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:-.4752,-.1153,-1.0753;.5097,1.8983,-.9972;-5.0188,-1.0309,-1.1589;3.0206,.3135,-1.9934;3.0956,.5259,-.5176;1.8392,-.0835,-1.1274;2.9474,1.5248,-2.8914;3.7719,-.8341,-2.6277;3.9479,-.2708,.3845;.5887,.6988,-1.0671;4.2121,.0061,1.6637;-1.7787,.4588,-.9752;5.1237,-.8723,2.4664;3.6502,1.1753,2.4147;-2.7775,-.3405,-1.8006;-2.2966,.3785,.4407;-3.5234,-.1581,.4917;-3.9441,-.5777,-.8583;-1.4872,.8951,1.5735;-4.3905,-.3698,1.6927;-3.9736,-1.5881,2.4614;-3.58,-1.5844,3.7274;2.9539,1.5609,-.2261;1.7074,-1.1509,-.9926;2.46,2.3747,-2.4212;3.9573,1.8308,-3.1707;2.4079,1.2948,-3.8123;4.8187,-.5679,-2.7847;3.746,-1.7457,-2.0318;3.3413,-1.0735,-3.6011;4.4047,-1.1611,-.0361;-1.7394,1.5041,-1.2926;5.5029,-1.7118,1.885;5.9829,-.3096,2.8403;4.6106,-1.2751,3.3433;3.1394,.8356,3.3189;4.4483,1.845,2.745;2.9374,1.7633,1.841;-2.3558,-1.3052,-2.0916;-3.0996,.1622,-2.7125;-1.1283,1.9049,1.3698;-.6044,.2704,1.7276;-2.047,.8996,2.506;-4.3676,.507,2.344;-5.4237,-.4877,1.3544;-3.9991,-2.5248,1.9134;-3.2858,-2.4937,4.2331;-3.5423,-.6717,4.3105; 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 1792.0203204493 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 1.955e-05 Time for diagonalization 0.233 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.463 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:-.4752,-.1153,-1.0753;.5097,1.8983,-.9972;-5.0188,-1.0309,-1.1589;3.0206,.3135,-1.9934;3.0956,.5259,-.5176;1.8392,-.0835,-1.1274;2.9474,1.5248,-2.8914;3.7719,-.8341,-2.6277;3.9479,-.2708,.3844;.5887,.6988,-1.0671;4.2121,.0061,1.6637;-1.7787,.4588,-.9752;5.1237,-.8723,2.4664;3.6502,1.1753,2.4147;-2.7775,-.3405,-1.8006;-2.2966,.3785,.4407;-3.5234,-.1581,.4917;-3.9441,-.5777,-.8583;-1.4872,.8951,1.5735;-4.3905,-.3698,1.6927;-3.9736,-1.5881,2.4614;-3.58,-1.5844,3.7274;2.9539,1.5609,-.2261;1.7074,-1.1509,-.9926;2.46,2.3747,-2.4212;3.9573,1.8308,-3.1707;2.4079,1.2948,-3.8123;4.8187,-.5679,-2.7847;3.746,-1.7457,-2.0318;3.3413,-1.0735,-3.6011;4.4047,-1.1611,-.0361;-1.7394,1.5041,-1.2926;5.5029,-1.7118,1.885;5.9829,-.3096,2.8403;4.6106,-1.2751,3.3433;3.1394,.8356,3.3189;4.4483,1.845,2.745;2.9374,1.7633,1.841;-2.3558,-1.3052,-2.0916;-3.0996,.1622,-2.7125;-1.1283,1.9049,1.3698;-.6044,.2704,1.7276;-2.047,.8996,2.506;-4.3676,.507,2.344;-5.4237,-.4877,1.3544;-3.9991,-2.5248,1.9134;-3.2858,-2.4937,4.2331;-3.5423,-.6717,4.3105; 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 4 276.20149999999984 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:-.4752,-.1153,-1.0753;.5097,1.8983,-.9972;-5.0188,-1.0309,-1.1589;3.0206,.3135,-1.9934;3.0956,.5259,-.5176;1.8392,-.0835,-1.1274;2.9474,1.5248,-2.8914;3.7719,-.8341,-2.6277;3.9479,-.2708,.3845;.5887,.6988,-1.0671;4.2121,.0061,1.6637;-1.7787,.4588,-.9752;5.1237,-.8723,2.4664;3.6502,1.1753,2.4147;-2.7775,-.3405,-1.8006;-2.2966,.3785,.4407;-3.5234,-.1581,.4917;-3.9441,-.5777,-.8583;-1.4872,.8951,1.5735;-4.3905,-.3698,1.6927;-3.9736,-1.5881,2.4614;-3.58,-1.5844,3.7274;2.9539,1.5609,-.2261;1.7074,-1.1509,-.9926;2.46,2.3747,-2.4212;3.9573,1.8308,-3.1707;2.4079,1.2948,-3.8123;4.8187,-.5679,-2.7847;3.746,-1.7457,-2.0318;3.3413,-1.0735,-3.6011;4.4047,-1.1611,-.0361;-1.7394,1.5041,-1.2926;5.5029,-1.7118,1.885;5.9829,-.3096,2.8403;4.6106,-1.2751,3.3433;3.1394,.8356,3.3189;4.4483,1.845,2.745;2.9374,1.7633,1.841;-2.3558,-1.3052,-2.0916;-3.0996,.1622,-2.7125;-1.1283,1.9049,1.3698;-.6044,.2704,1.7276;-2.047,.8996,2.506;-4.3676,.507,2.344;-5.4237,-.4877,1.3544;-3.9991,-2.5248,1.9134;-3.2858,-2.4937,4.2331;-3.5423,-.6717,4.3105; -965.40655424 1792.02032045 -2757.42687469 -4869.97132216 2112.54444747 -1926.45041024 961.04385599 2.00453954 82.000076425133 82.000076425133 164.000152850267 -95.139845829231 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 -524.7825 -522.9795 -522.8751 -283.3424 -281.9996 -281.7079 -280.6293 -280.5474 -280.1895 -280.1271 -280.0390 -279.9634 -279.9436 -279.9249 -279.9140 -279.8381 -279.6019 -279.5381 -279.5183 -279.4922 -279.4861 -279.3600 -33.6679 -31.5570 -31.1351 -27.5897 -27.0392 -25.4268 -25.1937 -24.0673 -23.6049 -23.2692 -22.5745 -22.1632 -22.0812 -21.7348 -21.4020 -20.1791 -18.8051 -18.3968 -18.3161 -18.1993 -17.5791 -17.2384 -16.5899 -16.1772 -16.0596 -15.7333 -15.7184 -15.3246 -15.2826 -15.0687 -14.7073 -14.6911 -14.5934 -14.4599 -14.2537 -14.1218 -14.0139 -13.7173 -13.6988 -13.4104 -13.2941 -13.2286 -13.1539 -12.9083 -12.8210 -12.7075 -12.6231 -12.6031 -12.4146 -12.3219 -12.1227 -11.6103 -11.3485 -11.0055 -10.4772 -10.2188 -9.9023 -9.5328 -9.2631 -8.6565 0.7029 1.7987 2.2324 2.7261 2.9334 3.2435 3.3284 3.3551 3.7034 3.8224 4.0069 4.1935 4.2533 4.4492 4.5446 4.6493 4.7570 4.8238 4.9679 5.0198 5.1479 5.2265 5.3413 5.4520 5.5385 5.6312 5.8237 5.9369 6.0707 6.0899 6.1753 6.2691 6.3380 6.4273 6.5104 6.6010 6.6547 6.7718 6.8839 6.9993 7.0605 7.2464 7.4516 7.5825 7.6797 7.7876 7.9109 8.0055 8.0845 8.2703 8.4385 8.5691 8.6817 8.7650 8.8893 9.0806 9.1798 9.4149 9.6211 9.8932 10.0144 10.1005 10.2160 10.2368 10.4150 10.5484 10.7273 10.9412 11.0199 11.1132 11.1466 11.2781 11.3592 11.5545 11.6906 11.7563 11.9368 12.0535 12.2141 12.3233 12.3682 12.4279 12.5851 12.6792 12.7963 12.8978 12.9519 13.1248 13.2050 13.2262 13.3420 13.3573 13.6022 13.7714 13.8444 13.9294 13.9796 14.0218 14.1524 14.2138 14.3216 14.3898 14.4404 14.5152 14.6409 14.7197 14.7476 14.8506 14.9774 14.9850 15.0387 15.1604 15.2694 15.2940 15.3637 15.5183 15.5460 15.6461 15.6820 15.7741 15.9444 16.2054 16.2845 16.3456 16.4184 16.6252 16.6837 16.7197 16.8723 16.9879 17.0983 17.1713 17.3061 17.5915 17.7401 17.8150 17.8807 18.0652 18.1735 18.4047 18.4877 18.8419 19.0294 19.2088 19.3515 19.5202 19.5676 19.8300 19.8804 20.0944 20.1337 20.3003 20.3680 20.5105 20.6256 20.8503 21.0483 21.1037 21.3847 21.4974 21.6343 22.0032 22.0873 22.4689 22.5505 22.8623 23.0917 23.2665 23.5976 23.6458 23.9611 24.0521 24.1501 24.3732 24.6056 24.7265 24.9529 25.0395 25.1203 25.4976 25.6026 25.8292 26.0296 26.2375 26.3025 26.4895 26.5758 26.7565 26.9546 27.1485 27.2699 27.4518 27.5058 27.6542 27.7589 27.8918 27.9897 28.0851 28.2243 28.3991 28.5419 28.7267 28.8030 28.8881 29.0509 29.1755 29.2059 29.3438 29.4716 29.5384 29.7970 29.8753 29.9197 30.2188 30.3783 30.4357 30.4900 30.6693 30.7542 31.0211 31.1149 31.1178 31.2774 31.5574 31.6997 31.8256 31.9185 31.9801 32.1682 32.3090 32.4250 32.4855 32.5641 32.7099 32.8588 32.9943 33.0812 33.1912 33.3155 33.6470 33.7001 33.8189 33.9149 34.1512 34.2872 34.3643 34.7840 34.8179 34.8977 35.1996 35.5470 35.6277 35.6877 35.8150 36.0328 36.1889 36.3425 36.5312 36.5548 36.7220 36.8932 37.0110 37.1557 37.2513 37.3930 37.5020 37.7771 37.9076 38.0275 38.2278 38.2712 38.3900 38.4726 38.7964 38.9206 39.1135 39.2438 39.3017 39.7392 39.8499 39.9648 40.1019 40.2046 40.4615 40.5108 40.7794 40.9168 41.0245 41.0745 41.3118 41.3634 41.5029 41.5809 41.7232 41.8162 42.0221 42.1096 42.1734 42.3498 42.3718 42.5254 42.5918 42.6604 42.7643 42.9022 42.9471 43.2468 43.3812 43.4386 43.4711 43.7101 43.8861 43.9009 43.9761 44.1030 44.2890 44.3268 44.6669 44.8070 44.8763 44.9397 45.0542 45.1021 45.2750 45.4526 45.5769 45.6529 45.8492 46.0685 46.1550 46.4160 46.5561 46.8939 46.9755 47.0325 47.3139 47.3941 47.6035 47.8881 48.0334 48.2064 48.2626 48.6145 48.7111 49.0469 49.3450 49.4525 49.6697 49.7113 50.1831 50.4979 50.7268 50.8673 51.2054 51.4645 51.6933 52.0251 52.4677 52.5442 53.0891 53.3995 53.5237 53.9008 54.2525 54.4071 54.7860 55.1462 55.2714 55.8778 56.1319 56.4456 56.5319 56.8133 57.2382 57.4987 57.5832 57.9597 58.0624 58.2044 58.5228 58.9637 59.2951 59.5150 59.7430 59.9685 60.0833 60.6441 60.8294 60.9188 61.3262 61.5221 61.8835 62.2733 62.3805 62.4960 62.6775 62.7600 62.8714 62.9703 63.5095 64.0626 64.2052 64.8602 65.1516 65.6548 65.9060 66.0763 66.5191 67.0248 67.1699 67.6082 68.0022 68.1859 68.5849 68.8125 69.1682 69.2789 69.5269 69.7039 70.1284 70.5136 70.6685 70.8984 71.0279 71.2419 71.5017 71.6790 71.8709 72.0500 72.4011 72.4518 72.6650 72.7092 72.8053 73.1346 73.2963 73.3950 73.5947 74.0303 74.2526 74.3881 74.6911 74.7348 75.0145 75.1383 75.3740 75.5309 75.7322 75.7791 75.9886 76.1982 76.3779 76.7123 76.9219 76.9965 77.1710 77.3850 77.5742 77.6226 77.7763 78.0087 78.1255 78.3227 78.3766 78.5023 78.6922 78.8480 79.1382 79.2030 79.2491 79.5828 79.6154 79.6837 79.8201 79.8451 80.0507 80.3032 80.4507 80.6073 80.8317 80.9994 81.0303 81.1307 81.3690 81.4493 81.5552 81.7646 82.0295 82.1475 82.1719 82.3633 82.4735 82.6967 82.7376 82.9964 83.1440 83.2049 83.3783 83.5345 83.5952 83.7687 83.9933 84.1650 84.2693 84.4633 84.5387 84.6189 84.7482 84.9068 85.0080 85.1081 85.3521 85.3611 85.4991 85.6991 85.9054 85.9321 86.0318 86.1931 86.3057 86.5713 86.6213 86.7174 86.9317 87.1298 87.3792 87.4157 87.6996 87.7657 87.9291 87.9964 88.2259 88.3068 88.4387 88.5578 88.7978 88.9096 89.1200 89.3344 89.4064 89.6605 89.8687 89.9113 90.0667 90.3215 90.4809 90.6753 90.9461 90.9880 91.1073 91.3252 91.3808 91.4774 91.6147 91.8442 91.9467 91.9825 92.1119 92.2206 92.4196 92.4900 92.7233 92.7837 93.1183 93.2058 93.2764 93.4073 93.4831 93.6697 93.7335 93.9135 94.1272 94.3135 94.4334 94.5129 94.6771 94.7691 95.0909 95.1906 95.3718 95.5378 95.7810 95.9204 96.0319 96.1335 96.2860 96.4089 96.5062 96.6826 96.8161 96.9192 97.1219 97.3423 97.5118 97.5870 97.8192 98.0817 98.2430 98.2605 98.4380 98.6337 98.6657 98.7622 98.9159 98.9837 99.2006 99.3471 99.4419 99.6119 99.6583 100.0558 100.1433 100.2661 100.4612 100.5378 100.7049 100.8957 101.1706 101.2854 101.5054 101.6580 101.7198 101.9163 102.1903 102.3328 102.4177 102.6008 102.6379 102.9801 103.1643 103.3946 103.5855 103.6369 103.7816 103.9310 104.1166 104.1385 104.5253 104.6282 104.9676 105.3708 105.4971 105.5721 105.6622 105.7397 105.8878 106.0439 106.1217 106.5412 106.7106 106.8937 107.1249 107.1768 107.5788 107.6537 107.8120 107.9194 108.0299 108.2310 108.3142 108.5030 108.8228 109.0053 109.0379 109.1504 109.3416 109.3607 109.4568 109.6297 109.8332 110.0247 110.0927 110.2451 110.3300 110.6503 110.7724 110.8647 110.9578 111.1702 111.2945 111.4358 111.5526 111.6811 111.9534 112.1550 112.2034 112.2789 112.5296 112.5628 112.7063 112.8068 112.9616 113.1779 113.2586 113.5754 113.7291 113.8123 114.0226 114.1086 114.2527 114.2735 114.3589 114.5853 114.8084 115.0512 115.2510 115.3667 115.5516 115.7025 115.8440 115.8993 115.9816 116.1069 116.3308 116.4123 116.5296 116.6871 116.8094 116.9618 117.0252 117.1673 117.2291 117.3077 117.3658 117.5739 117.7967 117.9577 118.2260 118.3980 118.5100 118.5810 118.8691 119.2063 119.4059 119.6377 120.1033 120.1302 120.1891 120.3835 120.5971 120.7332 120.9171 121.1425 121.4714 121.6797 121.8410 122.1460 122.1552 122.2983 122.4838 122.7011 122.8243 123.1448 123.6142 123.7875 123.9746 124.1957 124.4973 124.8473 124.8903 125.2314 125.4557 125.6854 126.0876 126.1405 126.3935 126.6161 126.8032 127.3359 127.6645 127.8699 128.0017 128.2946 128.4948 128.8299 128.9051 129.1469 129.1904 129.3315 129.5035 129.8019 129.8519 129.9452 130.0211 130.4725 130.6778 130.8458 130.9313 131.1075 131.4010 131.7110 131.8038 132.1789 132.2949 132.6249 133.0792 133.3367 133.4536 133.6246 133.7985 133.9512 134.1228 134.3217 134.4012 134.8836 135.1659 135.6542 135.9949 136.2588 136.4433 137.0289 137.3283 137.8205 138.1876 138.3469 138.5267 139.0398 139.0838 139.3779 139.5539 140.1040 140.2503 140.6835 140.8505 140.9903 141.0774 141.3577 141.5770 141.6592 141.8283 142.3125 142.6721 142.6981 142.9586 143.2899 143.6216 143.8293 144.0556 144.4046 144.4073 144.7416 144.7955 144.8569 145.0778 145.2889 145.3941 145.4773 145.7499 146.0173 146.1527 146.1710 146.5647 146.5883 146.9820 147.3130 147.5064 147.8055 147.9007 148.1055 148.2230 148.4050 148.6236 148.7195 148.9546 149.1902 149.2389 149.4435 149.6803 149.7976 149.9289 150.1297 150.2829 150.5486 150.7095 150.8691 151.0375 151.1353 151.4033 151.5521 152.0357 152.2292 152.5508 152.6898 152.8268 153.3907 153.6087 153.7210 153.9719 154.4958 154.9231 155.5366 155.7123 156.4549 156.7270 156.9754 157.1508 157.3193 157.4240 157.6173 157.6934 157.8894 158.4479 158.7062 158.9092 159.2211 159.4029 159.4570 159.8696 160.0221 160.5164 161.0240 161.3037 161.7798 162.8361 163.7208 165.5981 167.7421 168.5591 172.2506 172.3167 173.2346 174.5817 175.8377 177.1445 178.7432 178.8467 179.9736 182.5809 183.0055 185.6508 186.2799 187.1987 188.9375 189.4596 193.1678 194.2713 195.3835 196.4500 197.0540 199.0852 205.3076 208.1037 613.9812 621.6331 626.2673 627.5926 631.1732 633.4174 638.1829 638.9483 639.6119 640.5337 642.3443 642.8742 644.7423 645.3651 645.9717 647.4429 649.0126 649.9393 651.2274 1199.2642 1201.1646 1213.4678 -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 -0.276947 -0.396911 -0.329809 0.101445 -0.014725 -0.057047 -0.252778 -0.275205 -0.181470 0.315516 -0.027991 0.227288 -0.211180 -0.248256 -0.135224 -0.074031 -0.041712 0.219828 -0.231214 -0.118323 -0.140525 -0.220059 0.097790 0.077353 0.100571 0.085894 0.084255 0.100123 0.073676 0.092650 0.078791 0.098939 0.077244 0.085739 0.084086 0.084009 0.090970 0.082378 0.088038 0.086579 0.119916 0.101885 0.084318 0.089696 0.104198 0.118545 0.103156 0.078532 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 8.2769 8.3969 8.3298 5.8986 6.0147 6.0570 6.2528 6.2752 6.1815 5.6845 6.0280 5.7727 6.2112 6.2483 6.1352 6.0740 6.0417 5.7802 6.2312 6.1183 6.1405 6.2201 0.9022 0.9226 0.8994 0.9141 0.9157 0.8999 0.9263 0.9073 0.9212 0.9011 0.9228 0.9143 0.9159 0.9160 0.9090 0.9176 0.9120 0.9134 0.8801 0.8981 0.9157 0.9103 0.8958 0.8815 0.8968 0.9215 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 -0.2769 -0.3969 -0.3298 0.1014 -0.0147 -0.0570 -0.2528 -0.2752 -0.1815 0.3155 -0.0280 0.2273 -0.2112 -0.2483 -0.1352 -0.0740 -0.0417 0.2198 -0.2312 -0.1183 -0.1405 -0.2201 0.0978 0.0774 0.1006 0.0859 0.0843 0.1001 0.0737 0.0927 0.0788 0.0989 0.0772 0.0857 0.0841 0.0840 0.0910 0.0824 0.0880 0.0866 0.1199 0.1019 0.0843 0.0897 0.1042 0.1185 0.1032 0.0785 2.1233 2.1003 2.1699 3.7899 3.8212 3.8211 3.9035 3.9188 3.9208 4.2493 3.7891 3.7583 3.9404 3.9475 3.8718 3.7728 3.3947 4.1258 3.9360 3.8880 3.8339 3.9565 1.0245 1.0364 1.0213 1.0012 1.0027 1.0006 1.0080 1.0046 1.0187 1.0297 1.0117 0.9973 0.9986 0.9994 0.9994 1.0159 1.0318 1.0293 1.0088 1.0029 1.0127 1.0032 1.0266 1.0099 1.0110 1.0150 2.1233 2.1003 2.1699 3.7899 3.8212 3.8211 3.9035 3.9188 3.9208 4.2493 3.7891 3.7583 3.9404 3.9475 3.8718 3.7728 3.3947 4.1258 3.9360 3.8880 3.8339 3.9565 1.0245 1.0364 1.0213 1.0012 1.0027 1.0006 1.0080 1.0046 1.0187 1.0297 1.0117 0.9973 0.9986 0.9994 0.9994 1.0159 1.0318 1.0293 1.0088 1.0029 1.0127 1.0032 1.0266 1.0099 1.0110 1.0150 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1554 0.8183 1.9162 2.1180 0.9588 0.8963 0.9493 0.9321 0.8393 1.0151 1.0005 1.0405 1.0160 0.9880 0.9902 0.9912 0.9971 0.9917 0.9905 1.8726 0.9593 0.9619 0.9572 0.9133 0.9790 0.9826 1.0005 0.9815 0.9856 0.9852 0.9855 1.0080 0.9913 0.9836 0.9938 1.6614 0.9612 0.9811 0.8940 0.9837 0.9731 0.9971 0.9319 1.0216 0.9941 1.8998 0.9823 0.9965 1.0049 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 -0.022192638 -965.428746880227 23.32391 -21.86680 1.45712 -0.04422 0.07151 0.02729 9.81985 -9.29405 0.52581 1.54932 3.93807