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:-.4448,-1.548,.8342;.2771,1.4411,1.0902;-3.4388,.0781,1.0072;3.2026,-.3044,1.0764;-2.1967,-.8886,-.0986;2.0229,.8571,.0967;-1.6265,-.1358,-1.3801;-2.7148,-2.2662,-.735;1.4615,.3214,-1.293;2.5997,2.2904,-.3289;-.121,-.1257,1.9102;-2.3206,.9188,-2.0576;-3.7464,-3.0537,-.1293;2.026,-.7905,-1.9944;3.6478,2.9397,.4016;-1.3028,1.8474,-2.6744;-3.271,-3.8068,1.0927;3.2865,-.4081,-2.7362;3.1896,3.4871,1.7342;-.9984,.0754,2.5247;.7107,-.4252,2.5475;-2.9644,.4756,-2.8213;-2.9573,1.4563,-1.3514;-4.5944,-2.4123,.1212;-4.0634,-3.7432,-.9112;2.2155,-1.6072,-1.2948;1.2419,-1.1106,-2.679;4.4791,2.2445,.5391;3.9838,3.7426,-.2537;-1.8202,2.6356,-3.2218;-.682,2.3108,-1.9101;-.6509,1.324,-3.3725;-3.0193,-3.1301,1.9085;-4.0672,-4.4652,1.441;-2.3981,-4.4204,.8717;3.1141,.4334,-3.4064;4.088,-.1461,-2.0453;3.6304,-1.2523,-3.3348;2.9213,2.6893,2.4257;4.0027,4.0567,2.1855;2.3331,4.1512,1.6234; 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 2780.8706226801 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 2.340e-04 Time for diagonalization 0.293 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.438 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:-.4448,-1.548,.8342;.2771,1.4411,1.0902;-3.4388,.0781,1.0072;3.2026,-.3044,1.0764;-2.1967,-.8886,-.0986;2.0229,.8571,.0967;-1.6265,-.1358,-1.3801;-2.7148,-2.2662,-.735;1.4615,.3214,-1.293;2.5997,2.2904,-.3289;-.121,-.1257,1.9102;-2.3206,.9188,-2.0576;-3.7464,-3.0537,-.1293;2.026,-.7905,-1.9944;3.6478,2.9397,.4016;-1.3028,1.8474,-2.6744;-3.271,-3.8068,1.0927;3.2865,-.4081,-2.7362;3.1896,3.4871,1.7342;-.9984,.0754,2.5247;.7107,-.4252,2.5475;-2.9644,.4756,-2.8213;-2.9573,1.4563,-1.3514;-4.5944,-2.4123,.1212;-4.0634,-3.7432,-.9112;2.2155,-1.6072,-1.2948;1.2419,-1.1106,-2.679;4.4791,2.2445,.5391;3.9838,3.7426,-.2537;-1.8202,2.6356,-3.2218;-.682,2.3108,-1.9101;-.6509,1.324,-3.3725;-3.0193,-3.1301,1.9085;-4.0672,-4.4652,1.441;-2.3981,-4.4204,.8717;3.1141,.4334,-3.4064;4.088,-.1461,-2.0453;3.6304,-1.2523,-3.3348;2.9213,2.6893,2.4257;4.0027,4.0567,2.1855;2.3331,4.1512,1.6234; 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:-.4448,-1.548,.8342;.2771,1.4411,1.0902;-3.4388,.0781,1.0072;3.2026,-.3044,1.0764;-2.1967,-.8886,-.0986;2.0229,.8571,.0967;-1.6265,-.1358,-1.3801;-2.7148,-2.2662,-.735;1.4615,.3214,-1.293;2.5997,2.2904,-.3289;-.121,-.1257,1.9102;-2.3206,.9188,-2.0576;-3.7464,-3.0537,-.1293;2.026,-.7905,-1.9944;3.6478,2.9397,.4016;-1.3028,1.8474,-2.6744;-3.271,-3.8068,1.0927;3.2865,-.4081,-2.7362;3.1896,3.4871,1.7342;-.9984,.0754,2.5247;.7107,-.4252,2.5475;-2.9644,.4756,-2.8213;-2.9573,1.4563,-1.3514;-4.5944,-2.4123,.1212;-4.0634,-3.7432,-.9112;2.2155,-1.6072,-1.2948;1.2419,-1.1106,-2.679;4.4791,2.2445,.5391;3.9838,3.7426,-.2537;-1.8202,2.6356,-3.2218;-.682,2.3108,-1.9101;-.6509,1.324,-3.3725;-3.0193,-3.1301,1.9085;-4.0672,-4.4652,1.441;-2.3981,-4.4204,.8717;3.1141,.4334,-3.4064;4.088,-.1461,-2.0453;3.6304,-1.2523,-3.3348;2.9213,2.6893,2.4257;4.0027,4.0567,2.1855;2.3331,4.1512,1.6234; -2932.90288211 2780.87062268 -5713.77350479 -9584.25987062 3870.48636584 -5858.73550783 2925.83262572 2.00241649 101.000099353336 101.000099353336 202.000198706671 -173.646383551710 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 -2420.7859 -2420.7634 -2419.3059 -2419.2917 -2102.9939 -2102.9878 -524.3767 -524.3588 -524.2631 -524.2468 -281.6075 -281.3993 -281.3760 -281.2693 -281.2681 -279.4969 -279.4894 -279.4673 -279.3796 -219.3312 -219.3101 -217.8888 -217.8743 -184.2724 -184.2644 -163.6407 -163.6188 -163.5549 -163.5350 -163.4118 -163.3901 -162.1966 -162.1802 -162.0415 -162.0368 -162.0275 -162.0233 -134.0044 -133.9978 -133.9937 -133.9856 -133.9671 -133.9579 -32.6290 -32.5966 -31.5749 -31.5422 -25.9542 -24.7927 -24.4152 -23.8843 -23.8635 -23.4858 -22.8919 -22.3871 -21.2487 -20.9001 -20.2936 -20.2326 -19.8870 -18.1361 -17.8541 -17.1206 -17.0917 -16.5254 -16.1874 -16.1349 -15.9187 -15.7310 -15.4519 -15.2031 -14.8701 -14.7054 -14.5892 -14.3477 -13.9937 -13.7815 -13.6235 -13.5878 -13.2974 -13.2666 -13.1338 -13.0536 -12.9573 -12.8483 -12.4619 -12.0296 -11.8077 -11.7907 -11.5151 -11.4265 -11.2971 -11.0126 -10.9409 -10.7670 -9.9202 -9.5170 -9.4035 -9.2393 -8.9688 -8.8879 1.4905 2.1681 2.7038 2.7595 2.9594 3.0178 3.3446 3.3622 3.6115 3.6396 3.6816 3.9443 4.1243 4.2100 4.2553 4.4304 4.5691 4.6485 4.8432 4.8737 4.9925 5.0944 5.1263 5.3305 5.3847 5.4886 5.5479 5.6316 5.7018 5.8241 5.8953 6.0163 6.0746 6.1811 6.2610 6.5027 6.6864 6.8461 6.9145 7.1023 7.1555 7.2595 7.4328 7.5482 7.6842 7.8387 7.9953 8.0401 8.3275 8.3992 8.4691 8.5455 8.6674 8.8075 8.8313 8.9377 9.1160 9.3777 9.4353 9.6446 9.7404 9.8147 10.0854 10.1311 10.2655 10.5834 10.8188 10.9648 11.2291 11.3955 11.5628 11.5805 11.7721 11.9568 12.2134 12.3553 12.3746 12.5793 12.7190 12.8542 12.9999 13.1519 13.1956 13.2364 13.3147 13.3710 13.5057 13.5771 13.6268 13.6713 13.7545 13.8622 13.9088 13.9558 14.0526 14.0980 14.1530 14.2541 14.4670 14.4823 14.5816 14.6703 14.7670 14.8695 14.9128 15.0723 15.1112 15.2234 15.2837 15.3843 15.4513 15.6237 15.8135 15.8595 15.9585 15.9978 16.1455 16.3386 16.5867 16.7100 16.7649 16.9411 17.2597 17.3587 17.4921 17.5706 17.8081 17.9867 18.2169 18.3547 18.4647 18.6147 18.6963 18.8105 19.0348 19.2531 19.4986 19.6804 19.9009 19.9720 20.0388 20.2586 20.6204 20.8782 20.9357 21.0917 21.3668 21.5064 21.6854 21.9659 22.1522 22.5220 22.6001 22.7507 23.0284 23.1606 23.2252 23.4077 23.8571 23.9869 24.1063 24.1650 24.2984 24.4434 24.6578 24.7249 24.9155 24.9375 25.1510 25.3627 25.5389 25.8039 25.9101 26.0881 26.1970 26.2454 26.4903 26.7628 26.8151 27.1170 27.1686 27.3401 27.4290 27.6965 27.7894 27.9264 27.9433 28.0661 28.2273 28.3282 28.3593 28.5636 28.7430 28.9897 29.0077 29.3993 29.4723 29.6440 29.8293 30.2096 30.2973 30.4880 30.5996 30.7860 30.8860 31.0189 31.2228 31.2791 31.5723 31.6869 31.8269 31.9617 32.1250 32.3366 32.6400 32.6932 32.9415 33.0801 33.1457 33.3240 33.4439 33.6100 33.7125 34.0358 34.1464 34.3104 34.3749 34.4292 34.5962 34.7610 34.8748 35.0469 35.2335 35.3746 35.4417 35.6355 35.9824 36.1033 36.1961 36.5994 37.1078 37.2960 37.4664 37.7008 37.7832 37.9775 38.5326 38.7003 38.9969 39.1540 39.2310 39.5230 39.7322 39.8589 39.9493 39.9944 40.1888 40.4246 40.4740 40.6220 40.6509 40.7611 40.9554 41.0131 41.0907 41.2171 41.3166 41.4163 41.6573 41.6814 41.7659 41.8540 42.0905 42.2930 42.3422 42.3985 42.4847 42.6471 42.9320 42.9890 43.1093 43.1938 43.2870 43.3918 43.5910 43.7229 43.7738 44.0131 44.1020 44.2519 44.3340 44.4620 44.6302 44.7324 44.8033 44.9583 45.0876 45.1750 45.3097 45.3540 45.4467 45.6070 45.6238 45.8270 45.8887 46.0639 46.0895 46.2194 46.4277 46.6818 46.7112 46.8375 47.0523 47.1875 47.2979 47.3551 47.6836 47.8962 48.0356 48.1382 48.2174 48.3845 48.5701 48.7705 48.9523 49.0618 49.3282 49.5652 49.7377 49.9807 50.4120 50.7732 50.9311 51.1980 51.3953 51.4657 51.7013 51.8402 52.2052 52.4940 52.6122 52.9070 52.9656 53.1576 53.2086 53.5016 54.0402 54.1699 54.2598 54.5295 55.0254 55.4430 55.7173 55.8462 56.1525 56.3477 56.5878 56.7885 56.9012 56.9449 57.1232 57.4420 57.4516 57.6081 57.8211 57.9849 58.2893 58.4816 58.6531 58.9801 59.1521 59.5548 59.7183 59.9903 60.0391 60.0655 60.3390 60.7200 60.7786 61.1456 61.4396 61.8960 61.9808 62.1543 62.5755 62.6425 62.8450 63.0882 63.3811 63.8347 64.2260 64.6824 64.8042 65.0026 65.3156 65.5423 65.6908 65.9540 66.2133 66.4073 66.5507 66.8583 66.9327 67.1277 67.5858 68.0471 68.4783 68.9197 69.2417 69.3347 69.8352 70.2662 70.3589 70.5279 70.9427 71.0331 71.0694 71.4145 71.8160 71.9772 72.2943 72.3721 72.6555 72.9512 73.0200 73.6019 73.6668 73.7502 73.8642 74.0586 74.3376 74.5749 74.6986 74.7183 75.0856 75.4795 75.5551 75.6911 76.3986 76.7798 76.8757 77.0787 77.3302 77.8848 78.2719 78.3508 78.6265 78.8915 79.0143 79.1359 79.2393 79.3900 79.6937 80.1689 80.3670 80.5768 80.6607 80.8291 80.8750 80.9432 81.0689 81.1778 81.4547 81.7028 81.8665 82.3600 82.5154 82.9008 82.9574 83.0181 83.1410 83.1997 83.6073 83.7524 83.9653 84.1100 84.5303 84.6689 84.9639 85.0851 85.3813 85.4241 85.4965 85.5729 85.9076 86.0399 86.1659 86.2862 86.3530 86.4662 86.8053 86.9564 87.0924 87.4314 87.6993 87.8625 87.9867 88.0581 88.2919 88.3694 88.7873 88.8880 89.0731 89.2269 89.5671 89.6064 89.7347 89.9653 90.0317 90.3517 90.5078 90.5834 90.6078 91.1188 91.2212 91.4083 91.7373 91.9786 92.1970 92.4088 92.6820 93.5204 93.5699 94.0185 94.2386 94.3809 94.4303 94.6165 95.0446 95.2232 96.9490 97.2273 97.2858 97.3622 97.5011 97.7197 97.7702 97.8486 98.2105 98.4991 98.6851 98.8192 99.2387 99.3947 99.9019 100.0778 100.1689 100.2359 100.3902 100.6488 100.7408 100.8790 101.1141 101.2201 101.2342 101.5427 101.6977 101.8571 101.9381 102.0992 102.1703 102.6415 102.6973 102.7843 102.9299 103.8865 104.3886 104.7211 104.8647 105.1323 105.3990 105.6282 105.8220 105.9889 106.1572 106.3168 106.4007 106.4703 106.6639 106.8545 107.2951 107.4436 107.5387 107.6924 107.8912 108.4552 108.7239 108.7762 108.9067 109.0691 109.4548 109.5598 109.8587 110.3243 110.4432 110.7934 110.8243 110.8855 111.1201 111.4527 111.4979 111.6120 111.8014 112.2701 112.4225 112.6193 113.0138 113.2051 113.3033 113.4027 113.4861 113.8055 113.8484 114.0822 114.1946 114.2170 114.2787 114.4958 114.5604 114.8887 114.9886 115.1114 115.2461 115.4041 115.6954 115.9196 117.1562 117.2312 117.5079 117.8115 118.1896 118.4688 118.6189 118.7370 119.0201 119.4655 119.4689 119.7486 119.8354 120.9687 121.0842 121.3576 121.5404 121.9702 122.1955 122.2459 122.5865 122.7866 122.9284 123.0942 123.3294 126.0050 126.2161 126.3093 126.7847 126.8639 126.9804 127.1868 127.3538 128.0383 128.0835 128.4794 128.7360 129.1590 129.2047 129.3696 129.4977 130.2108 130.3956 131.3833 132.9312 133.0043 133.2005 133.3977 133.5364 133.6256 133.6579 133.7898 134.0728 134.1289 134.3821 134.5921 134.7146 134.9706 135.0224 135.2706 136.2083 136.2814 136.3117 136.4650 137.5754 138.0021 138.0423 138.5091 138.7122 141.2579 141.4994 141.9551 142.2056 142.5295 143.1092 143.2074 143.4367 143.5174 143.6495 143.6735 143.8576 144.0789 144.1957 144.7583 144.8633 145.1794 145.7761 146.9509 147.0082 147.4092 147.6218 147.8001 147.9285 148.0348 148.0654 148.0912 148.1524 148.2090 148.2643 148.2972 148.4702 148.6036 148.7628 148.8460 149.8686 149.8995 150.0810 150.2761 150.6146 150.6544 150.7214 150.8112 151.3262 152.0124 152.1103 152.1851 153.1710 153.2170 153.4497 153.8442 154.5869 154.6022 154.7538 154.9250 155.3601 155.7424 155.8119 155.9148 156.3939 156.5565 156.6435 156.6891 156.8489 157.8462 157.8896 158.0368 158.4114 160.8450 161.0699 161.6183 162.0571 162.6892 162.7951 163.2480 163.7403 165.9825 166.2673 166.9487 167.0423 168.5643 168.6248 169.8294 169.9876 170.9782 172.1182 173.8474 173.9403 179.3785 179.7307 182.4104 183.1015 183.1766 183.2675 183.9155 184.3009 185.9391 186.1712 186.5036 187.2058 187.4836 187.6358 187.8814 188.2520 188.6709 188.9222 189.1190 189.5517 189.6766 190.1164 190.2650 190.6361 190.8988 191.2001 191.4938 191.8778 192.2329 192.7967 192.9899 193.2294 195.1779 195.4507 197.2613 197.3522 197.6814 197.7008 200.2212 200.6173 201.1339 201.5322 211.4082 211.8036 219.0939 219.6708 231.4537 231.5099 247.2806 247.6249 248.1968 248.7923 249.1639 250.5908 254.9331 257.1678 259.0599 259.6237 260.6809 261.8325 432.8960 433.7633 521.7214 523.1593 531.5863 532.1242 628.6744 636.3128 636.3681 636.6663 637.3828 646.1926 646.3350 646.4108 647.2067 1203.3243 1203.9785 1204.1540 1204.6411 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 -0.127214 -0.129231 -0.408878 -0.401570 0.619007 0.601961 -0.292777 -0.335519 -0.295012 -0.334899 -0.129630 0.008328 0.020676 0.024864 0.025172 -0.228370 -0.241489 -0.225399 -0.244899 0.157651 0.156715 0.096812 0.096791 0.092326 0.094536 0.093771 0.091919 0.090021 0.095872 0.089772 0.083061 0.078403 0.085602 0.087118 0.089623 0.087346 0.079761 0.083337 0.086735 0.087531 0.090176 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 16.1272 16.1292 16.4089 16.4016 14.3810 14.3980 8.2928 8.3355 8.2950 8.3349 6.1296 5.9917 5.9793 5.9751 5.9748 6.2284 6.2415 6.2254 6.2449 0.8423 0.8433 0.9032 0.9032 0.9077 0.9055 0.9062 0.9081 0.9100 0.9041 0.9102 0.9169 0.9216 0.9144 0.9129 0.9104 0.9127 0.9202 0.9167 0.9133 0.9125 0.9098 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 -0.1272 -0.1292 -0.4089 -0.4016 0.6190 0.6020 -0.2928 -0.3355 -0.2950 -0.3349 -0.1296 0.0083 0.0207 0.0249 0.0252 -0.2284 -0.2415 -0.2254 -0.2449 0.1577 0.1567 0.0968 0.0968 0.0923 0.0945 0.0938 0.0919 0.0900 0.0959 0.0898 0.0831 0.0784 0.0856 0.0871 0.0896 0.0873 0.0798 0.0833 0.0867 0.0875 0.0902 2.3019 2.2989 2.0358 2.0348 5.4324 5.4268 2.1339 2.1191 2.1186 2.1002 3.9104 3.8704 3.8985 3.8649 3.8905 3.9404 3.8877 3.9271 3.8972 1.0216 1.0233 0.9922 1.0125 1.0130 0.9904 1.0148 0.9942 1.0122 0.9903 1.0113 1.0168 1.0061 1.0198 1.0141 1.0043 1.0056 1.0211 1.0106 1.0196 1.0139 1.0043 2.3019 2.2989 2.0358 2.0348 5.4324 5.4268 2.1339 2.1191 2.1186 2.1002 3.9104 3.8704 3.8985 3.8649 3.8905 3.9404 3.8877 3.9271 3.8972 1.0216 1.0233 0.9922 1.0125 1.0130 0.9904 1.0148 0.9942 1.0122 0.9903 1.0113 1.0168 1.0061 1.0198 1.0141 1.0043 1.0056 1.0211 1.0106 1.0196 1.0139 1.0043 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0937 0.9923 1.0947 0.9962 1.8085 1.8043 1.2093 1.1671 1.1993 1.1473 0.8960 0.8946 0.8677 0.8928 0.9500 0.9517 0.9765 0.9799 0.9755 0.9547 0.9970 0.9807 0.9693 0.9849 0.9820 0.9564 0.9944 0.9800 0.9880 0.9861 0.9919 0.9803 0.9841 0.9873 0.9889 0.9782 0.9882 0.9800 0.9843 0.9880 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 -0.023705506 -2932.926587614091 4.46728 -4.37762 0.08966 2.41712 -2.39042 0.02670 -10.16773 9.41400 -0.75372 0.75950 1.93050