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 N C C 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 1 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.9496,-1.1296,.5939;-1.8167,-.2846,-.5792;-2.374,1.1018,-.3988;-1.8431,1.9984,.5737;-2.3776,3.3111,.6669;4.9413,-2.4487,-1.1829;-1.2998,-2.4111,.3989;-3.3919,1.5268,-1.2118;-.791,1.6394,1.4491;-3.3237,-1.2865,1.0115;-3.4282,3.7003,-.195;-3.9258,2.8259,-1.1154;-1.8452,4.2106,1.6178;5.5286,-3.8499,-1.3949;5.5466,-1.8186,.0768;5.2489,-1.5683,-2.4007;.1823,-2.2789,.2721;-.2946,2.5342,2.3567;-.8258,3.8342,2.4454;3.4902,-2.5564,-1.0216;.8852,-2.7448,-.7624;2.2955,-2.6402,-.8849;-2.3042,-.7426,-1.4583;-.7537,-.2153,-.8296;-1.5188,-3.0274,1.2773;-1.7027,-2.9594,-.4718;-3.7969,.8455,-1.9506;-.3954,.6352,1.4143;-3.3647,-1.8865,1.9211;-3.9583,-1.776,.2549;-3.7651,-.3172,1.2383;-3.8302,4.703,-.1142;-4.7299,3.1235,-1.7753;-2.2602,5.2094,1.6793;5.3162,-4.4983,-.545;6.612,-3.7905,-1.5144;5.1143,-4.3191,-2.2875;5.1425,-.8216,.2524;5.3412,-2.4253,.9587;6.6296,-1.7317,-.0295;4.8253,-1.9924,-3.3111;4.8404,-.5655,-2.2753;6.3284,-1.4802,-2.5378;.6957,-1.779,1.0873;.5098,2.239,3.0176;-.426,4.5316,3.1698;.3637,-3.2395,-1.5777; 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 1353 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 1032 ENuc 1622.0376147445 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 4.224e-06 Time for diagonalization 0.369 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.547 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.9496,-1.1296,.5939;-1.8167,-.2846,-.5792;-2.374,1.1018,-.3988;-1.8431,1.9984,.5737;-2.3776,3.3111,.6669;4.9413,-2.4487,-1.1829;-1.2998,-2.4111,.3989;-3.3919,1.5268,-1.2118;-.791,1.6394,1.4491;-3.3237,-1.2865,1.0115;-3.4282,3.7003,-.195;-3.9258,2.8259,-1.1154;-1.8452,4.2106,1.6178;5.5286,-3.8499,-1.3949;5.5466,-1.8186,.0768;5.2489,-1.5683,-2.4007;.1823,-2.2789,.2721;-.2946,2.5342,2.3567;-.8258,3.8342,2.4454;3.4902,-2.5564,-1.0216;.8852,-2.7448,-.7624;2.2955,-2.6402,-.8849;-2.3042,-.7426,-1.4583;-.7537,-.2153,-.8296;-1.5188,-3.0274,1.2773;-1.7027,-2.9594,-.4718;-3.7969,.8455,-1.9506;-.3954,.6352,1.4143;-3.3647,-1.8865,1.9211;-3.9583,-1.776,.2549;-3.7651,-.3172,1.2383;-3.8302,4.703,-.1142;-4.7299,3.1235,-1.7753;-2.2602,5.2094,1.6793;5.3162,-4.4983,-.545;6.612,-3.7905,-1.5144;5.1143,-4.3191,-2.2875;5.1425,-.8216,.2524;5.3412,-2.4253,.9587;6.6296,-1.7317,-.0295;4.8253,-1.9924,-3.3111;4.8404,-.5655,-2.2753;6.3284,-1.4802,-2.5378;.6957,-1.779,1.0873;.5098,2.239,3.0176;-.426,4.5316,3.1698;.3637,-3.2395,-1.5777; 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 4 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3/rA:47nNCC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;/rC:-1.9496,-1.1296,.5939;-1.8167,-.2846,-.5792;-2.374,1.1018,-.3988;-1.8431,1.9984,.5737;-2.3776,3.3111,.6669;4.9413,-2.4487,-1.1829;-1.2998,-2.4111,.3989;-3.3919,1.5268,-1.2118;-.791,1.6394,1.4491;-3.3237,-1.2865,1.0115;-3.4282,3.7003,-.195;-3.9258,2.8259,-1.1154;-1.8452,4.2106,1.6178;5.5286,-3.8499,-1.3949;5.5466,-1.8186,.0768;5.2489,-1.5683,-2.4007;.1823,-2.2789,.2721;-.2946,2.5342,2.3567;-.8258,3.8342,2.4454;3.4902,-2.5564,-1.0216;.8852,-2.7448,-.7624;2.2955,-2.6402,-.8849;-2.3042,-.7426,-1.4583;-.7537,-.2153,-.8296;-1.5188,-3.0274,1.2773;-1.7027,-2.9594,-.4718;-3.7969,.8455,-1.9506;-.3954,.6352,1.4143;-3.3647,-1.8865,1.9211;-3.9583,-1.776,.2549;-3.7651,-.3172,1.2383;-3.8302,4.703,-.1142;-4.7299,3.1235,-1.7753;-2.2602,5.2094,1.6793;5.3162,-4.4983,-.545;6.612,-3.7905,-1.5144;5.1143,-4.3191,-2.2875;5.1425,-.8216,.2524;5.3412,-2.4253,.9587;6.6296,-1.7317,-.0295;4.8253,-1.9924,-3.3111;4.8404,-.5655,-2.2753;6.3284,-1.4802,-2.5378;.6957,-1.779,1.0873;.5098,2.239,3.0176;-.426,4.5316,3.1698;.3637,-3.2395,-1.5777; -870.02520590 1622.03761474 -2492.06282064 -4395.85400316 1903.79118252 -1735.91831687 865.89311098 2.00477206 79.000085534533 79.000085534533 158.000171069066 -88.997244368725 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -392.3483 -280.6044 -280.4446 -280.2990 -280.1831 -279.9593 -279.9184 -279.9174 -279.9071 -279.8917 -279.6853 -279.6665 -279.6613 -279.6418 -279.6415 -279.6060 -279.5340 -279.4536 -279.3924 -279.3851 -279.3847 -279.3773 -28.7023 -27.1067 -26.0191 -25.6689 -25.2290 -24.5104 -23.3476 -23.3076 -23.0453 -22.1242 -21.9186 -21.9138 -21.8874 -20.1107 -19.7875 -19.6593 -19.1507 -18.5712 -18.3839 -16.8722 -16.7304 -16.6154 -16.3023 -15.9061 -15.6702 -15.5285 -15.2906 -14.9227 -14.8696 -14.8283 -14.3491 -14.1421 -13.9080 -13.5879 -13.5064 -13.4317 -13.4194 -13.3920 -13.1334 -12.7273 -12.6436 -12.5998 -12.5226 -12.4003 -12.2106 -11.9806 -11.8813 -11.6454 -11.5745 -11.3649 -11.2414 -10.1433 -9.5556 -8.9096 -8.6092 -8.5270 -7.9939 0.7022 1.3615 1.5183 2.7589 2.9023 3.1687 3.4045 3.6730 3.7725 4.1488 4.1766 4.3509 4.4013 4.5065 4.5552 4.7301 4.7755 4.9008 4.9400 4.9845 5.0410 5.1772 5.2301 5.3283 5.4268 5.5626 5.7102 5.8776 5.9519 6.1868 6.3974 6.4853 6.5247 6.5350 6.6519 6.7408 6.8282 6.9728 7.0054 7.0976 7.2746 7.3819 7.4160 7.5546 7.7511 7.9076 8.0682 8.0887 8.1653 8.4578 8.5807 8.6348 8.8595 8.9527 9.0781 9.2622 9.4367 9.5213 9.6165 9.6991 9.7561 9.9034 10.1548 10.2215 10.3098 10.3376 10.5005 10.5347 10.6266 10.7129 10.7766 10.9368 11.1258 11.1893 11.4111 11.5352 11.7257 11.8733 12.0033 12.1320 12.2141 12.2288 12.3697 12.3987 12.4956 12.5880 12.6524 12.8644 12.9708 13.0695 13.1156 13.1795 13.3699 13.4330 13.6416 13.6840 13.8211 13.8997 13.9642 14.0083 14.0647 14.1180 14.2502 14.3593 14.4629 14.5197 14.5531 14.6314 14.6601 14.8102 14.8221 14.9335 15.0085 15.0688 15.1393 15.2057 15.3274 15.3620 15.5000 15.7891 15.8205 15.8451 16.0047 16.1453 16.1777 16.2777 16.4159 16.6732 16.9651 17.0721 17.2514 17.3455 17.4477 17.7758 17.9917 18.0614 18.2021 18.2619 18.3729 18.6132 18.6551 18.7274 18.9319 19.1030 19.4220 19.6668 19.7454 20.0505 20.1857 20.3122 20.4254 20.5945 20.6555 20.7623 20.9946 21.1088 21.3344 21.3463 21.4264 21.5111 21.8863 21.9256 22.0903 22.2719 22.3375 22.5235 22.5577 22.7566 22.9391 23.0825 23.1927 23.3080 23.3794 23.5516 23.6540 23.8368 24.1615 24.3274 24.4499 24.5083 24.6010 24.8858 24.9321 25.1611 25.3651 25.5116 25.5152 25.6260 25.9387 26.1898 26.3051 26.5999 26.6276 26.7619 26.8813 27.0578 27.1796 27.3786 27.5849 27.6848 27.7278 27.7889 28.1801 28.2578 28.4024 28.4470 28.5710 28.6182 28.7717 28.9047 28.9404 29.2037 29.3456 29.3524 29.4551 29.6216 29.7257 30.0439 30.3275 30.4240 30.5524 30.6725 30.7649 30.9452 31.0447 31.3989 31.4804 31.6512 31.6820 31.8976 32.0092 32.2558 32.4919 32.6708 32.7159 32.8311 32.9837 33.1368 33.3356 33.3596 33.4739 33.7393 33.8677 34.2016 34.2235 34.2651 34.5551 34.6557 34.7187 34.8180 34.8801 35.0026 35.1231 35.4474 35.5423 35.8308 35.9134 36.0192 36.2059 36.2532 36.4347 36.6638 36.7853 36.8030 36.8916 36.9973 37.2824 37.5083 37.5897 37.6738 37.8875 37.9811 38.0214 38.0937 38.1616 38.2969 38.6731 38.9005 39.0273 39.1310 39.2021 39.2868 39.3600 39.4513 39.6559 39.8781 40.1950 40.2238 40.2791 40.6216 40.6858 41.0161 41.1769 41.2793 41.4647 41.5453 41.7690 41.8196 41.9413 42.0350 42.0677 42.2660 42.3473 42.4067 42.4818 42.6291 42.7133 42.7618 42.9387 43.0508 43.1909 43.3598 43.4775 43.6145 43.7913 44.0193 44.2139 44.2876 44.4773 44.6297 44.7666 44.8464 45.1971 45.4807 45.5919 45.6471 45.7689 45.8870 45.9341 46.0229 46.0610 46.4797 46.6201 46.7038 46.9842 47.1942 47.3131 47.5159 47.7653 47.9010 48.1115 48.1743 48.4097 48.4973 48.5238 48.7888 49.0891 49.1486 49.2600 49.4129 49.5194 49.9025 50.1474 50.4511 50.6392 50.7524 51.1639 51.3025 51.3614 51.5737 51.9026 52.0060 52.3270 52.4601 52.7324 53.0088 53.2176 53.5562 54.1583 54.4241 54.7180 54.7675 54.9013 55.3014 55.5866 55.7620 56.1487 56.3431 56.6613 56.8486 57.3420 57.7035 57.8450 58.3763 58.5304 58.7874 58.8375 58.8882 59.0715 59.1668 59.3514 59.4884 60.1700 60.3139 60.5560 60.9985 61.1399 61.7947 61.8732 62.2436 62.4636 62.5488 63.0180 63.1106 63.3396 63.5245 64.0211 64.1000 64.2775 65.0062 65.1595 65.7172 66.0989 66.5461 66.6011 66.8223 66.9493 67.6186 67.7744 68.4155 68.9724 69.0467 69.2849 69.3013 69.7414 69.8035 70.1133 70.4158 70.6088 70.6992 71.0463 71.2193 71.5616 71.7042 72.0549 72.1634 72.3828 72.9257 73.3743 73.4339 73.6196 73.8271 73.9261 74.0856 74.3670 74.5867 74.8796 75.1096 75.2072 75.5135 75.6609 75.8365 75.9748 76.2126 76.3789 76.4776 76.6095 76.8214 76.9886 77.1201 77.2917 77.4337 77.5347 77.6403 77.7464 77.8922 78.1778 78.3452 78.6793 78.9048 79.0049 79.0919 79.1090 79.2205 79.4430 79.5081 79.7060 79.8534 79.9155 80.0977 80.2083 80.3068 80.5519 80.6592 80.7586 80.7909 80.8902 81.1371 81.4686 81.6164 81.6397 81.7790 82.0448 82.0914 82.2409 82.4789 82.5598 82.7235 82.7524 83.0798 83.1955 83.3815 83.4120 83.5730 83.7603 83.8812 83.9149 84.1462 84.2706 84.3195 84.5266 84.6214 84.6614 84.7040 84.8533 84.9762 84.9998 85.2433 85.2856 85.3980 85.5316 85.7165 85.7590 85.9279 86.0228 86.2846 86.3928 86.3990 86.5606 86.6152 86.7456 86.7849 86.9056 87.0638 87.1380 87.3516 87.5589 87.6538 87.9408 88.0159 88.1324 88.2906 88.5349 88.6606 88.8191 88.8434 89.0219 89.2399 89.4157 89.6623 89.7318 89.7594 89.9456 90.0860 90.2601 90.3220 90.6180 90.6798 90.7958 91.2503 91.4252 91.4642 91.6033 91.8155 92.0139 92.0470 92.1576 92.3577 92.3931 92.5454 92.6612 92.7447 93.1552 93.1772 93.3699 93.4367 93.5017 93.6857 93.9295 93.9954 94.0783 94.2121 94.3218 94.5002 94.6064 94.6669 94.8869 94.9723 95.0086 95.1126 95.3581 95.4880 95.7000 95.9067 96.0640 96.1213 96.2839 96.4064 96.4385 96.5878 96.7056 96.8978 97.0064 97.2123 97.3498 97.5235 97.5962 97.9628 98.0232 98.1752 98.3955 98.6981 98.7449 98.8109 98.8841 99.1462 99.3160 99.3628 99.7454 99.7845 100.0352 100.3408 100.4245 100.4673 100.5056 100.5797 100.6284 100.8214 101.2084 101.3463 101.5231 101.7410 101.8349 101.9523 102.2948 102.3597 102.5883 102.7516 103.0331 103.1200 103.3461 103.5016 103.5833 103.6778 103.8236 103.9864 104.0824 104.3158 104.5189 104.7154 104.9225 105.1133 105.1797 105.2321 105.3355 105.5111 105.6181 105.7075 105.7592 106.1844 106.3280 106.4213 106.5806 106.7094 106.8727 107.0364 107.4615 107.5106 107.8876 107.9906 108.0953 108.3703 108.7753 108.8825 109.0632 109.1955 109.3725 109.7855 109.8636 109.9925 110.1076 110.2408 110.3118 110.4870 110.5559 110.7382 110.7811 110.9668 111.0773 111.4484 111.6484 111.9862 112.0269 112.1969 112.5666 112.6313 112.7746 112.8784 113.2127 113.3898 113.5318 113.6440 113.6770 113.9826 114.2175 114.2855 114.4032 114.5474 114.7424 114.9408 115.0620 115.0820 115.1692 115.4217 115.4684 115.5324 115.6570 115.6867 115.8319 115.9034 116.0283 116.0780 116.4646 116.5227 116.7198 116.8760 116.9442 117.0135 117.2471 117.2693 117.4108 117.5727 117.6717 117.8442 117.8930 118.1195 118.2791 118.3609 118.4598 118.5964 118.7562 118.8151 119.2457 119.4427 119.7750 119.8206 119.9569 120.2739 120.3879 120.6372 120.7501 120.8705 120.9199 121.1011 121.1843 121.2207 121.5054 121.7232 122.0655 122.3973 122.7739 122.9248 123.0353 123.2222 123.4555 123.6939 123.8655 124.1160 124.3232 124.4747 124.5525 124.7501 125.1253 125.5170 125.6622 125.7234 126.0490 126.3177 126.3712 126.7727 126.9192 127.3374 127.6474 128.3313 128.4109 128.6246 128.8099 128.9057 129.3188 129.4872 129.7189 129.7471 130.1367 130.3023 130.5484 130.7102 130.7935 130.8350 131.1829 131.3006 131.4322 131.5904 132.0204 132.1937 132.4555 132.6243 132.7086 132.9186 132.9923 133.1010 133.2725 133.4398 133.9031 133.9336 134.0335 134.3146 134.7234 134.8135 135.0280 135.2312 135.4121 135.6429 136.2448 136.7413 136.9496 137.5280 137.9251 138.0208 138.1509 138.2091 138.8569 139.1608 139.7863 140.1412 140.3146 140.8327 141.1633 141.3623 141.5458 142.2051 142.4655 142.5441 142.6744 142.8623 143.1019 143.5521 143.7410 143.8098 144.3508 144.6062 144.8411 144.9815 145.0550 145.2346 145.4384 145.5575 145.7456 146.0642 146.5648 146.9096 147.0195 147.1915 147.4085 147.5407 147.8504 147.8847 147.9988 148.1383 148.2971 148.5155 148.5731 148.7943 149.0301 149.1941 149.5440 149.7599 149.8019 149.8603 150.0696 150.3074 150.5298 150.7037 151.1002 151.4370 151.7613 152.0608 152.2199 152.4636 152.9492 153.5618 154.4532 154.4828 154.5754 154.9261 154.9989 155.6340 156.2330 156.5799 156.7051 156.8293 156.9806 157.0710 157.7740 157.9442 157.9470 158.1741 158.1908 158.3341 158.4449 158.6867 159.6378 159.7705 159.9460 160.1616 160.4874 160.9708 161.1285 162.4659 162.5528 164.0674 165.6735 167.3053 167.9764 168.3956 169.0563 170.0988 170.5695 171.3558 172.5068 178.4567 188.3836 617.3577 625.2098 627.5113 631.8404 633.3338 634.0614 635.6168 636.7397 637.3563 638.9816 639.9212 641.5032 643.4413 645.9788 646.0512 648.0323 649.1522 651.1706 651.4922 664.7733 666.1420 899.6429 -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 N C C 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 -0.175970 -0.088357 0.061341 -0.083798 -0.032308 -0.002174 -0.075785 -0.079518 -0.165595 -0.194140 -0.100417 -0.127433 -0.069706 -0.261415 -0.262731 -0.260630 -0.094573 -0.123016 -0.120112 -0.241927 -0.204555 0.258684 0.076756 0.130529 0.086853 0.068864 0.098247 0.104596 0.088982 0.074464 0.106682 0.106747 0.120532 0.105098 0.095180 0.084501 0.093797 0.095067 0.093952 0.083995 0.093679 0.096602 0.083971 0.116625 0.119243 0.121777 0.097397 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 N C C 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 7.1760 6.0884 5.9387 6.0838 6.0323 6.0022 6.0758 6.0795 6.1656 6.1941 6.1004 6.1274 6.0697 6.2614 6.2627 6.2606 6.0946 6.1230 6.1201 6.2419 6.2046 5.7413 0.9232 0.8695 0.9131 0.9311 0.9018 0.8954 0.9110 0.9255 0.8933 0.8933 0.8795 0.8949 0.9048 0.9155 0.9062 0.9049 0.9060 0.9160 0.9063 0.9034 0.9160 0.8834 0.8808 0.8782 0.9026 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1760 -0.0884 0.0613 -0.0838 -0.0323 -0.0022 -0.0758 -0.0795 -0.1656 -0.1941 -0.1004 -0.1274 -0.0697 -0.2614 -0.2627 -0.2606 -0.0946 -0.1230 -0.1201 -0.2419 -0.2046 0.2587 0.0768 0.1305 0.0869 0.0689 0.0982 0.1046 0.0890 0.0745 0.1067 0.1067 0.1205 0.1051 0.0952 0.0845 0.0938 0.0951 0.0940 0.0840 0.0937 0.0966 0.0840 0.1166 0.1192 0.1218 0.0974 2.8355 3.7560 3.5157 3.9338 3.9588 4.1275 3.9683 3.9337 3.9925 3.9677 3.9700 3.9941 3.9242 3.9034 3.9031 3.9029 3.8393 3.9857 3.9623 3.9747 4.0673 3.6769 1.0184 0.9907 0.9985 1.0127 1.0201 1.0564 1.0010 1.0023 0.9944 1.0138 1.0030 1.0142 1.0094 1.0064 1.0094 1.0095 1.0093 1.0068 1.0095 1.0090 1.0063 1.0206 1.0028 1.0007 1.0128 2.8355 3.7560 3.5157 3.9338 3.9588 4.1275 3.9683 3.9337 3.9925 3.9677 3.9700 3.9941 3.9242 3.9034 3.9031 3.9029 3.8393 3.9857 3.9623 3.9747 4.0673 3.6769 1.0184 0.9907 0.9985 1.0127 1.0201 1.0564 1.0010 1.0023 0.9944 1.0138 1.0030 1.0142 1.0094 1.0064 1.0094 1.0095 1.0093 1.0068 1.0095 1.0090 1.0063 1.0206 1.0028 1.0007 1.0128 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8519 0.9955 0.9629 0.8629 0.9767 1.0236 1.1574 1.5311 1.3521 1.2940 1.2466 1.2741 0.9646 0.9583 0.9643 1.3563 -0.2459 0.9592 0.9712 1.0072 1.3160 0.9641 1.6188 0.9361 0.9906 0.9806 0.9840 1.6013 0.9535 0.9786 1.5813 0.9587 0.9864 0.9920 0.9853 0.9864 0.9866 0.9926 0.9853 0.9860 0.9919 1.8909 0.9739 1.2911 0.9778 0.9760 2.7089 1.1646 0.9518 0 1 0 6 0 9 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.019847085 -870.045052981703 17.83482 -17.77716 0.05766 -15.38722 15.18570 -0.20152 -4.17364 4.08567 -0.08797 0.22732 0.57781