Orca 5.0.3 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 48 49 50 51 52 O O 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 H H H H H 1 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 3 3 3 3 3 284.22349999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName delta8_THC_92 HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 1133 ENuc 1964.4213001444 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 5.285e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.104 sec Total time needed 0.270 sec 8 8 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 1 1 1 1 1 284.22349999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3400 pal nprocs 8 284.22349999999983 AuxInfo=1/0/N:23,16,11,12,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -962.78472402 1964.42130014 -2927.20602417 -5214.22656233 2287.02053817 -1924.91798372 962.13325970 2.00067710 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 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -560.1362 -559.5896 -307.3712 -307.1649 -307.0845 -305.8052 -305.4624 -305.3908 -305.3375 -305.3002 -305.2779 -305.2475 -305.2154 -305.1977 -305.1796 -305.0711 -305.0395 -305.0385 -305.0256 -305.0227 -305.0202 -304.9648 -304.7865 -38.2817 -38.1438 -31.2894 -31.0185 -29.7203 -29.3227 -28.8266 -27.7583 -27.5230 -26.8096 -26.4957 -25.5848 -25.1723 -25.0074 -23.4285 -23.1365 -22.6378 -22.1328 -21.7519 -21.5022 -20.1857 -19.3535 -19.0332 -18.4163 -18.0357 -17.8189 -17.7279 -17.2017 -16.8163 -16.4963 -16.4595 -16.2538 -16.1378 -16.0339 -15.8814 -15.7631 -15.5718 -15.3374 -15.0508 -14.9112 -14.7226 -14.6742 -14.5201 -14.3495 -14.2188 -14.1780 -13.8730 -13.6582 -13.6374 -13.4700 -13.3269 -13.2800 -13.1737 -12.6792 -12.6235 -12.3524 -12.2728 -11.9483 -11.6158 -11.3135 -8.9933 -8.3777 -8.1481 3.4584 3.7073 3.7791 3.8643 4.1318 4.1757 4.2977 4.4610 4.5459 4.5966 4.8668 4.9017 5.0764 5.3326 5.4973 5.5867 5.6131 5.7491 5.9196 6.0598 6.1447 6.2513 6.2897 6.3788 6.4074 6.6794 6.9381 7.0031 7.0822 7.1595 7.3049 7.5152 7.6447 7.7358 7.8579 7.8794 7.9107 8.0799 8.3056 8.4978 8.6655 8.7444 8.9579 9.0141 9.0743 9.3555 9.4296 9.4467 9.6101 9.7245 9.9075 10.0468 10.2360 10.4704 10.5623 10.7665 10.9135 10.9844 11.1173 11.2579 11.4259 11.5058 11.5588 11.6871 11.7189 12.0584 12.0856 12.1937 12.2945 12.5704 12.6044 12.7170 13.0421 13.1006 13.1150 13.2814 13.5186 13.5967 13.6299 13.8590 13.9391 13.9779 14.0987 14.1575 14.3999 14.4288 14.6205 14.6465 14.7970 14.9164 14.9708 15.1180 15.2704 15.3573 15.5329 15.6338 15.7119 15.8087 15.8536 15.9474 16.0882 16.1181 16.3207 16.3530 16.3987 16.5257 16.6157 16.6914 16.7764 16.9600 17.0213 17.0426 17.0987 17.1730 17.3763 17.4522 17.4981 17.5638 17.7070 17.7580 17.8364 17.8742 18.0311 18.1120 18.2529 18.3917 18.4350 18.4731 18.6067 18.7720 18.8461 18.9016 19.0168 19.1597 19.2876 19.5036 19.6825 19.9414 20.1196 20.2845 20.3226 20.4120 20.7088 20.7368 20.9199 21.0478 21.1183 21.2306 21.5082 21.5799 21.8182 21.8715 22.0156 22.3485 22.5081 22.6342 22.8272 22.8735 23.0944 23.3621 23.4808 23.6742 23.7273 24.0564 24.1901 24.3000 24.4012 24.5265 24.7660 24.8323 24.9896 25.1859 25.2030 25.3749 25.7288 25.7696 25.9052 25.9356 26.0587 26.3107 26.4366 26.5167 26.7273 26.8014 26.9047 26.9614 27.1687 27.1812 27.3462 27.5846 27.8282 27.8905 28.0962 28.3707 28.4630 28.6374 28.7655 28.8662 28.9957 29.1556 29.4811 29.7228 29.8648 29.9136 30.1552 30.1686 30.2348 30.3971 30.7215 30.8701 30.9346 31.1138 31.3560 31.3926 31.5124 31.8054 32.0267 32.1042 32.2749 32.4512 32.5855 32.6917 32.8902 32.9368 33.2107 33.3104 33.3192 33.4757 33.5280 33.7185 33.7970 33.8557 34.0104 34.1074 34.2713 34.5508 34.5814 34.6829 34.7882 34.9112 35.1167 35.2366 35.3048 35.5357 35.5509 35.7681 35.8172 35.8836 36.0278 36.4114 36.4285 36.5357 36.6552 36.9168 37.1594 37.2224 37.3067 37.4271 37.6328 37.7416 37.9645 38.1816 38.2971 38.3226 38.5182 38.6343 38.7154 38.9873 39.1588 39.2085 39.4098 39.6065 39.7097 39.8645 40.0558 40.1883 40.3108 40.3488 40.4814 40.7770 40.8690 40.9099 41.0755 41.1510 41.4041 41.5330 41.7355 41.9646 42.0900 42.1360 42.2493 42.4450 42.5579 42.8567 42.9057 43.0508 43.3221 43.3552 43.5772 43.7209 43.9588 44.0749 44.1678 44.2687 44.3796 44.6317 44.6707 44.7703 44.8512 44.9817 45.1230 45.2703 45.3197 45.4752 45.6738 45.8242 45.8773 46.0316 46.2092 46.2540 46.3056 46.4246 46.5061 46.6736 46.8599 46.9169 47.0147 47.2018 47.2407 47.3756 47.5120 47.6036 47.8643 48.0376 48.0953 48.2074 48.2685 48.3687 48.5930 48.7572 48.8786 49.0217 49.0706 49.2394 49.3192 49.5498 49.6081 49.7727 49.9719 50.0021 50.1937 50.2675 50.5126 50.7446 50.8324 51.0571 51.1411 51.4446 51.5271 51.6941 51.8904 51.9648 52.0535 52.3024 52.5148 52.6805 52.8018 53.1288 53.2679 53.4803 53.6958 53.9093 54.1253 54.1962 54.4657 54.5965 54.9168 55.0047 55.4855 55.5872 55.8781 56.2189 56.3121 56.5635 56.6448 56.8832 57.3454 57.8809 58.1860 58.4205 58.5798 58.9281 59.6293 59.8360 60.0274 60.3345 60.6619 61.1410 61.4568 61.5378 61.8964 62.0533 62.3426 62.8095 63.1396 63.4542 63.5846 63.8519 64.1739 64.3678 64.6260 64.8393 65.2126 65.6206 65.6703 65.8348 66.0264 66.1640 66.6944 66.7880 67.0887 67.1850 67.3953 67.4819 67.7176 68.0998 68.1809 68.4340 68.6561 69.0791 69.3845 69.6279 69.9373 70.0494 70.7289 71.0012 71.0747 71.3840 71.8275 71.9837 72.2313 72.3677 73.0405 73.6977 73.8501 74.1173 74.4981 74.6567 75.2147 75.2795 75.7449 76.0593 76.4126 76.5661 77.0369 77.0688 77.1278 77.2807 77.5354 77.7449 77.8581 77.9483 78.1020 78.4868 78.5606 78.7435 79.0463 79.1709 79.3739 79.4826 79.7529 79.9712 80.1392 80.2774 80.4551 80.7154 80.8314 81.1330 81.2897 81.7746 81.9460 82.0699 82.3357 82.5983 82.9141 83.1107 83.1874 83.2369 83.3611 83.6974 83.8932 84.2709 84.3620 84.5327 84.7117 84.8075 84.9306 85.1232 85.2134 85.2927 85.4121 85.4651 85.6357 85.9696 86.0489 86.2062 86.3655 86.4004 86.5642 86.6060 86.6842 86.8576 86.9054 87.1176 87.3144 87.5295 87.6131 87.6860 87.8233 87.9076 88.0284 88.2682 88.6292 88.7552 88.8216 88.9191 88.9613 89.2002 89.4623 89.5722 89.6476 89.8725 89.9891 90.0760 90.2468 90.3901 90.4532 90.5754 90.6223 90.8115 90.9811 91.0551 91.2495 91.3116 91.5180 91.6094 91.6792 91.8422 91.9772 92.0402 92.2193 92.3654 92.4290 92.6538 92.7752 92.8503 92.8886 93.0268 93.1409 93.2349 93.3248 93.4532 93.5595 93.9431 94.1859 94.2403 94.3497 94.4478 94.5224 94.5553 94.7956 94.8896 94.9868 95.1344 95.3144 95.5041 95.5551 95.6656 95.7660 95.8897 96.1071 96.1554 96.2351 96.2939 96.3587 96.4768 96.5442 96.7469 96.8266 97.1233 97.1928 97.3226 97.3672 97.7073 97.7900 97.8660 97.9894 98.2116 98.3072 98.3365 98.4937 98.5513 98.7229 98.8714 99.2575 99.4081 99.4864 99.5387 99.5800 99.6805 99.8890 100.2037 100.3562 100.4593 100.5923 100.8014 100.9937 101.1130 101.2909 101.5651 101.6307 101.7301 101.9343 102.1109 102.2580 102.3295 102.4392 102.5685 102.8449 102.9168 103.0094 103.0634 103.1919 103.4215 103.5655 103.6384 103.8609 104.0650 104.1511 104.1979 104.2649 104.4557 104.5166 104.6646 104.7853 104.9535 105.1726 105.3110 105.5396 105.6674 105.7281 105.8635 105.9288 106.0688 106.2675 106.4077 106.5328 106.6023 106.7032 106.7925 107.1524 107.2014 107.3630 107.5570 107.5951 107.7055 107.8536 107.9445 108.1654 108.2181 108.4033 108.4896 108.7020 108.9632 109.0428 109.1959 109.4181 109.5586 109.7832 110.1070 110.1475 110.3763 110.4324 110.5532 110.7429 110.8863 111.0217 111.3407 111.3917 111.6116 111.8211 111.8759 112.0542 112.1877 112.4881 112.5932 112.8866 112.9336 113.3290 113.3905 113.6590 113.7985 113.8991 114.0103 114.0551 114.2103 114.3007 114.4748 114.5900 114.8439 115.0445 115.0917 115.2934 115.4262 115.4557 115.6013 115.7111 115.9854 116.1564 116.2400 116.2780 116.4099 116.5906 116.7560 116.9220 116.9801 117.0879 117.2286 117.2576 117.5528 117.6715 117.8092 117.9725 118.0008 118.2387 118.3407 118.4378 118.6502 118.7572 118.8602 118.9897 119.0519 119.1663 119.3646 119.5024 119.5348 119.6143 119.7378 119.9896 120.0377 120.1541 120.2084 120.4133 120.5388 120.6171 120.7750 120.8353 121.0179 121.0245 121.1807 121.4465 121.4863 121.5354 121.6666 121.8508 121.8957 122.0203 122.2479 122.3753 122.4006 122.4573 122.7679 123.1110 123.2674 123.3085 123.4590 123.5557 123.7385 124.0250 124.0903 124.1568 124.3489 124.5033 124.6120 124.6539 124.9740 125.0502 125.1076 125.3122 125.3582 125.6101 125.6962 126.0377 126.1760 126.3335 126.4509 126.5537 126.6501 126.8856 127.0141 127.0402 127.3234 127.4522 127.5655 127.6856 127.8294 127.9818 128.0857 128.3135 128.5329 128.6411 128.7963 128.9689 129.3049 129.4549 129.5236 129.7626 129.8769 130.2371 130.3336 130.6411 130.7809 131.0636 131.2518 131.3758 131.6537 132.0884 132.2499 132.3877 132.4798 132.6402 132.8870 133.0678 133.1762 133.4091 133.5475 133.9320 134.0319 134.2677 134.3194 134.5325 134.6616 134.7982 135.1661 135.3393 135.5063 135.7144 135.9466 136.3799 136.4739 136.6362 136.7920 137.0672 137.1816 137.4779 137.7974 137.9517 138.0906 138.2819 138.3510 138.8135 138.9052 139.2948 139.3567 139.4622 139.7245 139.9103 140.2244 140.2971 140.4897 140.7680 140.9979 141.1729 141.3944 141.4974 141.6696 141.8421 142.1834 142.2905 142.4117 142.8264 142.9926 143.1751 143.3544 143.7419 143.7892 143.9982 144.2409 144.3327 144.4282 145.0290 145.3099 145.4729 145.8106 146.0595 146.2776 146.6411 146.8429 147.0436 147.2962 147.3756 147.6209 148.0083 148.3663 148.5377 148.9750 149.2696 149.5444 149.7347 149.8328 150.0540 150.1565 150.5625 150.7412 150.9219 151.3008 151.4478 152.0294 152.2065 152.3886 152.5495 152.8270 152.8735 152.9839 153.2928 153.4293 153.5975 153.8520 154.1895 154.7330 154.7906 155.0873 155.2341 155.4075 155.5033 155.6261 155.7917 156.2259 156.3608 156.4303 156.7068 156.8113 157.0475 157.2159 157.5679 157.9551 158.1945 158.3056 158.4187 158.5632 158.8401 159.1559 159.2963 159.3666 159.8379 159.9911 160.1932 160.3336 160.8485 160.9231 160.9975 161.0933 161.1180 161.3074 161.4562 161.7212 162.0081 162.0654 162.3148 162.3713 162.5522 162.9791 163.1914 163.5586 163.6888 164.3298 164.6548 164.7941 165.2572 165.4376 165.6164 165.7243 165.9860 166.0840 166.3580 166.6164 166.7921 166.8695 166.9568 167.4112 167.7156 168.0554 168.1354 168.3260 168.6949 168.7891 169.6959 169.8391 170.5305 171.0058 171.5495 172.1300 172.9770 173.7673 175.9615 177.6729 179.7342 182.7577 183.5552 189.6201 190.5419 193.8360 196.3809 198.2670 199.2042 200.5285 202.1055 203.3729 207.4646 207.7532 216.6575 217.6311 220.4719 221.0729 646.4542 646.8300 654.2110 659.1998 661.8430 663.2058 664.3159 665.3949 666.5564 666.9585 668.0418 669.3301 670.0097 670.5464 671.4084 672.0634 673.5392 676.0123 676.9764 679.5149 683.9121 1245.5791 1259.4004 -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 48 49 50 51 52 O O 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 H H H H H -0.414572 -0.403406 -0.100431 0.300969 0.568252 -0.135625 -0.173530 -0.208056 -0.013769 0.331132 -0.329525 -0.258598 -0.154194 0.156864 -0.331091 -0.215079 0.122200 -0.197395 -0.118434 -0.018535 -0.097769 -0.015536 -0.201746 0.072299 0.060114 0.065979 0.051395 0.085067 0.062027 0.082280 0.079551 0.066805 0.077552 0.073105 0.057089 0.059734 0.084608 0.064941 0.062884 0.062364 0.045382 0.062348 0.061334 0.045810 0.028789 0.208882 0.035712 0.033956 0.029043 0.027969 0.049490 0.061565 0.049799 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 O O 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 H H H H H 0.255771 0.318303 -0.045872 -0.039484 -0.213538 -0.009641 0.009665 -0.070778 -0.079711 -0.158379 0.039226 0.033510 -0.021151 -0.147185 -0.026499 0.023604 -0.052897 -0.051540 -0.000403 -0.021829 -0.023999 -0.033644 0.010077 0.040316 0.033345 0.018406 0.017825 0.019281 0.023585 0.014471 0.014401 0.009360 0.013944 0.014200 0.010640 0.005674 0.017635 0.011607 0.010922 0.012392 0.004605 0.024719 0.023941 0.015300 0.011385 -0.116612 0.012831 0.012817 0.009442 0.008875 0.004092 0.002773 0.004222 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 O O 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 H H H H H 8.4146 8.4034 6.1004 5.6990 5.4317 6.1356 6.1735 6.2081 6.0138 5.6689 6.3295 6.2586 6.1542 5.8431 6.3311 6.2151 5.8778 6.1974 6.1184 6.0185 6.0978 6.0155 6.2017 0.9277 0.9399 0.9340 0.9486 0.9149 0.9380 0.9177 0.9204 0.9332 0.9224 0.9269 0.9429 0.9403 0.9154 0.9351 0.9371 0.9376 0.9546 0.9377 0.9387 0.9542 0.9712 0.7911 0.9643 0.9660 0.9710 0.9720 0.9505 0.9384 0.9502 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 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 1.0000 1.0000 1.0000 1.0000 -0.4146 -0.4034 -0.1004 0.3010 0.5683 -0.1356 -0.1735 -0.2081 -0.0138 0.3311 -0.3295 -0.2586 -0.1542 0.1569 -0.3311 -0.2151 0.1222 -0.1974 -0.1184 -0.0185 -0.0978 -0.0155 -0.2017 0.0723 0.0601 0.0660 0.0514 0.0851 0.0620 0.0823 0.0796 0.0668 0.0776 0.0731 0.0571 0.0597 0.0846 0.0649 0.0629 0.0624 0.0454 0.0623 0.0613 0.0458 0.0288 0.2089 0.0357 0.0340 0.0290 0.0280 0.0495 0.0616 0.0498 1.9655 2.0247 4.0962 3.6487 3.5418 3.9694 3.9362 3.4960 3.7137 3.9200 4.0193 3.9272 3.8644 3.9331 4.1022 3.9806 3.8205 3.8247 3.8578 3.8437 3.9007 3.8610 3.9704 1.0207 1.0114 1.0060 1.0079 1.0257 1.0129 0.9989 1.0117 1.0058 1.0150 1.0099 1.0040 1.0160 1.0286 1.0037 0.9991 0.9985 1.0268 1.0065 1.0040 1.0180 1.0142 1.0289 1.0149 1.0157 1.0140 1.0132 1.0046 1.0064 1.0047 1.9655 2.0247 4.0962 3.6487 3.5418 3.9694 3.9362 3.4960 3.7137 3.9200 4.0193 3.9272 3.8644 3.9331 4.1022 3.9806 3.8205 3.8247 3.8578 3.8437 3.9007 3.8610 3.9704 1.0207 1.0114 1.0060 1.0079 1.0257 1.0129 0.9989 1.0117 1.0058 1.0150 1.0099 1.0040 1.0160 1.0286 1.0037 0.9991 0.9985 1.0268 1.0065 1.0040 1.0180 1.0142 1.0289 1.0149 1.0157 1.0140 1.0132 1.0046 1.0064 1.0047 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8193 1.0641 1.0550 0.9944 0.9977 0.9902 0.9205 1.0121 0.8903 0.8053 0.9967 0.9036 0.8805 0.9763 1.0320 1.0170 0.9455 1.0398 1.0226 1.2778 1.3577 1.9156 0.9574 1.5082 1.0024 1.0154 1.0088 1.0126 1.0152 1.0137 1.0079 1.4873 1.4730 0.9638 1.0137 1.0145 1.0036 1.3825 0.9369 0.9694 0.9393 1.0388 1.0033 0.9389 1.0134 1.0198 0.9485 1.0233 1.0196 0.9391 1.0168 1.0175 1.0085 1.0154 1.0085 0 4 0 9 1 13 1 45 2 3 2 4 2 5 2 23 3 6 3 7 3 24 4 10 4 11 5 12 5 25 5 26 6 8 6 27 6 28 7 9 7 13 8 12 8 15 9 14 10 29 10 30 10 31 11 32 11 33 11 34 12 35 13 17 14 16 14 36 15 37 15 38 15 39 16 17 16 18 17 40 18 19 18 41 18 42 19 20 19 43 19 44 20 21 20 46 20 47 21 22 21 48 21 49 22 50 22 51 22 52 -962.784724023 -966.883606380 0.009778245 DLPNO BASED -0.177118883 -4.276001240 -966.883606380 -967.060725263 -967.060725262964 15.72339 -15.42146 0.30194 1.18270 -0.93898 0.24372 1.29391 -1.65513 -0.36122 0.53014 1.34750