Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S S P P O O O O 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 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 362.3014219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:14.4,15.4,16.1,17.1/rA:41nSSS1S1P4P4OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;s1s2;s7;s8;s9;s10;s12;s13;s14;s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.9431,1.2441,.8734;.9099,-1.2051,.9291;-3.0904,-1.4105,.8972;2.8449,1.5666,1.3146;-2.3501,.0509,-.1115;2.3572,.1018,.1686;-3.3903,1.1592,-.6238;-1.5794,-.3088,-1.458;3.5069,-.9481,-.2099;1.8118,.4622,-1.2829;-.0995,-.0237,1.8571;-4.5926,1.4725,.0904;-1.9614,-1.4142,-2.2911;4.3866,-1.4711,.791;1.9549,1.7588,-1.8782;-4.3448,2.2566,1.3597;-.953,-2.5301,-2.1649;5.5221,-2.1824,.0962;.8817,1.9188,-2.9257;.5272,.521,2.563;-.8359,-.6155,2.4012;-5.1871,2.0539,-.6132;-5.134,.5495,.3105;-2.9623,-1.7678,-2.0314;-1.9985,-1.0226,-3.3082;4.7603,-.6547,1.4142;3.8327,-2.1575,1.4379;1.8675,2.5294,-1.1103;2.9519,1.8373,-2.3184;-5.3019,2.5637,1.7823;-3.8285,1.6583,2.1095;-3.7566,3.1541,1.1706;-1.1943,-3.3249,-2.8719;.0545,-2.1737,-2.3778;-.9629,-2.9504,-1.1604;6.0929,-1.4978,-.5302;6.1993,-2.6008,.8409;5.1605,-3.0002,-.5262;.9857,2.894,-3.4018;.9605,1.1571,-3.7008;-.1097,1.8573,-2.4799; 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 1185 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 963 ENuc 2754.4404830041 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 2.342e-04 Time for diagonalization 0.288 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.138 sec Total time needed 0.433 sec 16 16 16 16 15 15 8 8 8 8 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 1 362.3014219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:14.4,15.4,16.1,17.1/rA:41nSSS1S1P4P4OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;s1s2;s7;s8;s9;s10;s12;s13;s14;s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.9431,1.2441,.8734;.9099,-1.2051,.9291;-3.0904,-1.4105,.8972;2.8449,1.5666,1.3146;-2.3501,.0509,-.1115;2.3572,.1018,.1686;-3.3903,1.1592,-.6238;-1.5794,-.3088,-1.458;3.5069,-.9481,-.2099;1.8118,.4622,-1.2829;-.0995,-.0237,1.8571;-4.5926,1.4725,.0904;-1.9614,-1.4142,-2.2911;4.3866,-1.4711,.791;1.9549,1.7588,-1.8782;-4.3448,2.2566,1.3597;-.953,-2.5301,-2.1649;5.5221,-2.1824,.0962;.8817,1.9188,-2.9257;.5272,.521,2.563;-.8359,-.6155,2.4012;-5.1871,2.0539,-.6132;-5.134,.5495,.3105;-2.9623,-1.7678,-2.0314;-1.9985,-1.0226,-3.3082;4.7603,-.6547,1.4142;3.8327,-2.1575,1.4379;1.8675,2.5294,-1.1103;2.9519,1.8373,-2.3184;-5.3019,2.5637,1.7823;-3.8285,1.6583,2.1095;-3.7566,3.1541,1.1706;-1.1943,-3.3249,-2.8719;.0545,-2.1737,-2.3778;-.9629,-2.9504,-1.1604;6.0929,-1.4978,-.5302;6.1993,-2.6008,.8409;5.1605,-3.0002,-.5262;.9857,2.894,-3.4018;.9605,1.1571,-3.7008;-.1097,1.8573,-2.4799; 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 4 362.3014219999999 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:14.4,15.4,16.1,17.1/rA:41nSSS1S1P4P4OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;s1s2;s7;s8;s9;s10;s12;s13;s14;s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-.9431,1.2441,.8734;.9099,-1.2051,.9291;-3.0904,-1.4105,.8972;2.8449,1.5666,1.3146;-2.3501,.0509,-.1115;2.3572,.1018,.1686;-3.3903,1.1592,-.6238;-1.5794,-.3088,-1.458;3.5069,-.9481,-.2099;1.8118,.4622,-1.2829;-.0995,-.0237,1.8571;-4.5926,1.4725,.0904;-1.9614,-1.4142,-2.2911;4.3866,-1.4711,.791;1.9549,1.7588,-1.8782;-4.3448,2.2566,1.3597;-.953,-2.5301,-2.1649;5.5221,-2.1824,.0962;.8817,1.9188,-2.9257;.5272,.521,2.563;-.8359,-.6155,2.4012;-5.1871,2.0539,-.6132;-5.134,.5495,.3105;-2.9623,-1.7678,-2.0314;-1.9985,-1.0226,-3.3082;4.7603,-.6547,1.4142;3.8327,-2.1575,1.4379;1.8675,2.5294,-1.1103;2.9519,1.8373,-2.3184;-5.3019,2.5637,1.7823;-3.8285,1.6583,2.1095;-3.7566,3.1541,1.1706;-1.1943,-3.3249,-2.8719;.0545,-2.1737,-2.3778;-.9629,-2.9504,-1.1604;6.0929,-1.4978,-.5302;6.1993,-2.6008,.8409;5.1605,-3.0002,-.5262;.9857,2.894,-3.4018;.9605,1.1571,-3.7008;-.1097,1.8573,-2.4799; -2932.90511831 2754.44048300 -5687.34560131 -9531.29602450 3843.95042319 -5858.72427847 2925.81916017 2.00242187 101.000114798058 101.000114798058 202.000229596115 -173.640437685450 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.8331 -2420.7743 -2419.3235 -2419.2827 -2103.0277 -2102.9808 -524.4071 -524.3688 -524.3133 -524.2896 -281.6141 -281.4048 -281.3729 -281.3553 -281.2640 -279.5928 -279.5189 -279.3976 -279.3452 -219.3769 -219.3220 -217.9060 -217.8659 -184.3054 -184.2592 -163.6859 -163.6308 -163.6013 -163.5454 -163.4577 -163.4036 -162.2132 -162.1723 -162.0588 -162.0546 -162.0195 -162.0138 -134.0405 -134.0273 -133.9965 -133.9915 -133.9842 -133.9498 -32.6529 -32.6328 -31.5855 -31.5637 -25.9768 -24.8415 -24.4711 -23.9097 -23.8834 -23.4744 -22.8438 -22.3918 -21.1679 -20.7918 -20.3406 -20.1329 -19.8721 -18.2863 -18.0942 -17.2646 -17.0468 -16.6117 -16.2118 -16.1642 -16.0094 -15.7589 -15.4122 -15.0442 -14.9288 -14.7486 -14.4836 -14.1819 -14.0944 -13.7490 -13.5461 -13.5287 -13.3810 -13.2303 -13.1152 -13.0549 -12.9547 -12.8131 -12.4127 -12.0685 -11.9180 -11.8521 -11.6484 -11.5175 -11.3730 -11.1073 -10.9401 -10.6855 -9.9489 -9.5492 -9.3979 -9.1946 -8.9990 -8.9228 1.4883 2.1253 2.5882 2.7184 2.9813 3.0624 3.3178 3.4262 3.4888 3.6228 3.7163 4.0261 4.1064 4.1993 4.3751 4.4772 4.6042 4.6946 4.8737 4.9800 5.0385 5.1239 5.1627 5.2554 5.3356 5.4197 5.5462 5.5519 5.7155 5.7560 5.8339 5.9442 5.9534 6.0440 6.3045 6.4296 6.7008 6.8651 6.8935 6.9603 7.1396 7.2592 7.3247 7.5430 7.7706 7.8674 7.9254 8.1541 8.2997 8.3359 8.5021 8.5369 8.5690 8.7528 8.7957 8.9708 9.1246 9.2133 9.3789 9.4354 9.7459 9.8154 9.8987 10.0925 10.1677 10.6238 10.8880 11.0165 11.1251 11.1695 11.4378 11.5452 11.7314 11.8553 12.0703 12.2528 12.3634 12.4308 12.6018 12.6324 12.6978 13.0628 13.0911 13.2342 13.2995 13.4114 13.4638 13.4987 13.6287 13.6673 13.7833 13.8670 13.8910 14.0267 14.0660 14.1808 14.2333 14.2723 14.3445 14.4308 14.5315 14.5929 14.6786 14.7454 15.0081 15.0438 15.0897 15.1832 15.2679 15.3695 15.4213 15.5513 15.6415 15.7727 15.8385 15.9404 16.1929 16.2940 16.4644 16.5781 16.7744 16.9920 17.2094 17.2768 17.5099 17.6425 17.6723 17.9134 18.0392 18.3082 18.3567 18.4728 18.6061 18.8855 19.1908 19.3191 19.4620 19.6631 19.8606 20.0451 20.1173 20.3957 20.5331 20.6422 20.6751 20.8173 21.1835 21.2590 21.4834 21.7805 21.8249 22.1424 22.1686 22.4521 22.5165 22.8470 23.2609 23.3786 23.4164 23.5984 23.8280 23.8758 24.1505 24.4133 24.5551 24.7813 25.0156 25.1441 25.3292 25.3704 25.4822 25.5549 25.7482 25.9368 26.0771 26.2393 26.3579 26.5310 26.8678 26.9747 27.0327 27.1662 27.2716 27.3968 27.7008 27.8217 27.9245 27.9349 27.9828 28.1702 28.3337 28.5125 28.9752 29.0432 29.1671 29.2965 29.4264 29.4732 29.7939 29.9787 30.0769 30.2834 30.4669 30.7553 30.8552 30.8809 31.0889 31.2344 31.4543 31.5831 31.7179 31.7933 31.9612 32.0391 32.2431 32.6059 32.7381 32.9783 33.0030 33.0374 33.3334 33.3694 33.6035 33.7226 33.9991 34.0674 34.1606 34.2817 34.4398 34.5152 34.7064 34.9480 35.1045 35.2411 35.4151 35.6098 35.6968 35.9469 36.1953 36.3131 36.8400 37.0414 37.1921 37.6825 37.8420 37.9990 38.1401 38.7185 38.7947 38.8984 39.2148 39.4224 39.7460 39.8844 39.9332 40.1609 40.1912 40.3994 40.4923 40.6537 40.7244 40.8336 40.8823 40.9234 41.1478 41.1913 41.3612 41.4987 41.5113 41.6491 41.7541 41.9113 41.9929 42.0630 42.0900 42.2697 42.3795 42.4490 42.5501 42.7425 42.8824 42.9416 43.1740 43.2246 43.2792 43.5635 43.6445 43.8976 43.9486 44.1409 44.1496 44.2584 44.4773 44.5374 44.7902 44.8850 44.8993 45.0118 45.1438 45.2022 45.3887 45.5032 45.5573 45.6211 45.8544 45.8719 45.9107 46.0736 46.3516 46.5548 46.7279 46.8449 46.9600 47.0498 47.1367 47.3118 47.3962 47.5324 47.7152 47.9364 48.1022 48.2167 48.4127 48.6024 48.8101 48.9447 49.1599 49.3929 49.6927 50.0246 50.1298 50.5901 50.9357 51.0401 51.3581 51.4660 51.5277 51.7487 51.8247 52.0691 52.4914 52.7849 53.0445 53.1779 53.3037 53.6947 53.9132 53.9577 54.4319 54.7358 55.1366 55.3281 55.7174 55.7915 55.9126 56.1524 56.3389 56.4638 56.6133 56.7846 57.1184 57.3623 57.5358 57.6251 58.0160 58.2928 58.4237 58.5477 58.8346 59.0392 59.2048 59.4577 59.6408 60.0942 60.1112 60.2088 60.3849 60.7240 60.8556 61.0580 61.1649 61.5487 61.7824 62.1587 62.2520 62.6217 62.7797 62.9262 63.4579 63.6972 63.9485 64.2810 64.6981 64.8327 65.2487 65.3413 65.5316 65.7386 66.1209 66.5697 66.6578 67.1092 67.2738 67.4179 67.7178 67.9026 67.9651 68.1802 68.5977 69.2993 69.9228 70.1811 70.4639 70.5234 70.5581 70.7268 71.1107 71.1283 71.4896 71.6230 71.9979 72.2130 72.3549 72.4613 72.5988 72.7582 73.0773 73.1814 73.4398 73.5671 74.0196 74.2666 74.4260 74.6688 75.0253 75.3814 75.5755 75.8800 76.0949 76.6271 76.8744 77.1011 77.3960 77.9047 78.0813 78.2249 78.4893 78.6426 78.6884 79.0813 79.2347 79.3295 79.7022 80.0072 80.2647 80.4550 80.6332 80.8087 80.9331 80.9958 81.0217 81.1710 81.4590 81.6560 81.7847 82.4125 82.4740 82.6497 82.9538 83.1291 83.2892 83.5341 83.6646 83.8725 83.9824 84.1363 84.3213 84.4332 84.7054 84.7929 85.0915 85.3521 85.4050 85.6489 85.7021 85.8516 86.0272 86.0631 86.4026 86.4915 86.5363 86.8399 87.0626 87.2551 87.4937 87.5401 87.6280 87.8032 88.0952 88.3949 88.7140 88.7600 89.0225 89.2164 89.3024 89.4244 89.4921 89.6800 89.8580 89.9643 90.4137 90.4646 90.8014 90.9142 91.3308 91.5199 91.5586 91.9311 92.0404 92.2037 93.0082 93.2843 93.5388 93.7112 94.1738 94.4303 94.5828 94.8046 94.9717 95.4485 96.9159 97.0115 97.1982 97.4110 97.5796 97.6821 97.8805 97.9449 98.2077 98.5810 98.5937 98.8400 99.1442 99.3763 99.6377 99.6395 100.0733 100.3462 100.4659 100.6442 100.7640 100.8195 101.1340 101.2308 101.3534 101.4612 101.5730 101.6164 101.8697 102.1069 102.1956 102.5618 102.7404 102.9968 103.1213 103.7543 104.0506 104.3360 104.8695 104.9429 105.2704 105.3839 105.6252 105.8795 105.9798 106.0499 106.3476 106.5497 106.8229 106.9975 107.0443 107.2852 107.4686 107.6852 107.9368 108.1818 108.7268 108.7571 108.8208 108.9762 109.4422 109.8170 109.8841 109.9492 110.2222 110.4649 110.7650 110.8055 110.9331 111.1594 111.3578 111.5774 111.7056 112.1006 112.5389 112.8221 113.0973 113.2007 113.2952 113.3856 113.4078 113.7007 113.8048 113.9585 114.0789 114.1617 114.3179 114.3397 114.5269 114.7628 114.8366 115.0924 115.1464 115.2963 115.4034 115.6280 116.7650 117.2259 117.4434 117.9082 118.1591 118.4672 118.5524 118.7778 118.9323 119.2695 119.3991 119.6740 120.0290 120.9624 121.0031 121.3024 121.3519 121.5953 122.0480 122.2462 122.3521 122.5515 122.6974 122.9486 123.2463 125.8690 125.9717 126.2252 126.4416 126.5854 126.9623 127.1941 127.3154 128.0330 128.1953 128.3455 128.7078 129.1184 129.4477 129.4845 130.1421 130.4373 130.5407 131.3897 132.7973 132.9481 133.1353 133.2680 133.3128 133.5635 133.6487 133.7313 133.9961 134.0279 134.3551 134.4950 134.6329 134.6886 134.7896 135.0182 135.9137 136.1834 136.2721 136.3016 137.5301 137.9963 138.1140 138.3669 138.4914 141.2387 141.5491 142.1083 142.7271 142.9952 143.0965 143.2739 143.3956 143.4448 143.5220 143.6087 143.6978 143.9579 144.5278 144.6128 144.7010 144.8880 145.2493 146.9218 147.2191 147.3659 147.5061 147.6157 147.7888 147.8573 147.9552 148.0265 148.0804 148.1679 148.2296 148.3508 148.4858 148.6245 148.7446 148.9332 149.7851 149.9075 150.0947 150.3052 150.4544 150.5011 150.6049 150.6515 150.8848 151.3506 151.9303 152.2217 152.8111 153.1214 153.4541 153.9659 154.3555 154.6342 154.6659 154.7440 155.1164 155.6271 155.9760 156.0935 156.2365 156.3851 156.5868 156.7035 156.7644 157.5969 157.8383 157.9927 158.3644 160.4640 161.2294 161.3530 161.9809 162.2573 163.2235 163.3609 163.9315 166.0514 166.6155 167.0575 167.1496 168.2271 168.6085 169.5941 169.8519 170.5983 171.4506 172.8169 173.9284 179.4918 179.7320 181.8928 183.0134 183.2746 183.4241 183.7028 184.6036 185.4075 186.4463 187.0687 187.3243 187.3521 187.5204 187.6898 188.1462 188.3057 188.8210 188.9920 189.3129 189.6700 189.8753 190.1872 190.3469 190.8345 191.4396 191.6372 191.7620 192.0761 192.3899 192.7484 193.1373 195.2370 195.3167 196.7408 197.3469 197.6108 197.8630 199.4392 201.0676 201.6268 201.8650 210.8762 211.5050 219.1932 219.6645 231.0468 231.4523 247.1396 247.4667 247.8480 248.5495 248.8059 250.3891 254.8531 256.9109 258.9547 259.4042 260.3880 261.8023 432.5150 432.9392 521.0757 522.3622 531.4689 532.4971 628.2913 636.1590 636.2790 636.6360 636.9269 646.0214 646.3372 646.6835 646.7546 1203.0808 1203.6034 1203.9843 1204.1167 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 S S S S P P O O O O 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 -0.125323 -0.138491 -0.404217 -0.406665 0.610019 0.626820 -0.334841 -0.296558 -0.325961 -0.297380 -0.132475 0.020768 0.027500 0.018129 0.010902 -0.242936 -0.235606 -0.228309 -0.225502 0.160929 0.156822 0.095101 0.091919 0.085558 0.093021 0.093668 0.087706 0.097998 0.101368 0.087740 0.086245 0.089859 0.086792 0.087201 0.085156 0.084441 0.076207 0.085392 0.084492 0.080410 0.082102 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 S S S S P P O O O O 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 16.1253 16.1385 16.4042 16.4067 14.3900 14.3732 8.3348 8.2966 8.3260 8.2974 6.1325 5.9792 5.9725 5.9819 5.9891 6.2429 6.2356 6.2283 6.2255 0.8391 0.8432 0.9049 0.9081 0.9144 0.9070 0.9063 0.9123 0.9020 0.8986 0.9123 0.9138 0.9101 0.9132 0.9128 0.9148 0.9156 0.9238 0.9146 0.9155 0.9196 0.9179 16.0000 16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.1253 -0.1385 -0.4042 -0.4067 0.6100 0.6268 -0.3348 -0.2966 -0.3260 -0.2974 -0.1325 0.0208 0.0275 0.0181 0.0109 -0.2429 -0.2356 -0.2283 -0.2255 0.1609 0.1568 0.0951 0.0919 0.0856 0.0930 0.0937 0.0877 0.0980 0.1014 0.0877 0.0862 0.0899 0.0868 0.0872 0.0852 0.0844 0.0762 0.0854 0.0845 0.0804 0.0821 2.3062 2.3015 2.0363 2.0401 5.4188 5.4339 2.1127 2.1202 2.1360 2.1242 3.9126 3.8964 3.8663 3.8799 3.8620 3.8895 3.9282 3.9583 3.9344 1.0218 1.0256 0.9899 1.0126 1.0159 0.9948 1.0056 0.9960 1.0102 0.9945 1.0141 1.0185 1.0043 1.0152 1.0094 1.0123 1.0075 1.0079 1.0055 1.0115 1.0055 1.0205 2.3062 2.3015 2.0363 2.0401 5.4188 5.4339 2.1127 2.1202 2.1360 2.1242 3.9126 3.8964 3.8663 3.8799 3.8620 3.8895 3.9282 3.9583 3.9344 1.0218 1.0256 0.9899 1.0126 1.0159 0.9948 1.0056 0.9960 1.0102 0.9945 1.0141 1.0185 1.0043 1.0152 1.0094 1.0123 1.0075 1.0079 1.0055 1.0115 1.0055 1.0205 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0958 0.9967 1.0864 0.9994 1.8068 1.8200 1.1544 1.1979 1.1830 1.2051 0.8970 0.8675 0.8895 0.8860 0.9484 0.9484 0.9539 0.9803 0.9970 0.9671 0.9838 0.9844 0.9780 0.9764 0.9762 0.9752 0.9803 0.9794 0.9837 0.9802 0.9874 0.9902 0.9886 0.9833 0.9902 0.9849 0.9905 0.9891 0.9916 0.9842 0 4 0 10 1 5 1 10 2 4 3 5 4 6 4 7 5 8 5 9 6 11 7 12 8 13 9 14 10 19 10 20 11 15 11 21 11 22 12 16 12 23 12 24 13 17 13 25 13 26 14 18 14 27 14 28 15 29 15 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.022810621 -2932.927928926489 1.57911 -1.68809 -0.10898 -1.71276 1.67193 -0.04082 -11.85078 11.13909 -0.71169 0.72114 1.83300