785 91.7239 91.8793 92.0831 92.1100 92.2866 92.5322 92.7176 92.7815 92.9073 93.0236 93.2273 93.3389 93.5692 93.7372 93.7587 93.8107 93.9602 94.1859 94.3537 94.5150 94.6161 94.6993 94.7659 94.9884 95.4125 95.4483 95.6209 95.7812 96.0052 96.1178 96.3412 96.4090 96.5706 96.7065 96.8620 97.0273 97.0694 97.2521 97.3689 97.6001 97.8115 97.9422 98.0784 98.2790 98.4035 98.5181 98.5420 98.7046 98.8812 98.9407 99.0715 99.2594 99.3962 99.5123 99.5964 99.8441 99.9864 100.2912 100.4735 100.5631 100.7757 100.8676 100.9818 101.3263 101.5165 101.6012 101.7819 101.9790 102.0650 102.2434 102.4532 102.5490 102.5965 102.6807 102.8091 103.2589 103.4420 103.5461 103.7085 103.7462 103.9543 104.0406 104.2652 104.3666 104.6672 104.8078 104.9748 105.3915 105.6383 105.7070 105.9161 106.0359 106.0513 106.2330 106.3617 106.6681 106.9175 107.0808 107.3154 107.4693 107.5093 107.7367 107.9998 108.0901 108.2552 108.4196 108.5965 108.6837 108.9408 108.9619 109.3164 109.3870 109.4126 109.5929 109.7271 109.8293 110.0102 110.3441 110.4218 110.4646 110.4831 110.7534 110.9632 111.0410 111.1080 111.3810 111.5382 111.7088 111.9158 112.1727 112.3023 112.3318 112.4542 112.6308 112.8458 112.8943 112.9845 113.1478 113.2502 113.3347 113.5105 113.8838 113.9780 114.2960 114.3378 114.4419 114.5688 114.6466 114.7450 115.0059 115.0341 115.3287 115.5295 115.6504 115.7798 115.9437 116.0820 116.1158 116.4278 116.4965 116.6897 116.7448 116.8485 116.9641 117.0693 117.2099 117.3067 117.4611 117.5548 117.6693 117.8301 117.8645 118.0869 118.2011 118.3276 118.6112 118.6307 118.8050 119.1856 119.4535 119.6552 120.0472 120.3422 120.4961 120.5568 120.6249 120.7893 120.8733 121.0077 121.3287 121.6270 121.8955 122.1331 122.4976 122.6877 122.8238 123.0207 123.2795 123.3759 123.5393 123.8194 123.9787 124.2565 124.3522 124.6759 124.7895 125.1301 125.4203 125.7286 125.9873 126.3393 126.5059 126.6398 127.0041 127.1108 127.4020 127.7123 128.1021 128.2774 128.6146 128.6993 128.9033 129.1723 129.2398 129.5717 129.8096 129.8390 129.9978 130.1327 130.2108 130.3717 130.7904 130.9131 131.0821 131.1961 131.3258 131.5568 132.1207 132.1436 132.3484 132.5674 133.1452 133.3813 133.6336 133.6474 133.8029 134.1893 134.2952 134.4029 134.5687 134.7427 135.0663 135.3862 135.6618 136.3256 136.4782 136.7507 137.0949 137.5872 138.2989 138.4213 138.5496 138.8449 139.2283 139.3057 139.7165 139.8464 140.2407 140.4175 140.7804 140.9818 141.3504 141.4258 141.5580 141.7665 141.8985 142.0438 142.4884 142.7998 142.9132 143.1001 143.4909 143.5656 144.1004 144.2122 144.3395 144.5832 144.8458 145.1500 145.1640 145.2829 145.4207 145.6247 145.7268 145.9272 146.0261 146.1415 146.5469 146.9028 146.9894 147.2013 147.5333 147.8166 147.8822 147.9785 148.0673 148.4779 148.6706 148.8072 148.9952 149.3537 149.4801 149.5803 149.6759 149.9898 150.2388 150.2989 150.4166 150.5310 150.6831 150.9786 151.0285 151.3153 151.4773 151.7958 151.8572 152.1729 152.5758 152.6998 152.7314 153.0498 153.3487 153.7312 153.9057 154.1899 154.6669 155.3074 155.5324 155.7681 156.5569 156.8314 157.0881 157.3374 157.5349 157.6419 157.6804 158.0238 158.2162 158.3317 158.5530 159.0250 159.4023 159.6163 159.6833 160.1375 160.3000 160.3650 161.0801 161.2914 161.5330 163.1319 163.8674 165.1828 168.0362 168.7072 171.2220 172.1307 173.0214 174.7182 175.7337 176.7348 177.7088 178.2695 179.5426 182.2276 182.5865 185.2718 185.7518 187.0812 188.5147 189.1545 193.0218 194.2024 195.1178 195.7691 196.3844 198.8958 205.0942 208.1199 613.7728 621.8550 626.6007 627.5317 631.1720 633.2563 637.9954 639.1992 640.0171 640.9817 642.2748 642.9359 644.9530 645.2078 646.1067 647.5990 649.1523 650.2648 651.4551 1199.1027 1200.9453 1213.6495 -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 -0.298348 -0.501873 -0.485074 0.126060 -0.020526 -0.063466 -0.294994 -0.276738 -0.266453 0.396965 -0.024393 0.267883 -0.263344 -0.228180 -0.140493 -0.037610 -0.073563 0.304385 -0.251163 -0.102274 -0.180309 -0.285114 0.101286 0.092120 0.103752 0.091124 0.098764 0.096562 0.099087 0.091335 0.119922 0.105574 0.101585 0.095638 0.087196 0.094847 0.094021 0.089243 0.103457 0.102688 0.117076 0.104439 0.113502 0.093012 0.111547 0.144641 0.132066 0.114138 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 8.2983 8.5019 8.4851 5.8739 6.0205 6.0635 6.2950 6.2767 6.2665 5.6030 6.0244 5.7321 6.2633 6.2282 6.1405 6.0376 6.0736 5.6956 6.2512 6.1023 6.1803 6.2851 0.8987 0.9079 0.8962 0.9089 0.9012 0.9034 0.9009 0.9087 0.8801 0.8944 0.8984 0.9044 0.9128 0.9052 0.9060 0.9108 0.8965 0.8973 0.8829 0.8956 0.8865 0.9070 0.8885 0.8554 0.8679 0.8859 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 -0.2983 -0.5019 -0.4851 0.1261 -0.0205 -0.0635 -0.2950 -0.2767 -0.2665 0.3970 -0.0244 0.2679 -0.2633 -0.2282 -0.1405 -0.0376 -0.0736 0.3044 -0.2512 -0.1023 -0.1803 -0.2851 0.1013 0.0921 0.1038 0.0911 0.0988 0.0966 0.0991 0.0913 0.1199 0.1056 0.1016 0.0956 0.0872 0.0948 0.0940 0.0892 0.1035 0.1027 0.1171 0.1044 0.1135 0.0930 0.1115 0.1446 0.1321 0.1141 2.1260 1.9952 2.0071 3.7337 3.8187 3.8139 3.9183 3.8945 3.9017 4.1582 3.7290 3.7314 3.9427 3.9264 3.9225 3.7764 3.4475 4.0473 3.9374 3.8624 3.7873 3.9495 1.0211 1.0345 0.9990 1.0041 1.0012 1.0001 0.9993 1.0191 1.0094 1.0301 0.9971 0.9972 1.0116 0.9962 0.9947 1.0080 1.0292 1.0229 1.0048 1.0059 0.9974 1.0218 1.0048 0.9998 1.0024 1.0125 2.1260 1.9952 2.0071 3.7337 3.8187 3.8139 3.9183 3.8945 3.9017 4.1582 3.7290 3.7314 3.9427 3.9264 3.9225 3.7764 3.4475 4.0473 3.9374 3.8624 3.7873 3.9495 1.0211 1.0345 0.9990 1.0041 1.0012 1.0001 0.9993 1.0191 1.0094 1.0301 0.9971 0.9972 1.0116 0.9962 0.9947 1.0080 1.0292 1.0229 1.0048 1.0059 0.9974 1.0218 1.0048 0.9998 1.0024 1.0125 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1682 0.7954 1.8180 1.9544 0.9469 0.8875 0.9282 0.9344 0.8364 1.0165 1.0084 1.0420 1.0185 0.9963 0.9913 0.9893 0.9890 0.9935 0.9921 1.8511 0.9695 0.9562 0.9615 0.9264 0.9820 0.9728 0.9825 0.9842 1.0081 0.9832 0.9781 1.0018 1.0180 0.9779 0.9731 1.6523 0.9536 1.0123 0.9001 0.9841 0.9995 0.9654 0.9197 1.0068 1.0113 1.9033 0.9738 0.9973 1.0015 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 -0.022163369 -965.440316600400 22.41814 -20.26219 2.15595 0.47306 -0.75202 -0.27896 -8.16511 7.42512 -0.73999 2.29642 5.83703